Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2828. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclo 631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/10=4,14=-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=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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=101,11=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 -3.77778 1.74074 0. H -3.51865 1.62259 -1.07495 H -2.97788 1.22259 0.56359 C -3.77782 3.23653 0.36968 H -2.97794 3.75472 -0.19389 H -3.51873 3.35468 1.44463 C -6.25082 1.76066 0.26542 H -7.21515 1.2803 0.41133 C -6.25086 3.21648 0.10425 H -7.21525 3.69673 -0.04162 C -5.10059 3.90762 0.13587 H -5.06734 4.98837 0.02531 C -5.10051 1.06957 0.23376 H -5.06721 -0.01118 0.34427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.112 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1072 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5408 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5016 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1072 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.112 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.5016 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4647 calculate D2E/DX2 analytically ! ! R10 R(7,13) 1.3423 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3423 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9005 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5771 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 107.9548 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4022 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 110.3638 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 113.3621 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.4025 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.5765 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 113.3621 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9008 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 110.3632 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 107.9555 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 116.9938 calculate D2E/DX2 analytically ! ! A14 A(8,7,13) 122.3987 calculate D2E/DX2 analytically ! ! A15 A(9,7,13) 120.6073 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 116.991 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 120.607 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 122.4019 calculate D2E/DX2 analytically ! ! A19 A(4,11,9) 121.8996 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 115.6765 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 122.398 calculate D2E/DX2 analytically ! ! A22 A(1,13,7) 121.9001 calculate D2E/DX2 analytically ! ! A23 A(1,13,14) 115.6763 calculate D2E/DX2 analytically ! ! A24 A(7,13,14) 122.3977 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -35.6714 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -151.364 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) 87.9707 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 80.0209 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -35.6717 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) -156.337 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) -156.3364 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) 87.9711 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,11) -32.6942 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,7) -98.1355 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,14) 80.0546 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,7) 146.5573 calculate D2E/DX2 analytically ! ! D13 D(3,1,13,14) -35.2526 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,7) 23.4424 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,14) -158.3674 calculate D2E/DX2 analytically ! ! D16 D(1,4,11,9) 23.4465 calculate D2E/DX2 analytically ! ! D17 D(1,4,11,12) -158.3637 calculate D2E/DX2 analytically ! ! D18 D(5,4,11,9) 146.5613 calculate D2E/DX2 analytically ! ! D19 D(5,4,11,12) -35.249 calculate D2E/DX2 analytically ! ! D20 D(6,4,11,9) -98.1311 calculate D2E/DX2 analytically ! ! D21 D(6,4,11,12) 80.0587 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) -10.9167 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) 169.2032 calculate D2E/DX2 analytically ! ! D24 D(13,7,9,10) 169.2025 calculate D2E/DX2 analytically ! ! D25 D(13,7,9,11) -10.6775 calculate D2E/DX2 analytically ! ! D26 D(8,7,13,1) 178.5657 calculate D2E/DX2 analytically ! ! D27 D(8,7,13,14) 0.4976 calculate D2E/DX2 analytically ! ! D28 D(9,7,13,1) -1.5601 calculate D2E/DX2 analytically ! ! D29 D(9,7,13,14) -179.6282 calculate D2E/DX2 analytically ! ! D30 D(7,9,11,4) -1.5644 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) -179.6321 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,4) 178.5621 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,12) 0.4945 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.777778 1.740741 0.000000 2 1 0 -3.518648 1.622593 -1.074949 3 1 0 -2.977878 1.222593 0.563585 4 6 0 -3.777824 3.236527 0.369679 5 1 0 -2.977942 3.754724 -0.193885 6 1 0 -3.518729 3.354678 1.444634 7 6 0 -6.250816 1.760661 0.265424 8 1 0 -7.215154 1.280299 0.411326 9 6 0 -6.250861 3.216478 0.104254 10 1 0 -7.215250 3.696732 -0.041618 11 6 0 -5.100590 3.907624 0.135871 12 1 0 -5.067340 4.988372 0.025307 13 6 0 -5.100510 1.069575 0.233763 14 1 0 -5.067210 -0.011179 0.344265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112035 0.000000 3 H 1.107224 1.771222 0.000000 4 C 1.540791 2.181492 2.175648 0.000000 5 H 2.175651 2.369519 2.643000 1.107223 0.000000 6 H 2.181483 3.057518 2.369505 1.112033 1.771223 7 C 2.487321 3.046376 3.330246 2.881794 3.859917 8 H 3.492385 3.998792 4.240403 3.955224 4.943989 9 C 2.881806 3.375793 3.859920 2.487321 3.330254 10 H 3.955230 4.362877 4.943982 3.492399 4.240440 11 C 2.542376 3.031500 3.449382 1.501582 2.153544 12 H 3.494384 3.864903 4.340125 2.202363 2.436292 13 C 1.501575 2.126228 2.153547 2.542371 3.449377 14 H 2.202357 2.661094 2.436309 3.494389 4.340123 6 7 8 9 10 6 H 0.000000 7 C 3.375756 0.000000 8 H 4.362835 1.087190 0.000000 9 C 3.046352 1.464711 2.184707 0.000000 10 H 3.998776 2.184669 2.458517 1.087184 0.000000 11 C 2.126239 2.439109 3.383799 1.342314 2.132549 12 H 2.661135 3.446214 4.302548 2.132267 2.507256 13 C 3.031491 1.342314 2.132523 2.439113 3.383772 14 H 3.864919 2.132265 2.507205 3.446216 4.302509 11 12 13 14 11 C 0.000000 12 H 1.086898 0.000000 13 C 2.839737 3.924478 0.000000 14 H 3.924482 5.009715 1.086899 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201960 0.747858 -0.184832 2 1 0 -1.461091 0.866005 -1.259781 3 1 0 -2.001861 1.266004 0.378753 4 6 0 -1.201911 -0.747928 0.184847 5 1 0 -2.001792 -1.266127 -0.378717 6 1 0 -1.461006 -0.866080 1.259802 7 6 0 1.271078 0.727943 0.080592 8 1 0 2.235415 1.208306 0.226494 9 6 0 1.271125 -0.727874 -0.080578 10 1 0 2.235515 -1.208127 -0.226450 11 6 0 0.120856 -1.419023 -0.048961 12 1 0 0.087608 -2.499771 -0.159525 13 6 0 0.120770 1.419026 0.048931 14 1 0 0.087468 2.499780 0.159433 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830384 5.0097526 2.6466316 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3814674065 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.19D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.429433017 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 39 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 9.67D-02 1.52D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 8.65D-03 3.83D-02. 39 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 6.37D-05 1.64D-03. 39 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 1.48D-07 6.97D-05. 39 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.70D-10 3.01D-06. 28 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.31D-13 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-15 Solved reduced A of dimension 223 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18683 -10.18663 -10.18108 -10.18108 -10.17852 Alpha occ. eigenvalues -- -10.17820 -0.83062 -0.73576 -0.73553 -0.61209 Alpha occ. eigenvalues -- -0.58413 -0.49928 -0.47745 -0.44008 -0.41911 Alpha occ. eigenvalues -- -0.40794 -0.38343 -0.36302 -0.32880 -0.31129 Alpha occ. eigenvalues -- -0.30103 -0.20366 Alpha virt. eigenvalues -- -0.01812 0.08765 0.09714 0.13406 0.13673 Alpha virt. eigenvalues -- 0.14996 0.16829 0.17456 0.19442 0.21564 Alpha virt. eigenvalues -- 0.23564 0.26159 0.26574 0.34495 0.42244 Alpha virt. eigenvalues -- 0.48020 0.49816 0.52717 0.54622 0.58279 Alpha virt. eigenvalues -- 0.58421 0.60330 0.60914 0.63564 0.64526 Alpha virt. eigenvalues -- 0.64562 0.65798 0.71069 0.72489 0.76096 Alpha virt. eigenvalues -- 0.81726 0.83138 0.83850 0.85367 0.85625 Alpha virt. eigenvalues -- 0.89063 0.89297 0.92084 0.92374 0.96389 Alpha virt. eigenvalues -- 1.01314 1.05673 1.06284 1.16467 1.23009 Alpha virt. eigenvalues -- 1.32079 1.33081 1.35707 1.40071 1.42434 Alpha virt. eigenvalues -- 1.51551 1.51747 1.69353 1.70035 1.76016 Alpha virt. eigenvalues -- 1.82003 1.82943 1.84970 1.86516 1.89502 Alpha virt. eigenvalues -- 1.90811 1.94814 1.99757 2.03448 2.03669 Alpha virt. eigenvalues -- 2.07052 2.12508 2.16714 2.17361 2.24257 Alpha virt. eigenvalues -- 2.30665 2.32136 2.34189 2.38924 2.40327 Alpha virt. eigenvalues -- 2.44492 2.45796 2.47201 2.48170 2.51563 Alpha virt. eigenvalues -- 2.51758 2.55690 2.60136 2.63334 2.67234 Alpha virt. eigenvalues -- 2.67672 2.71653 2.79394 2.81171 2.87724 Alpha virt. eigenvalues -- 2.89325 3.01419 3.04337 3.22592 3.25263 Alpha virt. eigenvalues -- 3.27054 3.27830 3.31354 3.43610 3.44102 Alpha virt. eigenvalues -- 3.52959 3.78541 4.14872 4.22852 4.31048 Alpha virt. eigenvalues -- 4.50183 4.53539 4.77640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938205 0.369692 0.373151 0.364099 -0.032340 -0.035443 2 H 0.369692 0.639865 -0.037958 -0.035442 -0.010156 0.006557 3 H 0.373151 -0.037958 0.635140 -0.032341 0.001406 -0.010156 4 C 0.364099 -0.035442 -0.032341 4.938201 0.373149 0.369696 5 H -0.032340 -0.010156 0.001406 0.373149 0.635141 -0.037958 6 H -0.035443 0.006557 -0.010156 0.369696 -0.037958 0.639860 7 C -0.036255 -0.006019 0.002590 -0.027431 0.000812 0.003081 8 H 0.006194 -0.000180 -0.000150 -0.000048 0.000009 0.000013 9 C -0.027432 0.003081 0.000812 -0.036253 0.002590 -0.006021 10 H -0.000047 0.000013 0.000009 0.006194 -0.000150 -0.000180 11 C -0.029852 0.001296 0.003591 0.373253 -0.030245 -0.042335 12 H 0.004250 -0.000041 -0.000160 -0.053697 -0.005020 0.002094 13 C 0.373255 -0.042335 -0.030245 -0.029853 0.003591 0.001295 14 H -0.053698 0.002094 -0.005020 0.004250 -0.000160 -0.000041 7 8 9 10 11 12 1 C -0.036255 0.006194 -0.027432 -0.000047 -0.029852 0.004250 2 H -0.006019 -0.000180 0.003081 0.000013 0.001296 -0.000041 3 H 0.002590 -0.000150 0.000812 0.000009 0.003591 -0.000160 4 C -0.027431 -0.000048 -0.036253 0.006194 0.373253 -0.053697 5 H 0.000812 0.000009 0.002590 -0.000150 -0.030245 -0.005020 6 H 0.003081 0.000013 -0.006021 -0.000180 -0.042335 0.002094 7 C 4.783391 0.371915 0.430881 -0.047551 -0.036861 0.005147 8 H 0.371915 0.647543 -0.047549 -0.006347 0.006206 -0.000174 9 C 0.430881 -0.047549 4.783384 0.371916 0.662775 -0.033484 10 H -0.047551 -0.006347 0.371916 0.647541 -0.047845 -0.008101 11 C -0.036861 0.006206 0.662775 -0.047845 4.889081 0.370926 12 H 0.005147 -0.000174 -0.033484 -0.008101 0.370926 0.636391 13 C 0.662780 -0.047845 -0.036861 0.006207 -0.038104 0.000292 14 H -0.033484 -0.008102 0.005148 -0.000175 0.000292 0.000012 13 14 1 C 0.373255 -0.053698 2 H -0.042335 0.002094 3 H -0.030245 -0.005020 4 C -0.029853 0.004250 5 H 0.003591 -0.000160 6 H 0.001295 -0.000041 7 C 0.662780 -0.033484 8 H -0.047845 -0.008102 9 C -0.036861 0.005148 10 H 0.006207 -0.000175 11 C -0.038104 0.000292 12 H 0.000292 0.000012 13 C 4.889070 0.370925 14 H 0.370925 0.636394 Mulliken charges: 1 1 C -0.213779 2 H 0.109535 3 H 0.099330 4 C -0.213779 5 H 0.099328 6 H 0.109537 7 C -0.072995 8 H 0.078514 9 C -0.072987 10 H 0.078516 11 C -0.082179 12 H 0.081565 13 C -0.082172 14 H 0.081564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004914 4 C -0.004913 7 C 0.005520 9 C 0.005528 11 C -0.000613 13 C -0.000607 APT charges: 1 1 C -0.806103 2 H 0.368287 3 H 0.445901 4 C -0.806104 5 H 0.445899 6 H 0.368288 7 C -0.497114 8 H 0.493947 9 C -0.497110 10 H 0.493947 11 C -0.493077 12 H 0.488154 13 C -0.493067 14 H 0.488152 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008085 4 C 0.008083 7 C -0.003167 9 C -0.003163 11 C -0.004924 13 C -0.004915 Electronic spatial extent (au): = 510.8918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4434 Y= 0.0000 Z= 0.0000 Tot= 0.4434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1935 YY= -34.8012 ZZ= -38.5144 XY= 0.0000 XZ= 0.0000 YZ= 0.3835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6429 YY= 1.0351 ZZ= -2.6780 XY= 0.0000 XZ= 0.0000 YZ= 0.3835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4547 YYY= 0.0001 ZZZ= 0.0001 XYY= -0.7263 XXY= 0.0002 XXZ= 0.0002 XZZ= -2.9449 YZZ= -0.0001 YYZ= -0.0002 XYZ= 0.4242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.2874 YYYY= -299.2834 ZZZZ= -58.2850 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0002 YYYZ= 3.7159 ZZZX= 0.0000 ZZZY= -1.6371 XXYY= -104.1726 XXZZ= -65.2027 YYZZ= -66.7366 XXYZ= 2.9137 YYXZ= 0.0002 ZZXY= 0.0001 N-N= 2.183814674065D+02 E-N=-9.765781332876D+02 KE= 2.310805652248D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.867 0.000 106.055 0.001 1.591 52.000 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008707297 0.000024469 -0.004601076 2 1 -0.000611320 0.000081986 0.005519550 3 1 -0.004831578 0.002454357 -0.004847502 4 6 0.008704997 -0.000023135 0.004596668 5 1 -0.004830530 -0.002455204 0.004847636 6 1 -0.000612059 -0.000080869 -0.005518942 7 6 0.000961144 -0.000113065 0.001526725 8 1 0.001770396 -0.003126037 -0.000476840 9 6 0.000960627 0.000104393 -0.001524065 10 1 0.001769155 0.003133460 0.000473750 11 6 -0.001552644 0.004900068 -0.003829944 12 1 -0.004441833 0.000850398 0.000363316 13 6 -0.001552058 -0.004901024 0.003832675 14 1 -0.004441593 -0.000849798 -0.000361950 ------------------------------------------------------------------- Cartesian Forces: Max 0.008707297 RMS 0.003510233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007106465 RMS 0.002458177 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00695 0.01190 0.01731 0.01797 Eigenvalues --- 0.02541 0.02624 0.03880 0.03956 0.04360 Eigenvalues --- 0.04866 0.07727 0.08089 0.09645 0.10371 Eigenvalues --- 0.10948 0.11372 0.12297 0.12437 0.18095 Eigenvalues --- 0.18191 0.20514 0.26268 0.28043 0.28876 Eigenvalues --- 0.30274 0.30552 0.31465 0.32018 0.33652 Eigenvalues --- 0.35695 0.35734 0.35811 0.35857 0.56491 Eigenvalues --- 0.57562 RFO step: Lambda=-2.54817050D-03 EMin= 1.09815131D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04231368 RMS(Int)= 0.00109841 Iteration 2 RMS(Cart)= 0.00121695 RMS(Int)= 0.00040354 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00040354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10144 -0.00549 0.00000 -0.01832 -0.01832 2.08312 R2 2.09235 -0.00711 0.00000 -0.02230 -0.02230 2.07005 R3 2.91167 0.00300 0.00000 0.00232 0.00194 2.91361 R4 2.83757 0.00570 0.00000 0.01769 0.01763 2.85520 R5 2.09235 -0.00711 0.00000 -0.02230 -0.02230 2.07005 R6 2.10144 -0.00549 0.00000 -0.01832 -0.01832 2.08312 R7 2.83758 0.00569 0.00000 0.01768 0.01762 2.85520 R8 2.05449 -0.00025 0.00000 -0.00035 -0.00035 2.05414 R9 2.76790 0.00381 0.00000 0.00386 0.00409 2.77199 R10 2.53661 -0.00215 0.00000 -0.00017 -0.00001 2.53659 R11 2.05448 -0.00025 0.00000 -0.00034 -0.00034 2.05414 R12 2.53661 -0.00215 0.00000 -0.00017 -0.00001 2.53659 R13 2.05394 0.00067 0.00000 0.00077 0.00077 2.05471 R14 2.05394 0.00067 0.00000 0.00077 0.00077 2.05471 A1 1.84831 -0.00074 0.00000 -0.00344 -0.00363 1.84468 A2 1.91248 0.00017 0.00000 0.00305 0.00320 1.91568 A3 1.88417 0.00050 0.00000 0.00796 0.00858 1.89275 A4 1.90943 0.00073 0.00000 0.00405 0.00468 1.91411 A5 1.92621 -0.00075 0.00000 0.00087 0.00111 1.92732 A6 1.97854 0.00004 0.00000 -0.01189 -0.01326 1.96529 A7 1.90943 0.00073 0.00000 0.00405 0.00468 1.91411 A8 1.91247 0.00017 0.00000 0.00306 0.00321 1.91568 A9 1.97854 0.00004 0.00000 -0.01189 -0.01325 1.96529 A10 1.84832 -0.00074 0.00000 -0.00344 -0.00363 1.84468 A11 1.92620 -0.00075 0.00000 0.00088 0.00112 1.92733 A12 1.88418 0.00049 0.00000 0.00795 0.00857 1.89275 A13 2.04193 0.00281 0.00000 0.02657 0.02664 2.06857 A14 2.13626 -0.00450 0.00000 -0.03073 -0.03066 2.10560 A15 2.10499 0.00169 0.00000 0.00420 0.00388 2.10887 A16 2.04188 0.00281 0.00000 0.02662 0.02669 2.06856 A17 2.10499 0.00169 0.00000 0.00420 0.00388 2.10887 A18 2.13632 -0.00451 0.00000 -0.03079 -0.03072 2.10560 A19 2.12755 -0.00201 0.00000 -0.01720 -0.01789 2.10966 A20 2.01893 0.00550 0.00000 0.04537 0.04543 2.06437 A21 2.13625 -0.00352 0.00000 -0.02909 -0.02893 2.10732 A22 2.12756 -0.00201 0.00000 -0.01721 -0.01789 2.10967 A23 2.01893 0.00551 0.00000 0.04537 0.04544 2.06437 A24 2.13624 -0.00352 0.00000 -0.02908 -0.02892 2.10732 D1 -0.62258 0.00000 0.00000 -0.08857 -0.08868 -0.71126 D2 -2.64180 0.00038 0.00000 -0.08844 -0.08877 -2.73057 D3 1.53538 -0.00040 0.00000 -0.09283 -0.09311 1.44227 D4 1.39663 -0.00038 0.00000 -0.08870 -0.08858 1.30805 D5 -0.62259 0.00000 0.00000 -0.08857 -0.08867 -0.71126 D6 -2.72859 -0.00078 0.00000 -0.09295 -0.09301 -2.82160 D7 -2.72858 -0.00078 0.00000 -0.09297 -0.09302 -2.82160 D8 1.53538 -0.00040 0.00000 -0.09284 -0.09312 1.44227 D9 -0.57062 -0.00118 0.00000 -0.09722 -0.09745 -0.66807 D10 -1.71279 -0.00004 0.00000 0.06607 0.06618 -1.64660 D11 1.39722 -0.00080 0.00000 0.03347 0.03324 1.43046 D12 2.55791 0.00096 0.00000 0.06522 0.06506 2.62297 D13 -0.61527 0.00021 0.00000 0.03262 0.03212 -0.58316 D14 0.40915 0.00055 0.00000 0.06788 0.06767 0.47681 D15 -2.76403 -0.00021 0.00000 0.03528 0.03472 -2.72931 D16 0.40922 0.00054 0.00000 0.06782 0.06761 0.47683 D17 -2.76397 -0.00021 0.00000 0.03523 0.03468 -2.72929 D18 2.55798 0.00096 0.00000 0.06516 0.06501 2.62298 D19 -0.61521 0.00021 0.00000 0.03258 0.03207 -0.58314 D20 -1.71271 -0.00004 0.00000 0.06601 0.06613 -1.64658 D21 1.39729 -0.00080 0.00000 0.03342 0.03319 1.43048 D22 -0.19053 0.00067 0.00000 0.00894 0.00918 -0.18135 D23 2.95315 0.00002 0.00000 -0.01136 -0.01131 2.94184 D24 2.95314 0.00002 0.00000 -0.01136 -0.01131 2.94183 D25 -0.18636 -0.00063 0.00000 -0.03165 -0.03180 -0.21816 D26 3.11656 -0.00056 0.00000 -0.02550 -0.02484 3.09172 D27 0.00869 0.00008 0.00000 0.00794 0.00756 0.01625 D28 -0.02723 0.00014 0.00000 -0.00401 -0.00385 -0.03108 D29 -3.13510 0.00078 0.00000 0.02943 0.02856 -3.10655 D30 -0.02730 0.00014 0.00000 -0.00395 -0.00379 -0.03109 D31 -3.13517 0.00078 0.00000 0.02948 0.02861 -3.10657 D32 3.11650 -0.00055 0.00000 -0.02544 -0.02478 3.09171 D33 0.00863 0.00009 0.00000 0.00799 0.00761 0.01624 Item Value Threshold Converged? Maximum Force 0.007106 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.153199 0.001800 NO RMS Displacement 0.042597 0.001200 NO Predicted change in Energy=-1.434176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774246 1.746171 -0.022646 2 1 0 -3.562533 1.660572 -1.101073 3 1 0 -2.955592 1.222176 0.482516 4 6 0 -3.774292 3.231096 0.392315 5 1 0 -2.955665 3.755142 -0.112837 6 1 0 -3.562596 3.316703 1.470745 7 6 0 -6.237791 1.762485 0.288497 8 1 0 -7.188947 1.260882 0.447470 9 6 0 -6.237835 3.214635 0.081170 10 1 0 -7.189022 3.716178 -0.077804 11 6 0 -5.092071 3.913410 0.108158 12 1 0 -5.097051 4.993889 -0.013395 13 6 0 -5.091986 1.063778 0.261502 14 1 0 -5.096902 -0.016703 0.383039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102340 0.000000 3 H 1.095424 1.751663 0.000000 4 C 1.541816 2.177521 2.171213 0.000000 5 H 2.171215 2.394185 2.601992 1.095424 0.000000 6 H 2.177518 3.058924 2.394179 1.102340 1.751664 7 C 2.483169 3.016338 3.332027 2.869917 3.860583 8 H 3.480905 3.963410 4.233677 3.942671 4.945296 9 C 2.869919 3.312106 3.860581 2.483168 3.332030 10 H 3.942673 4.292320 4.945294 3.480904 4.233681 11 C 2.539823 2.979430 3.456505 1.510907 2.153630 12 H 3.506790 3.827374 4.365500 2.240922 2.475867 13 C 1.510907 2.133542 2.153629 2.539822 3.456506 14 H 2.240920 2.714798 2.475869 3.506791 4.365502 6 7 8 9 10 6 H 0.000000 7 C 3.312095 0.000000 8 H 4.292309 1.087003 0.000000 9 C 3.016329 1.466876 2.203620 0.000000 10 H 3.963401 2.203619 2.510855 1.087003 0.000000 11 C 2.133541 2.443701 3.398224 1.342307 2.114399 12 H 2.714807 3.440117 4.303925 2.115674 2.452150 13 C 2.979425 1.342307 2.114398 2.443701 3.398222 14 H 3.827375 2.115674 2.452148 3.440116 4.303922 11 12 13 14 11 C 0.000000 12 H 1.087306 0.000000 13 C 2.853755 3.939717 0.000000 14 H 3.939718 5.026251 1.087307 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199781 0.739935 -0.216255 2 1 0 -1.411491 0.812763 -1.295620 3 1 0 -2.018428 1.269885 0.282667 4 6 0 -1.199755 -0.739974 0.216257 5 1 0 -2.018390 -1.269951 -0.282656 6 1 0 -1.411454 -0.812804 1.295625 7 6 0 1.263764 0.727272 0.095062 8 1 0 2.214927 1.230708 0.248086 9 6 0 1.263788 -0.727232 -0.095058 10 1 0 2.214968 -1.230635 -0.248083 11 6 0 0.118014 -1.425622 -0.059801 12 1 0 0.122979 -2.507465 -0.168554 13 6 0 0.117969 1.425626 0.059796 14 1 0 0.122900 2.507470 0.168532 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0501983 5.0311105 2.6568131 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4016892216 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.29D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclo 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002831 0.000000 0.000007 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.430850242 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173674 0.000182430 0.000040077 2 1 -0.000407951 0.000083715 -0.000171608 3 1 0.000360188 -0.000131553 -0.000234299 4 6 0.000173672 -0.000182374 -0.000040143 5 1 0.000360180 0.000131485 0.000234266 6 1 -0.000407917 -0.000083591 0.000171521 7 6 -0.000082028 0.000031850 -0.000033032 8 1 0.000023375 -0.000058112 -0.000020476 9 6 -0.000082198 -0.000031995 0.000032946 10 1 0.000023389 0.000058236 0.000020354 11 6 0.000082633 0.000280792 -0.000330173 12 1 -0.000149808 0.000018236 -0.000079045 13 6 0.000082586 -0.000280894 0.000330217 14 1 -0.000149795 -0.000018223 0.000079395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407951 RMS 0.000183456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273926 RMS 0.000117608 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-03 DEPred=-1.43D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0635D+00 Trust test= 9.88D-01 RLast= 3.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00695 0.01189 0.01731 0.01796 Eigenvalues --- 0.02540 0.02622 0.03879 0.03967 0.04359 Eigenvalues --- 0.04884 0.07724 0.08088 0.09648 0.10368 Eigenvalues --- 0.10837 0.11366 0.12295 0.12380 0.18094 Eigenvalues --- 0.18097 0.20495 0.26187 0.28039 0.28691 Eigenvalues --- 0.30273 0.30524 0.31463 0.32289 0.33525 Eigenvalues --- 0.35695 0.35723 0.35804 0.35857 0.56484 Eigenvalues --- 0.57585 RFO step: Lambda=-2.88789940D-04 EMin= 1.14389311D-03 Quartic linear search produced a step of 0.11445. Iteration 1 RMS(Cart)= 0.05608074 RMS(Int)= 0.00169096 Iteration 2 RMS(Cart)= 0.00195731 RMS(Int)= 0.00047308 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00047308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08312 0.00008 -0.00210 0.00428 0.00218 2.08530 R2 2.07005 0.00022 -0.00255 0.00303 0.00048 2.07053 R3 2.91361 0.00014 0.00022 -0.00965 -0.00989 2.90372 R4 2.85520 0.00027 0.00202 -0.00103 0.00083 2.85603 R5 2.07005 0.00022 -0.00255 0.00303 0.00048 2.07053 R6 2.08312 0.00008 -0.00210 0.00428 0.00218 2.08530 R7 2.85520 0.00027 0.00202 -0.00103 0.00083 2.85603 R8 2.05414 0.00000 -0.00004 0.00017 0.00013 2.05426 R9 2.77199 0.00009 0.00047 0.00004 0.00089 2.77288 R10 2.53659 0.00007 0.00000 0.00216 0.00238 2.53898 R11 2.05414 0.00000 -0.00004 0.00017 0.00013 2.05426 R12 2.53659 0.00007 0.00000 0.00216 0.00238 2.53898 R13 2.05471 0.00003 0.00009 -0.00047 -0.00038 2.05433 R14 2.05471 0.00003 0.00009 -0.00047 -0.00038 2.05433 A1 1.84468 0.00001 -0.00042 0.00646 0.00577 1.85046 A2 1.91568 0.00001 0.00037 -0.00400 -0.00339 1.91229 A3 1.89275 -0.00005 0.00098 -0.00014 0.00132 1.89406 A4 1.91411 0.00005 0.00054 0.00455 0.00589 1.92000 A5 1.92732 0.00000 0.00013 0.01055 0.01127 1.93859 A6 1.96529 -0.00002 -0.00152 -0.01612 -0.01957 1.94571 A7 1.91411 0.00005 0.00054 0.00455 0.00589 1.92000 A8 1.91568 0.00001 0.00037 -0.00400 -0.00339 1.91229 A9 1.96529 -0.00002 -0.00152 -0.01612 -0.01957 1.94571 A10 1.84468 0.00001 -0.00042 0.00646 0.00577 1.85046 A11 1.92733 0.00000 0.00013 0.01055 0.01127 1.93859 A12 1.89275 -0.00005 0.00098 -0.00013 0.00132 1.89406 A13 2.06857 0.00003 0.00305 -0.00210 0.00119 2.06975 A14 2.10560 -0.00009 -0.00351 0.00585 0.00258 2.10818 A15 2.10887 0.00006 0.00044 -0.00377 -0.00382 2.10506 A16 2.06856 0.00003 0.00305 -0.00210 0.00119 2.06975 A17 2.10887 0.00006 0.00044 -0.00377 -0.00382 2.10506 A18 2.10560 -0.00009 -0.00352 0.00586 0.00258 2.10818 A19 2.10966 -0.00008 -0.00205 -0.01060 -0.01366 2.09600 A20 2.06437 0.00021 0.00520 0.00431 0.00996 2.07433 A21 2.10732 -0.00013 -0.00331 0.00607 0.00325 2.11057 A22 2.10967 -0.00008 -0.00205 -0.01060 -0.01366 2.09600 A23 2.06437 0.00021 0.00520 0.00431 0.00996 2.07433 A24 2.10732 -0.00013 -0.00331 0.00607 0.00325 2.11057 D1 -0.71126 -0.00023 -0.01015 -0.11870 -0.12890 -0.84016 D2 -2.73057 -0.00027 -0.01016 -0.12681 -0.13730 -2.86787 D3 1.44227 -0.00021 -0.01066 -0.11307 -0.12386 1.31841 D4 1.30805 -0.00019 -0.01014 -0.11059 -0.12051 1.18755 D5 -0.71126 -0.00023 -0.01015 -0.11870 -0.12890 -0.84016 D6 -2.82160 -0.00017 -0.01064 -0.10496 -0.11547 -2.93707 D7 -2.82160 -0.00017 -0.01065 -0.10495 -0.11546 -2.93707 D8 1.44227 -0.00021 -0.01066 -0.11306 -0.12386 1.31841 D9 -0.66807 -0.00014 -0.01115 -0.09932 -0.11042 -0.77849 D10 -1.64660 0.00013 0.00757 0.08516 0.09275 -1.55386 D11 1.43046 0.00006 0.00380 0.08155 0.08548 1.51594 D12 2.62297 0.00015 0.00745 0.07174 0.07878 2.70175 D13 -0.58316 0.00008 0.00368 0.06813 0.07152 -0.51164 D14 0.47681 0.00009 0.00774 0.06956 0.07694 0.55375 D15 -2.72931 0.00003 0.00397 0.06595 0.06967 -2.65964 D16 0.47683 0.00009 0.00774 0.06955 0.07692 0.55375 D17 -2.72929 0.00003 0.00397 0.06594 0.06966 -2.65963 D18 2.62298 0.00015 0.00744 0.07172 0.07877 2.70175 D19 -0.58314 0.00008 0.00367 0.06812 0.07150 -0.51164 D20 -1.64658 0.00013 0.00757 0.08515 0.09273 -1.55385 D21 1.43048 0.00006 0.00380 0.08154 0.08547 1.51595 D22 -0.18135 0.00003 0.00105 -0.03272 -0.03167 -0.21302 D23 2.94184 -0.00001 -0.00129 -0.03305 -0.03424 2.90760 D24 2.94183 -0.00001 -0.00129 -0.03305 -0.03423 2.90760 D25 -0.21816 -0.00006 -0.00364 -0.03338 -0.03680 -0.25496 D26 3.09172 -0.00004 -0.00284 -0.00368 -0.00632 3.08540 D27 0.01625 0.00001 0.00087 0.00010 0.00087 0.01711 D28 -0.03108 0.00000 -0.00044 -0.00327 -0.00368 -0.03476 D29 -3.10655 0.00006 0.00327 0.00052 0.00350 -3.10304 D30 -0.03109 0.00000 -0.00043 -0.00326 -0.00367 -0.03476 D31 -3.10657 0.00006 0.00327 0.00052 0.00352 -3.10305 D32 3.09171 -0.00004 -0.00284 -0.00369 -0.00631 3.08540 D33 0.01624 0.00001 0.00087 0.00010 0.00087 0.01711 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.190540 0.001800 NO RMS Displacement 0.056499 0.001200 NO Predicted change in Energy=-1.950297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779618 1.757517 -0.051264 2 1 0 -3.637757 1.722383 -1.145037 3 1 0 -2.926277 1.223785 0.381686 4 6 0 -3.779663 3.219749 0.420933 5 1 0 -2.926353 3.753533 -0.012013 6 1 0 -3.637808 3.254891 1.514707 7 6 0 -6.227738 1.766057 0.312373 8 1 0 -7.176851 1.271415 0.502728 9 6 0 -6.227782 3.211062 0.057288 10 1 0 -7.176924 3.705645 -0.133071 11 6 0 -5.080848 3.910386 0.083128 12 1 0 -5.079148 4.986673 -0.069851 13 6 0 -5.080763 1.066802 0.286536 14 1 0 -5.078999 -0.009485 0.439513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103494 0.000000 3 H 1.095676 1.756612 0.000000 4 C 1.536585 2.171292 2.171101 0.000000 5 H 2.171102 2.432162 2.560200 1.095676 0.000000 6 H 2.171291 3.069661 2.432160 1.103494 1.756613 7 C 2.474994 2.972197 3.346418 2.849224 3.867096 8 H 3.476261 3.929846 4.252564 3.917089 4.949000 9 C 2.849225 3.220245 3.867097 2.474994 3.346417 10 H 3.917089 4.181281 4.949001 3.476262 4.252565 11 C 2.519148 2.894523 3.456753 1.511348 2.162291 12 H 3.480887 3.726825 4.358677 2.247565 2.481634 13 C 1.511348 2.135756 2.162292 2.519147 3.456752 14 H 2.247565 2.754513 2.481635 3.480887 4.358677 6 7 8 9 10 6 H 0.000000 7 C 3.220244 0.000000 8 H 4.181280 1.087070 0.000000 9 C 2.972197 1.467348 2.204854 0.000000 10 H 3.929847 2.204853 2.515893 1.087070 0.000000 11 C 2.135757 2.442552 3.396095 1.343569 2.117120 12 H 2.754516 3.440599 4.304805 2.118565 2.458800 13 C 2.894521 1.343569 2.117119 2.442552 3.396094 14 H 3.726825 2.118565 2.458797 3.440599 4.304804 11 12 13 14 11 C 0.000000 12 H 1.087106 0.000000 13 C 2.850850 3.936039 0.000000 14 H 3.936039 5.022056 1.087106 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190785 0.725082 -0.254012 2 1 0 -1.332643 0.733304 -1.348319 3 1 0 -2.044113 1.269324 0.165676 4 6 0 -1.190778 -0.725092 0.254012 5 1 0 -2.044102 -1.269342 -0.165676 6 1 0 -1.332637 -0.733314 1.348319 7 6 0 1.257334 0.725427 0.109731 8 1 0 2.206459 1.224577 0.287864 9 6 0 1.257341 -0.725416 -0.109731 10 1 0 2.206471 -1.224556 -0.287864 11 6 0 0.110389 -1.423863 -0.066699 12 1 0 0.108661 -2.503587 -0.193157 13 6 0 0.110377 1.423864 0.066699 14 1 0 0.108640 2.503588 0.193154 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0639518 5.0560941 2.6890210 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.8265080353 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.39D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclo 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003945 0.000000 0.000006 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.430917796 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796823 -0.000538208 0.000505633 2 1 -0.000089847 0.000033221 0.000363962 3 1 -0.000277073 -0.000131686 0.000030044 4 6 0.000796834 0.000538290 -0.000505812 5 1 -0.000277023 0.000131657 -0.000029996 6 1 -0.000089877 -0.000033105 -0.000363890 7 6 0.000072720 0.000087182 -0.000025312 8 1 0.000062866 -0.000062879 0.000036965 9 6 0.000072740 -0.000087352 0.000025461 10 1 0.000062869 0.000063137 -0.000037047 11 6 -0.000395993 0.000133630 0.000578223 12 1 -0.000169604 0.000009157 -0.000024579 13 6 -0.000395857 -0.000133909 -0.000578333 14 1 -0.000169578 -0.000009134 0.000024682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796834 RMS 0.000306933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590293 RMS 0.000173616 Search for a local minimum. Step number 3 out of a maximum of 81 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 2 3 DE= -6.76D-05 DEPred=-1.95D-04 R= 3.46D-01 Trust test= 3.46D-01 RLast= 4.68D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00244 0.00695 0.01187 0.01733 0.01796 Eigenvalues --- 0.02540 0.02625 0.03878 0.03997 0.04358 Eigenvalues --- 0.04936 0.07723 0.08085 0.09656 0.10360 Eigenvalues --- 0.10811 0.11362 0.12294 0.12362 0.18042 Eigenvalues --- 0.18092 0.20420 0.26231 0.28029 0.28685 Eigenvalues --- 0.30271 0.30509 0.31459 0.32257 0.33467 Eigenvalues --- 0.35695 0.35720 0.35803 0.35857 0.56456 Eigenvalues --- 0.57577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.00415481D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57929 0.42071 Iteration 1 RMS(Cart)= 0.02368748 RMS(Int)= 0.00027541 Iteration 2 RMS(Cart)= 0.00032761 RMS(Int)= 0.00009839 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08530 -0.00037 -0.00092 -0.00046 -0.00138 2.08392 R2 2.07053 -0.00014 -0.00020 -0.00017 -0.00038 2.07015 R3 2.90372 0.00059 0.00416 0.00126 0.00551 2.90924 R4 2.85603 0.00033 -0.00035 0.00119 0.00087 2.85691 R5 2.07053 -0.00014 -0.00020 -0.00017 -0.00038 2.07015 R6 2.08530 -0.00037 -0.00092 -0.00046 -0.00138 2.08392 R7 2.85603 0.00033 -0.00035 0.00119 0.00087 2.85691 R8 2.05426 -0.00002 -0.00005 -0.00002 -0.00007 2.05420 R9 2.77288 -0.00003 -0.00037 -0.00029 -0.00075 2.77213 R10 2.53898 -0.00011 -0.00100 -0.00006 -0.00111 2.53787 R11 2.05426 -0.00002 -0.00005 -0.00002 -0.00007 2.05420 R12 2.53898 -0.00011 -0.00100 -0.00006 -0.00111 2.53787 R13 2.05433 0.00001 0.00016 0.00003 0.00019 2.05453 R14 2.05433 0.00001 0.00016 0.00003 0.00019 2.05453 A1 1.85046 0.00004 -0.00243 0.00088 -0.00150 1.84896 A2 1.91229 -0.00012 0.00143 -0.00157 -0.00017 1.91212 A3 1.89406 -0.00016 -0.00055 -0.00282 -0.00345 1.89061 A4 1.92000 0.00026 -0.00248 0.00225 -0.00040 1.91960 A5 1.93859 -0.00002 -0.00474 0.00089 -0.00399 1.93460 A6 1.94571 0.00000 0.00824 0.00027 0.00891 1.95463 A7 1.92000 0.00026 -0.00248 0.00225 -0.00040 1.91960 A8 1.91229 -0.00012 0.00143 -0.00157 -0.00017 1.91212 A9 1.94571 0.00000 0.00824 0.00027 0.00891 1.95463 A10 1.85046 0.00004 -0.00243 0.00088 -0.00150 1.84896 A11 1.93859 -0.00002 -0.00474 0.00089 -0.00399 1.93460 A12 1.89406 -0.00016 -0.00055 -0.00282 -0.00345 1.89061 A13 2.06975 0.00002 -0.00050 0.00060 0.00005 2.06980 A14 2.10818 -0.00016 -0.00109 -0.00101 -0.00215 2.10604 A15 2.10506 0.00014 0.00161 0.00041 0.00212 2.10717 A16 2.06975 0.00002 -0.00050 0.00060 0.00005 2.06980 A17 2.10506 0.00014 0.00161 0.00041 0.00212 2.10717 A18 2.10818 -0.00016 -0.00109 -0.00101 -0.00215 2.10604 A19 2.09600 0.00001 0.00575 0.00023 0.00619 2.10219 A20 2.07433 0.00017 -0.00419 0.00119 -0.00310 2.07123 A21 2.11057 -0.00017 -0.00137 -0.00139 -0.00287 2.10770 A22 2.09600 0.00001 0.00575 0.00023 0.00619 2.10219 A23 2.07433 0.00017 -0.00419 0.00119 -0.00310 2.07123 A24 2.11057 -0.00017 -0.00137 -0.00139 -0.00287 2.10770 D1 -0.84016 0.00001 0.05423 -0.00475 0.04948 -0.79068 D2 -2.86787 -0.00011 0.05776 -0.00620 0.05162 -2.81625 D3 1.31841 0.00017 0.05211 -0.00180 0.05033 1.36874 D4 1.18755 0.00013 0.05070 -0.00330 0.04734 1.23489 D5 -0.84016 0.00001 0.05423 -0.00475 0.04948 -0.79068 D6 -2.93707 0.00029 0.04858 -0.00036 0.04819 -2.88887 D7 -2.93707 0.00029 0.04858 -0.00035 0.04819 -2.88887 D8 1.31841 0.00017 0.05211 -0.00180 0.05033 1.36874 D9 -0.77849 0.00045 0.04646 0.00259 0.04905 -0.72945 D10 -1.55386 -0.00005 -0.03902 0.00201 -0.03700 -1.59086 D11 1.51594 0.00003 -0.03596 0.00242 -0.03357 1.48237 D12 2.70175 0.00002 -0.03314 0.00213 -0.03094 2.67081 D13 -0.51164 0.00010 -0.03009 0.00253 -0.02750 -0.53914 D14 0.55375 -0.00030 -0.03237 -0.00162 -0.03393 0.51982 D15 -2.65964 -0.00022 -0.02931 -0.00122 -0.03049 -2.69013 D16 0.55375 -0.00030 -0.03236 -0.00163 -0.03393 0.51982 D17 -2.65963 -0.00022 -0.02931 -0.00122 -0.03050 -2.69013 D18 2.70175 0.00002 -0.03314 0.00212 -0.03094 2.67081 D19 -0.51164 0.00010 -0.03008 0.00252 -0.02751 -0.53914 D20 -1.55385 -0.00005 -0.03901 0.00200 -0.03701 -1.59086 D21 1.51595 0.00003 -0.03596 0.00241 -0.03357 1.48237 D22 -0.21302 -0.00003 0.01332 0.00102 0.01435 -0.19867 D23 2.90760 0.00002 0.01440 0.00105 0.01544 2.92304 D24 2.90760 0.00002 0.01440 0.00106 0.01544 2.92304 D25 -0.25496 0.00007 0.01548 0.00109 0.01653 -0.23843 D26 3.08540 0.00008 0.00266 -0.00011 0.00252 3.08792 D27 0.01711 -0.00002 -0.00037 -0.00064 -0.00099 0.01613 D28 -0.03476 0.00002 0.00155 -0.00017 0.00138 -0.03338 D29 -3.10304 -0.00007 -0.00147 -0.00070 -0.00213 -3.10517 D30 -0.03476 0.00002 0.00154 -0.00016 0.00138 -0.03338 D31 -3.10305 -0.00007 -0.00148 -0.00069 -0.00213 -3.10517 D32 3.08540 0.00008 0.00266 -0.00011 0.00252 3.08792 D33 0.01711 -0.00002 -0.00037 -0.00063 -0.00098 0.01613 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.079254 0.001800 NO RMS Displacement 0.023662 0.001200 NO Predicted change in Energy=-5.358087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776017 1.751931 -0.038294 2 1 0 -3.607719 1.695895 -1.126698 3 1 0 -2.936580 1.220849 0.423625 4 6 0 -3.776062 3.225335 0.407963 5 1 0 -2.936656 3.756468 -0.053953 6 1 0 -3.607771 3.281382 1.496368 7 6 0 -6.231804 1.764506 0.302017 8 1 0 -7.181564 1.266080 0.478570 9 6 0 -6.231848 3.212612 0.067642 10 1 0 -7.181636 3.710981 -0.108914 11 6 0 -5.085681 3.912062 0.093523 12 1 0 -5.088872 4.990191 -0.046649 13 6 0 -5.085596 1.065125 0.276141 14 1 0 -5.088721 -0.013004 0.416314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102763 0.000000 3 H 1.095478 1.754878 0.000000 4 C 1.539501 2.173180 2.173232 0.000000 5 H 2.173232 2.418071 2.580202 1.095478 0.000000 6 H 2.173180 3.065003 2.418071 1.102763 1.754878 7 C 2.479286 2.988605 3.341984 2.859356 3.866863 8 H 3.478642 3.941319 4.245580 3.929517 4.950238 9 C 2.859356 3.257750 3.866863 2.479286 3.341983 10 H 3.929517 4.227214 4.950238 3.478642 4.245580 11 C 2.529577 2.929967 3.459802 1.511810 2.159692 12 H 3.494279 3.769975 4.365943 2.246076 2.480758 13 C 1.511810 2.133061 2.159692 2.529577 3.459802 14 H 2.246076 2.737625 2.480758 3.494279 4.365943 6 7 8 9 10 6 H 0.000000 7 C 3.257750 0.000000 8 H 4.227214 1.087034 0.000000 9 C 2.988605 1.466950 2.204498 0.000000 10 H 3.941319 2.204498 2.514494 1.087034 0.000000 11 C 2.133061 2.443167 3.397382 1.342981 2.115287 12 H 2.737625 3.439900 4.303977 2.116423 2.453553 13 C 2.929967 1.342981 2.115288 2.443167 3.397382 14 H 3.769974 2.116423 2.453553 3.439900 4.303977 11 12 13 14 11 C 0.000000 12 H 1.087208 0.000000 13 C 2.852788 3.938318 0.000000 14 H 3.938318 5.024570 1.087208 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195588 0.732276 -0.237248 2 1 0 -1.363882 0.767386 -1.326528 3 1 0 -2.035010 1.272163 0.214376 4 6 0 -1.195586 -0.732278 0.237248 5 1 0 -2.035007 -1.272167 -0.214376 6 1 0 -1.363881 -0.767389 1.326528 7 6 0 1.260199 0.726173 0.103248 8 1 0 2.209972 1.227873 0.270191 9 6 0 1.260200 -0.726171 -0.103249 10 1 0 2.209974 -1.227869 -0.270191 11 6 0 0.114013 -1.424960 -0.063931 12 1 0 0.117172 -2.505585 -0.183355 13 6 0 0.114011 1.424960 0.063932 14 1 0 0.117168 2.505585 0.183355 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0558593 5.0434898 2.6733268 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6046717577 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.35D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclo 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001731 0.000000 0.000002 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.430961393 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069131 0.000097191 -0.000127278 2 1 0.000014601 -0.000015029 -0.000024064 3 1 0.000009103 0.000013411 -0.000018332 4 6 -0.000069101 -0.000097185 0.000127289 5 1 0.000009104 -0.000013410 0.000018337 6 1 0.000014603 0.000015034 0.000024067 7 6 -0.000001915 -0.000010533 -0.000000673 8 1 -0.000003067 0.000003251 -0.000003323 9 6 -0.000001911 0.000010552 0.000000671 10 1 -0.000003069 -0.000003263 0.000003334 11 6 0.000039935 -0.000004886 -0.000085891 12 1 0.000010455 0.000001824 -0.000001153 13 6 0.000039935 0.000004871 0.000085868 14 1 0.000010455 -0.000001827 0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127289 RMS 0.000044344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069139 RMS 0.000020304 Search for a local minimum. Step number 4 out of a maximum of 81 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 2 3 4 DE= -4.36D-05 DEPred=-5.36D-05 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 8.4853D-01 5.6823D-01 Trust test= 8.14D-01 RLast= 1.89D-01 DXMaxT set to 5.68D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00273 0.00695 0.01189 0.01735 0.01796 Eigenvalues --- 0.02540 0.02626 0.03879 0.04060 0.04359 Eigenvalues --- 0.05042 0.07714 0.08087 0.09679 0.10364 Eigenvalues --- 0.10806 0.11364 0.12294 0.12367 0.18070 Eigenvalues --- 0.18093 0.20459 0.26265 0.28034 0.28694 Eigenvalues --- 0.30272 0.30512 0.31461 0.32274 0.33495 Eigenvalues --- 0.35695 0.35720 0.35803 0.35857 0.56470 Eigenvalues --- 0.57580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.74858363D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88309 0.12082 -0.00391 Iteration 1 RMS(Cart)= 0.00304132 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08392 0.00003 0.00017 -0.00009 0.00008 2.08400 R2 2.07015 -0.00001 0.00005 -0.00007 -0.00002 2.07013 R3 2.90924 -0.00006 -0.00068 0.00002 -0.00065 2.90858 R4 2.85691 -0.00002 -0.00010 0.00009 0.00000 2.85690 R5 2.07015 -0.00001 0.00005 -0.00007 -0.00002 2.07013 R6 2.08392 0.00003 0.00017 -0.00009 0.00008 2.08400 R7 2.85691 -0.00002 -0.00010 0.00009 0.00000 2.85690 R8 2.05420 0.00000 0.00001 0.00000 0.00001 2.05420 R9 2.77213 0.00000 0.00009 -0.00001 0.00007 2.77221 R10 2.53787 0.00000 0.00014 -0.00002 0.00012 2.53798 R11 2.05420 0.00000 0.00001 0.00000 0.00001 2.05420 R12 2.53787 0.00000 0.00014 -0.00002 0.00012 2.53798 R13 2.05453 0.00000 -0.00002 0.00001 -0.00002 2.05451 R14 2.05453 0.00000 -0.00002 0.00001 -0.00002 2.05451 A1 1.84896 -0.00001 0.00020 -0.00003 0.00017 1.84913 A2 1.91212 0.00003 0.00001 0.00014 0.00014 1.91226 A3 1.89061 0.00002 0.00041 0.00008 0.00047 1.89109 A4 1.91960 -0.00002 0.00007 0.00009 0.00014 1.91975 A5 1.93460 -0.00001 0.00051 -0.00020 0.00030 1.93490 A6 1.95463 -0.00001 -0.00112 -0.00006 -0.00115 1.95348 A7 1.91960 -0.00002 0.00007 0.00009 0.00014 1.91975 A8 1.91212 0.00003 0.00001 0.00014 0.00014 1.91226 A9 1.95463 -0.00001 -0.00112 -0.00006 -0.00115 1.95348 A10 1.84896 -0.00001 0.00020 -0.00003 0.00017 1.84913 A11 1.93460 -0.00001 0.00051 -0.00020 0.00030 1.93490 A12 1.89061 0.00002 0.00041 0.00008 0.00047 1.89109 A13 2.06980 0.00000 0.00000 0.00006 0.00005 2.06986 A14 2.10604 0.00001 0.00026 -0.00005 0.00020 2.10624 A15 2.10717 -0.00001 -0.00026 0.00000 -0.00026 2.10692 A16 2.06980 0.00000 0.00000 0.00006 0.00005 2.06986 A17 2.10717 -0.00001 -0.00026 0.00000 -0.00026 2.10692 A18 2.10604 0.00001 0.00026 -0.00005 0.00020 2.10624 A19 2.10219 0.00000 -0.00078 -0.00002 -0.00078 2.10142 A20 2.07123 -0.00001 0.00040 0.00010 0.00050 2.07173 A21 2.10770 0.00001 0.00035 -0.00008 0.00026 2.10797 A22 2.10219 0.00000 -0.00078 -0.00002 -0.00078 2.10142 A23 2.07123 -0.00001 0.00040 0.00010 0.00050 2.07173 A24 2.10770 0.00001 0.00035 -0.00008 0.00026 2.10797 D1 -0.79068 0.00000 -0.00629 0.00018 -0.00610 -0.79679 D2 -2.81625 0.00002 -0.00657 0.00009 -0.00647 -2.82272 D3 1.36874 -0.00003 -0.00637 -0.00006 -0.00643 1.36232 D4 1.23489 -0.00001 -0.00601 0.00027 -0.00573 1.22915 D5 -0.79068 0.00000 -0.00629 0.00018 -0.00610 -0.79679 D6 -2.88887 -0.00004 -0.00609 0.00003 -0.00606 -2.89493 D7 -2.88887 -0.00004 -0.00609 0.00003 -0.00606 -2.89493 D8 1.36874 -0.00003 -0.00637 -0.00006 -0.00643 1.36232 D9 -0.72945 -0.00007 -0.00617 -0.00021 -0.00638 -0.73582 D10 -1.59086 0.00000 0.00469 -0.00006 0.00462 -1.58623 D11 1.48237 -0.00001 0.00426 0.00013 0.00438 1.48675 D12 2.67081 0.00001 0.00393 0.00004 0.00398 2.67479 D13 -0.53914 -0.00001 0.00350 0.00023 0.00373 -0.53541 D14 0.51982 0.00005 0.00427 0.00012 0.00440 0.52422 D15 -2.69013 0.00004 0.00384 0.00031 0.00415 -2.68597 D16 0.51982 0.00005 0.00427 0.00012 0.00440 0.52422 D17 -2.69013 0.00004 0.00384 0.00031 0.00415 -2.68597 D18 2.67081 0.00001 0.00393 0.00004 0.00398 2.67479 D19 -0.53914 -0.00001 0.00350 0.00023 0.00373 -0.53541 D20 -1.59086 0.00000 0.00469 -0.00006 0.00463 -1.58623 D21 1.48237 -0.00001 0.00426 0.00013 0.00438 1.48675 D22 -0.19867 0.00000 -0.00180 -0.00032 -0.00212 -0.20079 D23 2.92304 -0.00001 -0.00194 -0.00026 -0.00221 2.92084 D24 2.92304 -0.00001 -0.00194 -0.00027 -0.00221 2.92084 D25 -0.23843 -0.00002 -0.00208 -0.00021 -0.00229 -0.24072 D26 3.08792 -0.00001 -0.00032 0.00015 -0.00018 3.08775 D27 0.01613 0.00000 0.00012 -0.00005 0.00007 0.01619 D28 -0.03338 0.00000 -0.00018 0.00009 -0.00009 -0.03347 D29 -3.10517 0.00001 0.00026 -0.00011 0.00016 -3.10502 D30 -0.03338 0.00000 -0.00018 0.00009 -0.00009 -0.03347 D31 -3.10517 0.00001 0.00026 -0.00011 0.00015 -3.10502 D32 3.08792 -0.00001 -0.00032 0.00015 -0.00018 3.08775 D33 0.01613 0.00000 0.00012 -0.00005 0.00007 0.01619 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010260 0.001800 NO RMS Displacement 0.003043 0.001200 NO Predicted change in Energy=-9.701792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776420 1.752644 -0.040043 2 1 0 -3.611443 1.699267 -1.129132 3 1 0 -2.935330 1.221013 0.418195 4 6 0 -3.776465 3.224622 0.409712 5 1 0 -2.935405 3.756304 -0.048523 6 1 0 -3.611496 3.278009 1.498802 7 6 0 -6.231279 1.764704 0.303352 8 1 0 -7.180912 1.266715 0.481821 9 6 0 -6.231322 3.212414 0.066308 10 1 0 -7.180985 3.710346 -0.112165 11 6 0 -5.085085 3.911865 0.092268 12 1 0 -5.087767 4.989754 -0.049684 13 6 0 -5.085000 1.065322 0.277396 14 1 0 -5.087617 -0.012567 0.419348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102806 0.000000 3 H 1.095466 1.755016 0.000000 4 C 1.539155 2.173012 2.173023 0.000000 5 H 2.173023 2.419947 2.577891 1.095466 0.000000 6 H 2.173012 3.065691 2.419947 1.102806 1.755016 7 C 2.478790 2.986608 3.342464 2.858108 3.866919 8 H 3.478367 3.939972 4.246305 3.927959 4.950116 9 C 2.858108 3.253069 3.866919 2.478790 3.342464 10 H 3.927959 4.221408 4.950116 3.478367 4.246305 11 C 2.528309 2.925582 3.459532 1.511807 2.159895 12 H 3.492650 3.764577 4.365238 2.246386 2.480738 13 C 1.511807 2.133442 2.159895 2.528309 3.459532 14 H 2.246386 2.739937 2.480738 3.492650 4.365238 6 7 8 9 10 6 H 0.000000 7 C 3.253069 0.000000 8 H 4.221408 1.087037 0.000000 9 C 2.986608 1.466988 2.204568 0.000000 10 H 3.939972 2.204568 2.514787 1.087037 0.000000 11 C 2.133442 2.443075 3.397214 1.343043 2.115466 12 H 2.739937 3.439941 4.304042 2.116627 2.454047 13 C 2.925582 1.343043 2.115466 2.443075 3.397214 14 H 3.764577 2.116627 2.454047 3.439941 4.304042 11 12 13 14 11 C 0.000000 12 H 1.087199 0.000000 13 C 2.852556 3.938039 0.000000 14 H 3.938039 5.024261 1.087199 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195021 0.731375 -0.239458 2 1 0 -1.359994 0.763104 -1.329394 3 1 0 -2.036096 1.272032 0.208123 4 6 0 -1.195021 -0.731375 0.239458 5 1 0 -2.036095 -1.272032 -0.208123 6 1 0 -1.359993 -0.763105 1.329394 7 6 0 1.259837 0.726067 0.104114 8 1 0 2.209485 1.227476 0.272655 9 6 0 1.259837 -0.726067 -0.104114 10 1 0 2.209486 -1.227476 -0.272655 11 6 0 0.113580 -1.424830 -0.064263 12 1 0 0.116229 -2.505326 -0.184768 13 6 0 0.113579 1.424830 0.064263 14 1 0 0.116229 2.505326 0.184768 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0567874 5.0449722 2.6752589 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6312757193 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclo 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000216 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.430962491 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003354 0.000007812 -0.000007518 2 1 -0.000000263 0.000000773 -0.000003105 3 1 0.000001833 0.000000006 -0.000002538 4 6 -0.000003350 -0.000007814 0.000007520 5 1 0.000001833 -0.000000007 0.000002537 6 1 -0.000000262 -0.000000772 0.000003103 7 6 0.000000220 -0.000001619 -0.000001395 8 1 -0.000000140 -0.000000222 -0.000001510 9 6 0.000000216 0.000001618 0.000001393 10 1 -0.000000140 0.000000221 0.000001510 11 6 0.000001268 -0.000000838 -0.000004964 12 1 0.000000436 0.000000276 0.000001890 13 6 0.000001267 0.000000840 0.000004965 14 1 0.000000437 -0.000000276 -0.000001889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007814 RMS 0.000002981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005073 RMS 0.000001366 Search for a local minimum. Step number 5 out of a maximum of 81 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 2 3 4 5 DE= -1.10D-06 DEPred=-9.70D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 9.5565D-01 7.2581D-02 Trust test= 1.13D+00 RLast= 2.42D-02 DXMaxT set to 5.68D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00252 0.00695 0.01192 0.01735 0.01796 Eigenvalues --- 0.02540 0.02626 0.03879 0.04073 0.04359 Eigenvalues --- 0.05075 0.07701 0.08087 0.09682 0.10364 Eigenvalues --- 0.10796 0.11364 0.12294 0.12367 0.18071 Eigenvalues --- 0.18093 0.20454 0.26226 0.28034 0.28673 Eigenvalues --- 0.30272 0.30504 0.31461 0.32287 0.33501 Eigenvalues --- 0.35695 0.35719 0.35803 0.35857 0.56469 Eigenvalues --- 0.57578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05500 -0.05345 0.00126 -0.00281 Iteration 1 RMS(Cart)= 0.00028906 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08400 0.00000 0.00001 0.00000 0.00001 2.08401 R2 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R3 2.90858 -0.00001 -0.00006 -0.00001 -0.00006 2.90852 R4 2.85690 0.00000 0.00000 0.00000 0.00001 2.85691 R5 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R6 2.08400 0.00000 0.00001 0.00000 0.00001 2.08401 R7 2.85690 0.00000 0.00000 0.00000 0.00001 2.85691 R8 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R9 2.77221 0.00000 0.00001 0.00000 0.00001 2.77221 R10 2.53798 0.00000 0.00001 0.00000 0.00001 2.53799 R11 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R12 2.53798 0.00000 0.00001 0.00000 0.00001 2.53799 R13 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R14 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 A1 1.84913 0.00000 0.00002 0.00000 0.00002 1.84915 A2 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A3 1.89109 0.00000 0.00002 0.00000 0.00002 1.89111 A4 1.91975 0.00000 0.00002 0.00000 0.00003 1.91977 A5 1.93490 0.00000 0.00004 0.00000 0.00004 1.93494 A6 1.95348 0.00000 -0.00010 0.00000 -0.00011 1.95337 A7 1.91975 0.00000 0.00002 0.00000 0.00003 1.91977 A8 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A9 1.95348 0.00000 -0.00010 0.00000 -0.00011 1.95337 A10 1.84913 0.00000 0.00002 0.00000 0.00002 1.84915 A11 1.93490 0.00000 0.00004 0.00000 0.00004 1.93494 A12 1.89109 0.00000 0.00002 0.00000 0.00002 1.89111 A13 2.06986 0.00000 0.00001 0.00000 0.00001 2.06986 A14 2.10624 0.00000 0.00002 0.00000 0.00002 2.10626 A15 2.10692 0.00000 -0.00002 0.00000 -0.00002 2.10689 A16 2.06986 0.00000 0.00001 0.00000 0.00001 2.06986 A17 2.10692 0.00000 -0.00002 0.00000 -0.00002 2.10689 A18 2.10624 0.00000 0.00002 0.00000 0.00002 2.10626 A19 2.10142 0.00000 -0.00007 0.00000 -0.00007 2.10135 A20 2.07173 0.00000 0.00005 0.00000 0.00005 2.07177 A21 2.10797 0.00000 0.00002 0.00000 0.00002 2.10799 A22 2.10142 0.00000 -0.00007 0.00000 -0.00007 2.10135 A23 2.07173 0.00000 0.00005 0.00000 0.00005 2.07177 A24 2.10797 0.00000 0.00002 0.00000 0.00002 2.10799 D1 -0.79679 0.00000 -0.00062 0.00000 -0.00062 -0.79740 D2 -2.82272 0.00000 -0.00066 0.00000 -0.00066 -2.82339 D3 1.36232 0.00000 -0.00062 0.00000 -0.00062 1.36169 D4 1.22915 0.00000 -0.00058 0.00001 -0.00057 1.22858 D5 -0.79679 0.00000 -0.00062 0.00000 -0.00062 -0.79740 D6 -2.89493 0.00000 -0.00058 0.00000 -0.00058 -2.89551 D7 -2.89493 0.00000 -0.00058 0.00000 -0.00058 -2.89551 D8 1.36232 0.00000 -0.00062 0.00000 -0.00062 1.36169 D9 -0.73582 0.00000 -0.00058 0.00000 -0.00058 -0.73641 D10 -1.58623 0.00000 0.00046 0.00001 0.00046 -1.58577 D11 1.48675 0.00000 0.00043 0.00000 0.00043 1.48719 D12 2.67479 0.00000 0.00039 0.00000 0.00040 2.67518 D13 -0.53541 0.00000 0.00036 0.00000 0.00037 -0.53504 D14 0.52422 0.00000 0.00041 0.00000 0.00041 0.52463 D15 -2.68597 0.00000 0.00038 0.00000 0.00038 -2.68559 D16 0.52422 0.00000 0.00041 0.00000 0.00041 0.52463 D17 -2.68597 0.00000 0.00038 0.00000 0.00038 -2.68559 D18 2.67479 0.00000 0.00039 0.00000 0.00040 2.67518 D19 -0.53541 0.00000 0.00036 0.00000 0.00037 -0.53504 D20 -1.58623 0.00000 0.00046 0.00000 0.00046 -1.58577 D21 1.48675 0.00000 0.00043 0.00000 0.00043 1.48719 D22 -0.20079 0.00000 -0.00018 0.00000 -0.00018 -0.20097 D23 2.92084 0.00000 -0.00019 0.00001 -0.00019 2.92065 D24 2.92084 0.00000 -0.00019 0.00001 -0.00019 2.92065 D25 -0.24072 0.00000 -0.00020 0.00001 -0.00019 -0.24091 D26 3.08775 0.00000 -0.00002 0.00000 -0.00003 3.08772 D27 0.01619 0.00000 0.00000 0.00000 0.00000 0.01620 D28 -0.03347 0.00000 -0.00001 -0.00001 -0.00002 -0.03349 D29 -3.10502 0.00000 0.00002 -0.00001 0.00001 -3.10501 D30 -0.03347 0.00000 -0.00001 -0.00001 -0.00002 -0.03349 D31 -3.10502 0.00000 0.00002 -0.00001 0.00001 -3.10501 D32 3.08775 0.00000 -0.00002 0.00000 -0.00003 3.08772 D33 0.01619 0.00000 0.00000 0.00000 0.00000 0.01620 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000978 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-7.159151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1028 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5392 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5118 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0955 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1028 -DE/DX = 0.0 ! ! R7 R(4,11) 1.5118 -DE/DX = 0.0 ! ! R8 R(7,8) 1.087 -DE/DX = 0.0 ! ! R9 R(7,9) 1.467 -DE/DX = 0.0 ! ! R10 R(7,13) 1.343 -DE/DX = 0.0 ! ! R11 R(9,10) 1.087 -DE/DX = 0.0 ! ! R12 R(9,11) 1.343 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0872 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9473 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5645 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.3514 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9933 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.8616 -DE/DX = 0.0 ! ! A6 A(4,1,13) 111.9262 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.9933 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.5645 -DE/DX = 0.0 ! ! A9 A(1,4,11) 111.9262 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9473 -DE/DX = 0.0 ! ! A11 A(5,4,11) 110.8616 -DE/DX = 0.0 ! ! A12 A(6,4,11) 108.3514 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.594 -DE/DX = 0.0 ! ! A14 A(8,7,13) 120.6786 -DE/DX = 0.0 ! ! A15 A(9,7,13) 120.7174 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.594 -DE/DX = 0.0 ! ! A17 A(7,9,11) 120.7174 -DE/DX = 0.0 ! ! A18 A(10,9,11) 120.6786 -DE/DX = 0.0 ! ! A19 A(4,11,9) 120.4024 -DE/DX = 0.0 ! ! A20 A(4,11,12) 118.7012 -DE/DX = 0.0 ! ! A21 A(9,11,12) 120.7776 -DE/DX = 0.0 ! ! A22 A(1,13,7) 120.4024 -DE/DX = 0.0 ! ! A23 A(1,13,14) 118.7012 -DE/DX = 0.0 ! ! A24 A(7,13,14) 120.7776 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -45.6524 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -161.7302 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) 78.0551 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.4253 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -45.6524 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) -165.8671 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) -165.8671 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) 78.0551 -DE/DX = 0.0 ! ! D9 D(13,1,4,11) -42.1596 -DE/DX = 0.0 ! ! D10 D(2,1,13,7) -90.8845 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 85.1848 -DE/DX = 0.0 ! ! D12 D(3,1,13,7) 153.254 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) -30.6767 -DE/DX = 0.0 ! ! D14 D(4,1,13,7) 30.0357 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) -153.895 -DE/DX = 0.0 ! ! D16 D(1,4,11,9) 30.0357 -DE/DX = 0.0 ! ! D17 D(1,4,11,12) -153.895 -DE/DX = 0.0 ! ! D18 D(5,4,11,9) 153.254 -DE/DX = 0.0 ! ! D19 D(5,4,11,12) -30.6767 -DE/DX = 0.0 ! ! D20 D(6,4,11,9) -90.8845 -DE/DX = 0.0 ! ! D21 D(6,4,11,12) 85.1848 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -11.5046 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 167.3517 -DE/DX = 0.0 ! ! D24 D(13,7,9,10) 167.3517 -DE/DX = 0.0 ! ! D25 D(13,7,9,11) -13.7921 -DE/DX = 0.0 ! ! D26 D(8,7,13,1) 176.9148 -DE/DX = 0.0 ! ! D27 D(8,7,13,14) 0.9278 -DE/DX = 0.0 ! ! D28 D(9,7,13,1) -1.9175 -DE/DX = 0.0 ! ! D29 D(9,7,13,14) -177.9045 -DE/DX = 0.0 ! ! D30 D(7,9,11,4) -1.9175 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -177.9045 -DE/DX = 0.0 ! ! D32 D(10,9,11,4) 176.9148 -DE/DX = 0.0 ! ! D33 D(10,9,11,12) 0.9278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776420 1.752644 -0.040043 2 1 0 -3.611443 1.699267 -1.129132 3 1 0 -2.935330 1.221013 0.418195 4 6 0 -3.776465 3.224622 0.409712 5 1 0 -2.935405 3.756304 -0.048523 6 1 0 -3.611496 3.278009 1.498802 7 6 0 -6.231279 1.764704 0.303352 8 1 0 -7.180912 1.266715 0.481821 9 6 0 -6.231322 3.212414 0.066308 10 1 0 -7.180985 3.710346 -0.112165 11 6 0 -5.085085 3.911865 0.092268 12 1 0 -5.087767 4.989754 -0.049684 13 6 0 -5.085000 1.065322 0.277396 14 1 0 -5.087617 -0.012567 0.419348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102806 0.000000 3 H 1.095466 1.755016 0.000000 4 C 1.539155 2.173012 2.173023 0.000000 5 H 2.173023 2.419947 2.577891 1.095466 0.000000 6 H 2.173012 3.065691 2.419947 1.102806 1.755016 7 C 2.478790 2.986608 3.342464 2.858108 3.866919 8 H 3.478367 3.939972 4.246305 3.927959 4.950116 9 C 2.858108 3.253069 3.866919 2.478790 3.342464 10 H 3.927959 4.221408 4.950116 3.478367 4.246305 11 C 2.528309 2.925582 3.459532 1.511807 2.159895 12 H 3.492650 3.764577 4.365238 2.246386 2.480738 13 C 1.511807 2.133442 2.159895 2.528309 3.459532 14 H 2.246386 2.739937 2.480738 3.492650 4.365238 6 7 8 9 10 6 H 0.000000 7 C 3.253069 0.000000 8 H 4.221408 1.087037 0.000000 9 C 2.986608 1.466988 2.204568 0.000000 10 H 3.939972 2.204568 2.514787 1.087037 0.000000 11 C 2.133442 2.443075 3.397214 1.343043 2.115466 12 H 2.739937 3.439941 4.304042 2.116627 2.454047 13 C 2.925582 1.343043 2.115466 2.443075 3.397214 14 H 3.764577 2.116627 2.454047 3.439941 4.304042 11 12 13 14 11 C 0.000000 12 H 1.087199 0.000000 13 C 2.852556 3.938039 0.000000 14 H 3.938039 5.024261 1.087199 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195021 0.731375 -0.239458 2 1 0 -1.359994 0.763104 -1.329394 3 1 0 -2.036096 1.272032 0.208123 4 6 0 -1.195021 -0.731375 0.239458 5 1 0 -2.036095 -1.272032 -0.208123 6 1 0 -1.359993 -0.763105 1.329394 7 6 0 1.259837 0.726067 0.104114 8 1 0 2.209485 1.227476 0.272655 9 6 0 1.259837 -0.726067 -0.104114 10 1 0 2.209486 -1.227476 -0.272655 11 6 0 0.113580 -1.424830 -0.064263 12 1 0 0.116229 -2.505326 -0.184768 13 6 0 0.113579 1.424830 0.064263 14 1 0 0.116229 2.505326 0.184768 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0567874 5.0449722 2.6752589 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18522 -10.18501 -10.18152 -10.18152 -10.17888 Alpha occ. eigenvalues -- -10.17857 -0.83076 -0.73502 -0.73463 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49984 -0.48211 -0.43683 -0.41469 Alpha occ. eigenvalues -- -0.40891 -0.38549 -0.36433 -0.32782 -0.31277 Alpha occ. eigenvalues -- -0.29979 -0.20597 Alpha virt. eigenvalues -- -0.01786 0.08651 0.09781 0.13999 0.14110 Alpha virt. eigenvalues -- 0.15356 0.16850 0.17366 0.19481 0.21192 Alpha virt. eigenvalues -- 0.23339 0.25561 0.26911 0.34027 0.40653 Alpha virt. eigenvalues -- 0.47911 0.48110 0.52931 0.55092 0.57775 Alpha virt. eigenvalues -- 0.58454 0.59690 0.60724 0.63625 0.63947 Alpha virt. eigenvalues -- 0.64085 0.65977 0.71861 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83004 0.83472 0.84809 0.85553 Alpha virt. eigenvalues -- 0.89224 0.89380 0.92911 0.92919 0.96013 Alpha virt. eigenvalues -- 1.05037 1.05047 1.06345 1.16376 1.24378 Alpha virt. eigenvalues -- 1.31173 1.33495 1.37061 1.40890 1.43130 Alpha virt. eigenvalues -- 1.48120 1.52343 1.65274 1.69651 1.77012 Alpha virt. eigenvalues -- 1.80182 1.83314 1.86671 1.87797 1.88016 Alpha virt. eigenvalues -- 1.90212 1.95493 1.99589 2.02493 2.03021 Alpha virt. eigenvalues -- 2.09180 2.12281 2.17141 2.18193 2.24933 Alpha virt. eigenvalues -- 2.32218 2.33290 2.34749 2.37994 2.39129 Alpha virt. eigenvalues -- 2.44510 2.45563 2.46530 2.47869 2.49270 Alpha virt. eigenvalues -- 2.53062 2.56228 2.59541 2.63504 2.66717 Alpha virt. eigenvalues -- 2.67307 2.70335 2.81985 2.83174 2.88520 Alpha virt. eigenvalues -- 2.89207 3.01492 3.02784 3.25003 3.26117 Alpha virt. eigenvalues -- 3.27035 3.27710 3.31624 3.43024 3.48083 Alpha virt. eigenvalues -- 3.52695 3.76957 4.15469 4.22624 4.31367 Alpha virt. eigenvalues -- 4.51365 4.52838 4.76391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928635 0.369902 0.372803 0.373192 -0.032690 -0.036821 2 H 0.369902 0.636607 -0.037959 -0.036821 -0.007840 0.006897 3 H 0.372803 -0.037959 0.634352 -0.032690 -0.000018 -0.007840 4 C 0.373192 -0.036821 -0.032690 4.928635 0.372803 0.369902 5 H -0.032690 -0.007840 -0.000018 0.372803 0.634352 -0.037959 6 H -0.036821 0.006897 -0.007840 0.369902 -0.037959 0.636607 7 C -0.040195 -0.007251 0.003416 -0.026224 0.000812 0.003677 8 H 0.006356 -0.000177 -0.000155 -0.000062 0.000009 0.000007 9 C -0.026224 0.003677 0.000812 -0.040195 0.003416 -0.007251 10 H -0.000062 0.000007 0.000009 0.006356 -0.000155 -0.000177 11 C -0.028930 0.001482 0.003845 0.372379 -0.029556 -0.042278 12 H 0.003737 0.000055 -0.000151 -0.050085 -0.004963 0.002489 13 C 0.372379 -0.042278 -0.029556 -0.028930 0.003845 0.001482 14 H -0.050085 0.002489 -0.004963 0.003737 -0.000151 0.000055 7 8 9 10 11 12 1 C -0.040195 0.006356 -0.026224 -0.000062 -0.028930 0.003737 2 H -0.007251 -0.000177 0.003677 0.000007 0.001482 0.000055 3 H 0.003416 -0.000155 0.000812 0.000009 0.003845 -0.000151 4 C -0.026224 -0.000062 -0.040195 0.006356 0.372379 -0.050085 5 H 0.000812 0.000009 0.003416 -0.000155 -0.029556 -0.004963 6 H 0.003677 0.000007 -0.007251 -0.000177 -0.042278 0.002489 7 C 4.783960 0.371802 0.436880 -0.046373 -0.037086 0.005023 8 H 0.371802 0.646992 -0.046373 -0.005577 0.005887 -0.000175 9 C 0.436880 -0.046373 4.783960 0.371802 0.657489 -0.033907 10 H -0.046373 -0.005577 0.371802 0.646992 -0.048315 -0.008749 11 C -0.037086 0.005887 0.657489 -0.048315 4.900207 0.370957 12 H 0.005023 -0.000175 -0.033907 -0.008749 0.370957 0.633091 13 C 0.657489 -0.048315 -0.037086 0.005887 -0.040282 0.000341 14 H -0.033907 -0.008749 0.005023 -0.000175 0.000341 0.000013 13 14 1 C 0.372379 -0.050085 2 H -0.042278 0.002489 3 H -0.029556 -0.004963 4 C -0.028930 0.003737 5 H 0.003845 -0.000151 6 H 0.001482 0.000055 7 C 0.657489 -0.033907 8 H -0.048315 -0.008749 9 C -0.037086 0.005023 10 H 0.005887 -0.000175 11 C -0.040282 0.000341 12 H 0.000341 0.000013 13 C 4.900207 0.370957 14 H 0.370957 0.633091 Mulliken charges: 1 1 C -0.211997 2 H 0.111210 3 H 0.098095 4 C -0.211997 5 H 0.098095 6 H 0.111210 7 C -0.072023 8 H 0.078530 9 C -0.072023 10 H 0.078530 11 C -0.086140 12 H 0.082324 13 C -0.086140 14 H 0.082324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002692 4 C -0.002692 7 C 0.006507 9 C 0.006507 11 C -0.003816 13 C -0.003816 Electronic spatial extent (au): = 508.0151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3939 Y= 0.0000 Z= 0.0000 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2661 YY= -34.6052 ZZ= -38.5259 XY= 0.0000 XZ= 0.0000 YZ= 0.3780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5330 YY= 1.1939 ZZ= -2.7269 XY= 0.0000 XZ= 0.0000 YZ= 0.3780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6057 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2392 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6356 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1383 YYYY= -295.9937 ZZZZ= -60.8654 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0543 ZZZX= 0.0000 ZZZY= -1.8894 XXYY= -102.1745 XXZZ= -65.2871 YYZZ= -67.1210 XXYZ= 2.9367 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186312757193D+02 E-N=-9.770926439613D+02 KE= 2.310926753120D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d,p)|C6H8|YW14115|13- Dec-2017|0||# opt=calcfc freq b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine||Title Card Required||0,1|C,-3.7764197659,1.7526443 575,-0.0400429376|H,-3.6114433728,1.6992673779,-1.1291322286|H,-2.9353 297964,1.2210133648,0.4181954623|C,-3.7764650598,3.224622092,0.4097120 875|H,-2.9354054419,3.7563038787,-0.0485230876|H,-3.6114960416,3.27800 8993,1.4988020117|C,-6.2312788179,1.7647042336,0.3033516427|H,-7.18091 24538,1.2667147888,0.4818209982|C,-6.2313220759,3.2124140099,0.0663083 05|H,-7.1809851058,3.7103461246,-0.1121646082|C,-5.0850854304,3.911865 1308,0.0922684732|H,-5.0877673337,4.9897537988,-0.0496839596|C,-5.0849 998482,1.0653223119,0.2773957314|H,-5.0876172161,-0.0125665223,0.41934 81097||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4309625|RMSD=5.782e- 009|RMSF=2.981e-006|Dipole=0.154968,0.0000047,0.0000003|Quadrupole=1.1 39734,0.8753114,-2.0150454,0.0000086,0.0000161,-0.3387017|PG=C01 [X(C6 H8)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 6 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 22:42:45 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclo 631g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7764197659,1.7526443575,-0.0400429376 H,0,-3.6114433728,1.6992673779,-1.1291322286 H,0,-2.9353297964,1.2210133648,0.4181954623 C,0,-3.7764650598,3.224622092,0.4097120875 H,0,-2.9354054419,3.7563038787,-0.0485230876 H,0,-3.6114960416,3.278008993,1.4988020117 C,0,-6.2312788179,1.7647042336,0.3033516427 H,0,-7.1809124538,1.2667147888,0.4818209982 C,0,-6.2313220759,3.2124140099,0.066308305 H,0,-7.1809851058,3.7103461246,-0.1121646082 C,0,-5.0850854304,3.9118651308,0.0922684732 H,0,-5.0877673337,4.9897537988,-0.0496839596 C,0,-5.0849998482,1.0653223119,0.2773957314 H,0,-5.0876172161,-0.0125665223,0.4193481097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1028 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5392 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5118 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0955 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1028 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.5118 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.087 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.467 calculate D2E/DX2 analytically ! ! R10 R(7,13) 1.343 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.087 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.343 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9473 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5645 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.3514 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.9933 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 110.8616 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 111.9262 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.9933 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.5645 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 111.9262 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9473 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 110.8616 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 108.3514 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.594 calculate D2E/DX2 analytically ! ! A14 A(8,7,13) 120.6786 calculate D2E/DX2 analytically ! ! A15 A(9,7,13) 120.7174 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 118.594 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 120.7174 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 120.6786 calculate D2E/DX2 analytically ! ! A19 A(4,11,9) 120.4024 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 118.7012 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 120.7776 calculate D2E/DX2 analytically ! ! A22 A(1,13,7) 120.4024 calculate D2E/DX2 analytically ! ! A23 A(1,13,14) 118.7012 calculate D2E/DX2 analytically ! ! A24 A(7,13,14) 120.7776 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -45.6524 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -161.7302 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) 78.0551 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 70.4253 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -45.6524 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) -165.8671 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) -165.8671 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) 78.0551 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,11) -42.1596 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,7) -90.8845 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,14) 85.1848 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,7) 153.254 calculate D2E/DX2 analytically ! ! D13 D(3,1,13,14) -30.6767 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,7) 30.0357 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,14) -153.895 calculate D2E/DX2 analytically ! ! D16 D(1,4,11,9) 30.0357 calculate D2E/DX2 analytically ! ! D17 D(1,4,11,12) -153.895 calculate D2E/DX2 analytically ! ! D18 D(5,4,11,9) 153.254 calculate D2E/DX2 analytically ! ! D19 D(5,4,11,12) -30.6767 calculate D2E/DX2 analytically ! ! D20 D(6,4,11,9) -90.8845 calculate D2E/DX2 analytically ! ! D21 D(6,4,11,12) 85.1848 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) -11.5046 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) 167.3517 calculate D2E/DX2 analytically ! ! D24 D(13,7,9,10) 167.3517 calculate D2E/DX2 analytically ! ! D25 D(13,7,9,11) -13.7921 calculate D2E/DX2 analytically ! ! D26 D(8,7,13,1) 176.9148 calculate D2E/DX2 analytically ! ! D27 D(8,7,13,14) 0.9278 calculate D2E/DX2 analytically ! ! D28 D(9,7,13,1) -1.9175 calculate D2E/DX2 analytically ! ! D29 D(9,7,13,14) -177.9045 calculate D2E/DX2 analytically ! ! D30 D(7,9,11,4) -1.9175 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) -177.9045 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,4) 176.9148 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,12) 0.9278 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 -3.776420 1.752644 -0.040043 2 1 0 -3.611443 1.699267 -1.129132 3 1 0 -2.935330 1.221013 0.418195 4 6 0 -3.776465 3.224622 0.409712 5 1 0 -2.935405 3.756304 -0.048523 6 1 0 -3.611496 3.278009 1.498802 7 6 0 -6.231279 1.764704 0.303352 8 1 0 -7.180912 1.266715 0.481821 9 6 0 -6.231322 3.212414 0.066308 10 1 0 -7.180985 3.710346 -0.112165 11 6 0 -5.085085 3.911865 0.092268 12 1 0 -5.087767 4.989754 -0.049684 13 6 0 -5.085000 1.065322 0.277396 14 1 0 -5.087617 -0.012567 0.419348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102806 0.000000 3 H 1.095466 1.755016 0.000000 4 C 1.539155 2.173012 2.173023 0.000000 5 H 2.173023 2.419947 2.577891 1.095466 0.000000 6 H 2.173012 3.065691 2.419947 1.102806 1.755016 7 C 2.478790 2.986608 3.342464 2.858108 3.866919 8 H 3.478367 3.939972 4.246305 3.927959 4.950116 9 C 2.858108 3.253069 3.866919 2.478790 3.342464 10 H 3.927959 4.221408 4.950116 3.478367 4.246305 11 C 2.528309 2.925582 3.459532 1.511807 2.159895 12 H 3.492650 3.764577 4.365238 2.246386 2.480738 13 C 1.511807 2.133442 2.159895 2.528309 3.459532 14 H 2.246386 2.739937 2.480738 3.492650 4.365238 6 7 8 9 10 6 H 0.000000 7 C 3.253069 0.000000 8 H 4.221408 1.087037 0.000000 9 C 2.986608 1.466988 2.204568 0.000000 10 H 3.939972 2.204568 2.514787 1.087037 0.000000 11 C 2.133442 2.443075 3.397214 1.343043 2.115466 12 H 2.739937 3.439941 4.304042 2.116627 2.454047 13 C 2.925582 1.343043 2.115466 2.443075 3.397214 14 H 3.764577 2.116627 2.454047 3.439941 4.304042 11 12 13 14 11 C 0.000000 12 H 1.087199 0.000000 13 C 2.852556 3.938039 0.000000 14 H 3.938039 5.024261 1.087199 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195021 0.731375 -0.239458 2 1 0 -1.359994 0.763104 -1.329394 3 1 0 -2.036096 1.272032 0.208123 4 6 0 -1.195021 -0.731375 0.239458 5 1 0 -2.036095 -1.272032 -0.208123 6 1 0 -1.359993 -0.763105 1.329394 7 6 0 1.259837 0.726067 0.104114 8 1 0 2.209485 1.227476 0.272655 9 6 0 1.259837 -0.726067 -0.104114 10 1 0 2.209486 -1.227476 -0.272655 11 6 0 0.113580 -1.424830 -0.064263 12 1 0 0.116229 -2.505326 -0.184768 13 6 0 0.113579 1.424830 0.064263 14 1 0 0.116229 2.505326 0.184768 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0567874 5.0449722 2.6752589 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6312757193 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo\cyclo 631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.430962491 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.33D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.97D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.93D-05. 23 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.78D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.32D-13 6.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.84D-15 Solved reduced A of dimension 236 with 45 vectors. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18522 -10.18501 -10.18152 -10.18152 -10.17888 Alpha occ. eigenvalues -- -10.17857 -0.83076 -0.73502 -0.73463 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49984 -0.48211 -0.43683 -0.41469 Alpha occ. eigenvalues -- -0.40891 -0.38549 -0.36433 -0.32782 -0.31277 Alpha occ. eigenvalues -- -0.29979 -0.20597 Alpha virt. eigenvalues -- -0.01786 0.08651 0.09781 0.13999 0.14110 Alpha virt. eigenvalues -- 0.15356 0.16850 0.17366 0.19481 0.21192 Alpha virt. eigenvalues -- 0.23339 0.25561 0.26911 0.34027 0.40653 Alpha virt. eigenvalues -- 0.47911 0.48110 0.52931 0.55092 0.57775 Alpha virt. eigenvalues -- 0.58454 0.59690 0.60724 0.63625 0.63947 Alpha virt. eigenvalues -- 0.64085 0.65977 0.71861 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83004 0.83472 0.84809 0.85553 Alpha virt. eigenvalues -- 0.89224 0.89380 0.92911 0.92919 0.96013 Alpha virt. eigenvalues -- 1.05037 1.05047 1.06345 1.16376 1.24378 Alpha virt. eigenvalues -- 1.31173 1.33495 1.37061 1.40890 1.43130 Alpha virt. eigenvalues -- 1.48120 1.52343 1.65274 1.69651 1.77012 Alpha virt. eigenvalues -- 1.80182 1.83314 1.86671 1.87797 1.88016 Alpha virt. eigenvalues -- 1.90212 1.95493 1.99589 2.02493 2.03021 Alpha virt. eigenvalues -- 2.09180 2.12281 2.17141 2.18193 2.24933 Alpha virt. eigenvalues -- 2.32218 2.33290 2.34749 2.37994 2.39129 Alpha virt. eigenvalues -- 2.44510 2.45563 2.46530 2.47869 2.49270 Alpha virt. eigenvalues -- 2.53062 2.56228 2.59541 2.63504 2.66717 Alpha virt. eigenvalues -- 2.67307 2.70335 2.81985 2.83174 2.88520 Alpha virt. eigenvalues -- 2.89207 3.01492 3.02784 3.25003 3.26117 Alpha virt. eigenvalues -- 3.27035 3.27710 3.31624 3.43024 3.48083 Alpha virt. eigenvalues -- 3.52695 3.76957 4.15469 4.22624 4.31367 Alpha virt. eigenvalues -- 4.51365 4.52838 4.76391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928635 0.369902 0.372803 0.373192 -0.032690 -0.036821 2 H 0.369902 0.636607 -0.037959 -0.036821 -0.007840 0.006897 3 H 0.372803 -0.037959 0.634352 -0.032690 -0.000018 -0.007840 4 C 0.373192 -0.036821 -0.032690 4.928635 0.372803 0.369902 5 H -0.032690 -0.007840 -0.000018 0.372803 0.634352 -0.037959 6 H -0.036821 0.006897 -0.007840 0.369902 -0.037959 0.636607 7 C -0.040195 -0.007251 0.003416 -0.026224 0.000812 0.003677 8 H 0.006356 -0.000177 -0.000155 -0.000062 0.000009 0.000007 9 C -0.026224 0.003677 0.000812 -0.040195 0.003416 -0.007251 10 H -0.000062 0.000007 0.000009 0.006356 -0.000155 -0.000177 11 C -0.028930 0.001482 0.003845 0.372379 -0.029556 -0.042278 12 H 0.003737 0.000055 -0.000151 -0.050086 -0.004963 0.002489 13 C 0.372379 -0.042278 -0.029556 -0.028930 0.003845 0.001482 14 H -0.050086 0.002489 -0.004963 0.003737 -0.000151 0.000055 7 8 9 10 11 12 1 C -0.040195 0.006356 -0.026224 -0.000062 -0.028930 0.003737 2 H -0.007251 -0.000177 0.003677 0.000007 0.001482 0.000055 3 H 0.003416 -0.000155 0.000812 0.000009 0.003845 -0.000151 4 C -0.026224 -0.000062 -0.040195 0.006356 0.372379 -0.050086 5 H 0.000812 0.000009 0.003416 -0.000155 -0.029556 -0.004963 6 H 0.003677 0.000007 -0.007251 -0.000177 -0.042278 0.002489 7 C 4.783960 0.371802 0.436880 -0.046373 -0.037086 0.005023 8 H 0.371802 0.646992 -0.046373 -0.005577 0.005887 -0.000175 9 C 0.436880 -0.046373 4.783960 0.371802 0.657489 -0.033907 10 H -0.046373 -0.005577 0.371802 0.646992 -0.048315 -0.008749 11 C -0.037086 0.005887 0.657489 -0.048315 4.900207 0.370957 12 H 0.005023 -0.000175 -0.033907 -0.008749 0.370957 0.633091 13 C 0.657489 -0.048315 -0.037086 0.005887 -0.040282 0.000341 14 H -0.033907 -0.008749 0.005023 -0.000175 0.000341 0.000013 13 14 1 C 0.372379 -0.050086 2 H -0.042278 0.002489 3 H -0.029556 -0.004963 4 C -0.028930 0.003737 5 H 0.003845 -0.000151 6 H 0.001482 0.000055 7 C 0.657489 -0.033907 8 H -0.048315 -0.008749 9 C -0.037086 0.005023 10 H 0.005887 -0.000175 11 C -0.040282 0.000341 12 H 0.000341 0.000013 13 C 4.900207 0.370957 14 H 0.370957 0.633091 Mulliken charges: 1 1 C -0.211997 2 H 0.111211 3 H 0.098095 4 C -0.211997 5 H 0.098095 6 H 0.111211 7 C -0.072022 8 H 0.078530 9 C -0.072022 10 H 0.078530 11 C -0.086140 12 H 0.082324 13 C -0.086140 14 H 0.082324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002692 4 C -0.002692 7 C 0.006507 9 C 0.006507 11 C -0.003816 13 C -0.003816 APT charges: 1 1 C 0.100440 2 H -0.041708 3 H -0.029304 4 C 0.100440 5 H -0.029304 6 H -0.041708 7 C -0.000894 8 H 0.002933 9 C -0.000894 10 H 0.002933 11 C -0.030783 12 H -0.000685 13 C -0.030783 14 H -0.000685 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029429 4 C 0.029429 7 C 0.002039 9 C 0.002039 11 C -0.031467 13 C -0.031467 Electronic spatial extent (au): = 508.0151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3939 Y= 0.0000 Z= 0.0000 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2661 YY= -34.6052 ZZ= -38.5259 XY= 0.0000 XZ= 0.0000 YZ= 0.3780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5330 YY= 1.1939 ZZ= -2.7269 XY= 0.0000 XZ= 0.0000 YZ= 0.3780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6057 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2392 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6356 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1384 YYYY= -295.9937 ZZZZ= -60.8654 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0543 ZZZX= 0.0000 ZZZY= -1.8894 XXYY= -102.1745 XXZZ= -65.2871 YYZZ= -67.1210 XXYZ= 2.9367 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186312757193D+02 E-N=-9.770926428030D+02 KE= 2.310926750875D+02 Exact polarizability: 69.794 0.000 69.796 0.000 1.555 35.243 Approx polarizability: 106.319 0.000 106.648 0.000 2.375 52.206 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5457 -7.8511 -4.9547 -0.0006 -0.0005 -0.0004 Low frequencies --- 188.6912 300.4549 480.0188 Diagonal vibrational polarizability: 0.9988814 1.1348884 3.8302918 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 188.6912 300.4545 480.0188 Red. masses -- 1.7759 2.2020 2.7145 Frc consts -- 0.0373 0.1171 0.3685 IR Inten -- 0.5528 0.7562 5.0671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 2 1 -0.29 0.28 0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 3 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 4 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 0.13 0.13 -0.07 5 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 6 1 -0.29 -0.28 -0.18 0.34 0.08 0.09 0.31 0.33 -0.03 7 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 -0.11 -0.10 -0.04 8 1 0.04 0.04 -0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 9 6 0.02 -0.01 0.09 0.02 -0.03 0.13 0.11 -0.10 -0.04 10 1 0.04 -0.04 0.24 0.04 0.01 0.13 0.17 -0.06 0.15 11 6 0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 12 1 0.06 -0.02 0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 13 6 0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 14 1 0.06 0.02 -0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 4 5 6 A A A Frequencies -- 519.4628 572.1730 674.3759 Red. masses -- 2.1478 5.4097 1.2852 Frc consts -- 0.3415 1.0435 0.3444 IR Inten -- 0.2299 0.1713 49.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 0.02 -0.04 -0.01 2 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 -0.19 -0.01 0.03 3 1 0.13 0.05 0.23 -0.03 0.20 -0.03 0.13 -0.01 0.16 4 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 -0.02 -0.04 -0.01 5 1 0.13 -0.05 -0.23 -0.03 -0.20 0.03 -0.13 -0.01 0.16 6 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 0.19 -0.01 0.03 7 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 0.05 0.04 -0.02 8 1 -0.04 -0.08 0.52 0.06 0.22 0.05 0.03 -0.07 0.43 9 6 0.00 0.02 -0.17 0.21 0.03 0.03 -0.05 0.04 -0.02 10 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 -0.03 -0.07 0.43 11 6 0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 0.01 -0.06 12 1 0.01 0.01 -0.02 -0.07 0.36 -0.19 0.10 -0.05 0.45 13 6 0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 0.01 -0.06 14 1 0.01 -0.01 0.02 -0.07 -0.36 0.19 -0.10 -0.05 0.45 7 8 9 A A A Frequencies -- 761.7371 781.7564 856.6444 Red. masses -- 1.6507 1.4970 3.3217 Frc consts -- 0.5643 0.5390 1.4362 IR Inten -- 8.4214 0.7289 0.5895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 2 1 0.22 -0.42 0.03 -0.11 0.00 -0.01 -0.05 -0.04 0.10 3 1 -0.13 0.16 -0.31 0.03 0.01 0.04 0.25 -0.29 0.30 4 6 0.01 0.03 0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 5 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 6 1 -0.22 -0.42 0.03 -0.11 0.00 0.01 -0.05 0.04 -0.10 7 6 -0.09 -0.06 -0.02 0.01 0.04 -0.12 -0.08 -0.02 -0.04 8 1 -0.13 -0.06 0.24 -0.02 -0.03 0.26 -0.14 0.05 0.05 9 6 0.09 -0.06 -0.02 0.01 -0.04 0.12 -0.08 0.02 0.04 10 1 0.13 -0.06 0.24 -0.02 0.03 -0.26 -0.14 -0.05 -0.05 11 6 0.02 0.05 -0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 12 1 -0.06 0.02 0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 13 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 14 1 0.06 0.02 0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 10 11 12 A A A Frequencies -- 935.4138 969.2517 973.9895 Red. masses -- 2.2537 2.7475 1.3339 Frc consts -- 1.1618 1.5208 0.7455 IR Inten -- 5.5531 0.6727 2.2112 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 0.03 -0.03 -0.08 0.04 -0.03 0.02 0.00 2 1 0.14 0.16 0.03 -0.05 -0.12 0.04 -0.02 -0.09 -0.01 3 1 0.33 0.34 0.04 -0.11 -0.19 0.02 -0.02 0.08 -0.05 4 6 -0.15 0.05 0.03 -0.03 0.08 -0.04 0.03 0.02 0.00 5 1 -0.33 0.34 0.04 -0.11 0.19 -0.02 0.02 0.08 -0.05 6 1 -0.14 0.16 0.03 -0.05 0.12 -0.04 0.02 -0.09 -0.01 7 6 -0.05 0.04 -0.01 0.12 0.20 0.06 0.03 0.01 0.08 8 1 -0.18 0.24 0.07 0.04 0.38 0.05 0.07 0.12 -0.50 9 6 0.05 0.04 -0.01 0.12 -0.20 -0.06 -0.03 0.01 0.08 10 1 0.18 0.24 0.07 0.04 -0.38 -0.05 -0.07 0.12 -0.50 11 6 0.08 -0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.04 -0.07 12 1 0.23 -0.15 -0.04 -0.42 -0.11 0.11 0.06 -0.09 0.43 13 6 -0.08 -0.14 -0.03 -0.05 0.09 0.00 0.01 -0.04 -0.07 14 1 -0.23 -0.15 -0.04 -0.42 0.11 -0.11 -0.06 -0.09 0.43 13 14 15 A A A Frequencies -- 990.5885 1009.9714 1045.8355 Red. masses -- 1.2496 3.1858 2.0083 Frc consts -- 0.7225 1.9147 1.2942 IR Inten -- 0.0311 2.5995 1.2052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.16 0.09 0.03 -0.02 0.00 0.18 2 1 0.07 0.04 0.00 0.09 -0.19 -0.02 0.48 -0.11 0.09 3 1 -0.01 0.03 -0.03 -0.25 0.18 -0.25 -0.27 -0.01 -0.29 4 6 0.00 -0.02 -0.01 0.16 0.09 0.03 -0.02 0.00 -0.18 5 1 -0.01 -0.03 0.03 0.25 0.18 -0.25 -0.27 0.01 0.29 6 1 0.07 -0.04 0.00 -0.09 -0.19 -0.02 0.48 0.11 -0.09 7 6 0.01 0.02 -0.08 0.16 0.09 -0.02 -0.01 -0.02 0.01 8 1 -0.07 -0.05 0.57 0.13 0.03 0.33 -0.04 0.00 0.12 9 6 0.01 -0.02 0.08 -0.16 0.09 -0.02 -0.01 0.02 -0.01 10 1 -0.07 0.05 -0.57 -0.13 0.03 0.33 -0.04 0.00 -0.12 11 6 -0.02 0.01 -0.05 0.01 -0.17 0.01 0.01 0.02 0.11 12 1 0.04 -0.04 0.39 0.00 -0.14 -0.23 0.01 0.05 -0.16 13 6 -0.02 -0.01 0.05 -0.01 -0.17 0.01 0.01 -0.02 -0.11 14 1 0.04 0.04 -0.39 0.00 -0.14 -0.23 0.01 -0.05 0.16 16 17 18 A A A Frequencies -- 1073.7684 1176.9313 1191.7334 Red. masses -- 1.6883 1.0336 1.1394 Frc consts -- 1.1469 0.8436 0.9535 IR Inten -- 2.0800 0.0231 4.2591 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 -0.02 0.01 0.02 -0.02 -0.01 -0.01 0.05 2 1 0.19 0.26 -0.04 -0.05 -0.01 -0.01 0.38 0.48 0.00 3 1 0.19 0.38 -0.08 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 4 6 0.06 -0.13 0.02 0.01 -0.02 0.02 0.01 -0.01 0.05 5 1 0.19 -0.38 0.08 -0.16 0.30 -0.04 0.20 -0.23 -0.05 6 1 0.19 -0.26 0.04 -0.05 0.01 0.01 -0.38 0.48 0.00 7 6 -0.01 0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 8 1 -0.15 0.34 -0.05 -0.22 0.39 0.03 0.03 -0.06 0.05 9 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 10 1 -0.15 -0.34 0.05 -0.22 -0.39 -0.03 -0.03 -0.06 0.05 11 6 -0.05 0.04 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 12 1 -0.17 0.05 -0.04 0.42 0.02 -0.04 0.11 -0.01 0.08 13 6 -0.05 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 14 1 -0.17 -0.05 0.04 0.42 -0.02 0.04 -0.11 -0.01 0.08 19 20 21 A A A Frequencies -- 1207.8918 1273.3249 1360.0352 Red. masses -- 1.0982 1.2085 1.2921 Frc consts -- 0.9440 1.1545 1.4081 IR Inten -- 0.7588 4.9888 0.5309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.06 -0.07 0.00 2 1 0.04 0.05 0.00 0.10 0.37 -0.06 0.12 0.19 -0.02 3 1 -0.05 -0.12 0.02 -0.27 -0.41 0.00 0.23 0.40 -0.03 4 6 0.00 -0.02 0.00 0.01 -0.06 0.05 0.06 -0.07 0.00 5 1 0.05 -0.12 0.02 -0.27 0.41 0.00 -0.23 0.40 -0.03 6 1 -0.04 0.05 0.00 0.10 -0.37 0.06 -0.12 0.19 -0.02 7 6 -0.02 0.03 -0.01 0.03 -0.01 0.00 -0.02 0.04 0.01 8 1 -0.21 0.37 0.05 0.13 -0.19 0.00 0.15 -0.29 -0.03 9 6 0.02 0.03 -0.01 0.03 0.01 0.00 0.02 0.04 0.01 10 1 0.21 0.37 0.05 0.13 0.19 0.00 -0.15 -0.29 -0.03 11 6 -0.04 -0.03 -0.01 -0.03 0.02 0.02 0.05 0.01 0.00 12 1 -0.53 -0.04 0.07 -0.21 0.02 0.00 -0.33 0.01 0.04 13 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.02 -0.05 0.01 0.00 14 1 0.53 -0.04 0.07 -0.21 -0.02 0.00 0.33 0.01 0.04 22 23 24 A A A Frequencies -- 1369.4558 1409.6527 1448.0510 Red. masses -- 1.5832 1.5842 1.6795 Frc consts -- 1.7493 1.8547 2.0749 IR Inten -- 2.2957 1.4460 0.1118 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 0.03 0.09 0.06 0.01 0.01 0.00 0.00 2 1 -0.26 -0.59 0.05 -0.11 -0.12 0.03 0.11 -0.02 -0.01 3 1 -0.12 -0.10 -0.01 -0.15 -0.34 0.02 0.08 0.04 0.08 4 6 0.05 -0.14 -0.03 -0.09 0.06 0.01 0.01 0.00 0.00 5 1 -0.12 0.10 0.01 0.15 -0.34 0.02 0.08 -0.04 -0.08 6 1 -0.26 0.59 -0.05 0.11 -0.12 0.03 0.11 0.02 0.01 7 6 0.02 -0.01 0.00 -0.01 0.06 0.01 0.01 0.13 0.02 8 1 0.06 -0.08 -0.02 0.23 -0.38 -0.03 0.28 -0.35 -0.03 9 6 0.02 0.01 0.00 0.01 0.06 0.01 0.01 -0.13 -0.02 10 1 0.06 0.08 0.02 -0.23 -0.38 -0.03 0.28 0.35 0.03 11 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 12 1 -0.14 0.02 0.02 -0.31 -0.06 0.04 0.48 0.05 -0.06 13 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 14 1 -0.14 -0.02 -0.02 0.31 -0.06 0.04 0.48 -0.05 0.06 25 26 27 A A A Frequencies -- 1481.5996 1493.3964 1656.9617 Red. masses -- 1.0792 1.1103 7.1838 Frc consts -- 1.3957 1.4590 11.6206 IR Inten -- 1.7615 2.1715 1.6880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 2 1 0.42 -0.24 -0.09 -0.43 0.22 0.09 0.09 0.02 -0.01 3 1 0.16 -0.11 0.47 -0.15 0.10 -0.47 0.20 0.19 0.07 4 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 5 1 -0.16 -0.11 0.47 -0.15 -0.10 0.47 0.20 -0.19 -0.07 6 1 -0.42 -0.24 -0.09 -0.43 -0.22 -0.09 0.09 -0.02 0.01 7 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 8 1 0.01 -0.03 0.00 0.03 -0.03 -0.01 0.04 0.18 0.04 9 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 10 1 -0.01 -0.03 0.00 0.03 0.03 0.01 0.04 -0.18 -0.04 11 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.33 -0.16 0.03 12 1 0.00 0.00 0.00 0.07 0.01 -0.01 0.24 -0.19 -0.07 13 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.33 0.16 -0.03 14 1 0.00 0.00 0.00 0.07 -0.01 0.01 0.24 0.19 0.07 28 29 30 A A A Frequencies -- 1720.8420 2978.9627 2989.5823 Red. masses -- 5.4402 1.0744 1.0696 Frc consts -- 9.4918 5.6175 5.6324 IR Inten -- 0.4864 15.3305 60.3707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.01 0.01 -0.05 -0.02 0.01 -0.05 2 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.67 3 1 -0.12 -0.03 -0.10 0.05 -0.03 -0.04 0.14 -0.09 -0.09 4 6 0.04 0.01 0.00 -0.01 -0.01 0.05 0.02 0.01 -0.05 5 1 0.12 -0.03 -0.10 0.05 0.03 0.04 -0.14 -0.09 -0.09 6 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.67 7 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 3074.6260 3074.7488 3164.0492 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0530 6.0871 6.3919 IR Inten -- 39.2581 24.3538 0.1402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 0.04 -0.03 -0.04 0.00 0.00 0.00 2 1 -0.02 0.01 -0.06 0.04 -0.01 0.17 0.00 0.00 0.01 3 1 0.54 -0.35 -0.29 -0.52 0.33 0.28 -0.02 0.01 0.01 4 6 -0.04 -0.03 -0.03 -0.04 -0.03 -0.04 0.00 0.00 0.00 5 1 0.54 0.35 0.29 0.52 0.33 0.28 0.02 0.01 0.01 6 1 -0.02 -0.01 0.06 -0.04 -0.01 0.17 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 -0.26 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 -0.26 -0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 12 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.43 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 14 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.43 0.05 34 35 36 A A A Frequencies -- 3170.9035 3185.6687 3194.8913 Red. masses -- 1.0860 1.0969 1.0991 Frc consts -- 6.4332 6.5585 6.6103 IR Inten -- 6.0768 53.1617 21.6582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 8 1 0.35 0.19 0.06 -0.38 -0.20 -0.07 0.50 0.27 0.09 9 6 -0.03 0.02 0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 10 1 0.35 -0.19 -0.06 0.38 -0.20 -0.07 0.50 -0.27 -0.09 11 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.04 0.00 12 1 0.00 0.57 0.06 0.00 -0.55 -0.06 0.00 -0.40 -0.04 13 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 0.00 14 1 0.00 -0.57 -0.06 0.00 -0.55 -0.06 0.00 0.40 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.89482 357.73066 674.60432 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00107 Z 0.00000 -0.00107 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24269 0.24212 0.12839 Rotational constants (GHZ): 5.05679 5.04497 2.67526 Zero-point vibrational energy 321540.9 (Joules/Mol) 76.85012 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.48 432.29 690.64 747.39 823.23 (Kelvin) 970.28 1095.97 1124.77 1232.52 1345.85 1394.54 1401.35 1425.23 1453.12 1504.72 1544.91 1693.34 1714.64 1737.88 1832.03 1956.78 1970.34 2028.17 2083.42 2131.69 2148.66 2384.00 2475.90 4286.06 4301.34 4423.70 4423.87 4552.36 4562.22 4583.46 4596.73 Zero-point correction= 0.122468 (Hartree/Particle) Thermal correction to Energy= 0.127657 Thermal correction to Enthalpy= 0.128601 Thermal correction to Gibbs Free Energy= 0.094207 Sum of electronic and zero-point Energies= -233.308494 Sum of electronic and thermal Energies= -233.303306 Sum of electronic and thermal Enthalpies= -233.302361 Sum of electronic and thermal Free Energies= -233.336756 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.106 20.037 72.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.328 14.075 7.377 Vibration 1 0.633 1.855 2.241 Vibration 2 0.693 1.673 1.414 Vibration 3 0.836 1.294 0.710 Vibration 4 0.874 1.207 0.611 Vibration 5 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.465658D-43 -43.331933 -99.775463 Total V=0 0.998915D+13 12.999529 29.932521 Vib (Bot) 0.157416D-55 -55.802952 -128.491045 Vib (Bot) 1 0.106118D+01 0.025789 0.059381 Vib (Bot) 2 0.632802D+00 -0.198732 -0.457598 Vib (Bot) 3 0.348411D+00 -0.457908 -1.054372 Vib (Bot) 4 0.310885D+00 -0.507400 -1.168331 Vib (Bot) 5 0.268406D+00 -0.571207 -1.315253 Vib (V=0) 0.337683D+01 0.528510 1.216939 Vib (V=0) 1 0.167307D+01 0.223515 0.514663 Vib (V=0) 2 0.130650D+01 0.116109 0.267350 Vib (V=0) 3 0.110942D+01 0.045095 0.103836 Vib (V=0) 4 0.108877D+01 0.036936 0.085048 Vib (V=0) 5 0.106749D+01 0.028363 0.065308 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105056D+06 5.021419 11.562245 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003372 0.000007804 -0.000007513 2 1 -0.000000256 0.000000775 -0.000003113 3 1 0.000001840 0.000000003 -0.000002533 4 6 -0.000003368 -0.000007806 0.000007516 5 1 0.000001840 -0.000000004 0.000002532 6 1 -0.000000256 -0.000000774 0.000003112 7 6 0.000000253 -0.000001610 -0.000001401 8 1 -0.000000136 -0.000000221 -0.000001508 9 6 0.000000249 0.000001609 0.000001400 10 1 -0.000000136 0.000000220 0.000001508 11 6 0.000001231 -0.000000868 -0.000004963 12 1 0.000000440 0.000000282 0.000001887 13 6 0.000001230 0.000000870 0.000004964 14 1 0.000000440 -0.000000282 -0.000001887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007806 RMS 0.000002981 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005074 RMS 0.000001367 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 --- 0.00255 0.00700 0.01188 0.01706 0.01815 Eigenvalues --- 0.02540 0.02637 0.03751 0.04042 0.04422 Eigenvalues --- 0.05126 0.07426 0.07899 0.09238 0.10023 Eigenvalues --- 0.10931 0.11351 0.12308 0.12339 0.17997 Eigenvalues --- 0.18244 0.20079 0.25827 0.27182 0.28313 Eigenvalues --- 0.31732 0.31889 0.32850 0.33583 0.33831 Eigenvalues --- 0.35673 0.35705 0.35795 0.35862 0.56395 Eigenvalues --- 0.57497 Angle between quadratic step and forces= 56.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027596 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08400 0.00000 0.00000 0.00001 0.00001 2.08401 R2 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R3 2.90858 -0.00001 0.00000 -0.00006 -0.00006 2.90852 R4 2.85690 0.00000 0.00000 0.00001 0.00001 2.85691 R5 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R6 2.08400 0.00000 0.00000 0.00001 0.00001 2.08401 R7 2.85690 0.00000 0.00000 0.00001 0.00001 2.85691 R8 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R9 2.77221 0.00000 0.00000 0.00001 0.00001 2.77221 R10 2.53798 0.00000 0.00000 0.00001 0.00001 2.53799 R11 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R12 2.53798 0.00000 0.00000 0.00001 0.00001 2.53799 R13 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R14 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 A1 1.84913 0.00000 0.00000 0.00002 0.00002 1.84915 A2 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A3 1.89109 0.00000 0.00000 0.00002 0.00002 1.89111 A4 1.91975 0.00000 0.00000 0.00003 0.00003 1.91977 A5 1.93490 0.00000 0.00000 0.00004 0.00004 1.93494 A6 1.95348 0.00000 0.00000 -0.00010 -0.00010 1.95338 A7 1.91975 0.00000 0.00000 0.00003 0.00003 1.91977 A8 1.91226 0.00000 0.00000 0.00000 0.00000 1.91226 A9 1.95348 0.00000 0.00000 -0.00010 -0.00010 1.95338 A10 1.84913 0.00000 0.00000 0.00002 0.00002 1.84915 A11 1.93490 0.00000 0.00000 0.00004 0.00004 1.93494 A12 1.89109 0.00000 0.00000 0.00002 0.00002 1.89111 A13 2.06986 0.00000 0.00000 0.00001 0.00001 2.06986 A14 2.10624 0.00000 0.00000 0.00002 0.00002 2.10625 A15 2.10692 0.00000 0.00000 -0.00002 -0.00002 2.10689 A16 2.06986 0.00000 0.00000 0.00001 0.00001 2.06986 A17 2.10692 0.00000 0.00000 -0.00002 -0.00002 2.10689 A18 2.10624 0.00000 0.00000 0.00002 0.00002 2.10625 A19 2.10142 0.00000 0.00000 -0.00006 -0.00006 2.10135 A20 2.07173 0.00000 0.00000 0.00005 0.00005 2.07177 A21 2.10797 0.00000 0.00000 0.00002 0.00002 2.10798 A22 2.10142 0.00000 0.00000 -0.00006 -0.00006 2.10135 A23 2.07173 0.00000 0.00000 0.00005 0.00005 2.07177 A24 2.10797 0.00000 0.00000 0.00002 0.00002 2.10798 D1 -0.79679 0.00000 0.00000 -0.00059 -0.00059 -0.79738 D2 -2.82272 0.00000 0.00000 -0.00063 -0.00063 -2.82336 D3 1.36232 0.00000 0.00000 -0.00060 -0.00060 1.36172 D4 1.22915 0.00000 0.00000 -0.00055 -0.00055 1.22861 D5 -0.79679 0.00000 0.00000 -0.00059 -0.00059 -0.79738 D6 -2.89493 0.00000 0.00000 -0.00055 -0.00055 -2.89548 D7 -2.89493 0.00000 0.00000 -0.00055 -0.00055 -2.89548 D8 1.36232 0.00000 0.00000 -0.00060 -0.00060 1.36172 D9 -0.73582 0.00000 0.00000 -0.00056 -0.00056 -0.73638 D10 -1.58623 0.00000 0.00000 0.00044 0.00044 -1.58579 D11 1.48675 0.00000 0.00000 0.00041 0.00041 1.48717 D12 2.67479 0.00000 0.00000 0.00038 0.00038 2.67516 D13 -0.53541 0.00000 0.00000 0.00035 0.00035 -0.53506 D14 0.52422 0.00000 0.00000 0.00039 0.00039 0.52461 D15 -2.68597 0.00000 0.00000 0.00036 0.00036 -2.68561 D16 0.52422 0.00000 0.00000 0.00039 0.00039 0.52461 D17 -2.68597 0.00000 0.00000 0.00036 0.00036 -2.68561 D18 2.67479 0.00000 0.00000 0.00038 0.00038 2.67516 D19 -0.53541 0.00000 0.00000 0.00035 0.00035 -0.53506 D20 -1.58623 0.00000 0.00000 0.00044 0.00044 -1.58579 D21 1.48675 0.00000 0.00000 0.00041 0.00041 1.48717 D22 -0.20079 0.00000 0.00000 -0.00017 -0.00017 -0.20097 D23 2.92084 0.00000 0.00000 -0.00018 -0.00018 2.92066 D24 2.92084 0.00000 0.00000 -0.00018 -0.00018 2.92066 D25 -0.24072 0.00000 0.00000 -0.00018 -0.00018 -0.24090 D26 3.08775 0.00000 0.00000 -0.00003 -0.00003 3.08772 D27 0.01619 0.00000 0.00000 0.00000 0.00000 0.01620 D28 -0.03347 0.00000 0.00000 -0.00002 -0.00002 -0.03349 D29 -3.10502 0.00000 0.00000 0.00001 0.00001 -3.10501 D30 -0.03347 0.00000 0.00000 -0.00002 -0.00002 -0.03349 D31 -3.10502 0.00000 0.00000 0.00001 0.00001 -3.10501 D32 3.08775 0.00000 0.00000 -0.00003 -0.00003 3.08772 D33 0.01619 0.00000 0.00000 0.00000 0.00000 0.01620 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000933 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-7.063877D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1028 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5392 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5118 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0955 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1028 -DE/DX = 0.0 ! ! R7 R(4,11) 1.5118 -DE/DX = 0.0 ! ! R8 R(7,8) 1.087 -DE/DX = 0.0 ! ! R9 R(7,9) 1.467 -DE/DX = 0.0 ! ! R10 R(7,13) 1.343 -DE/DX = 0.0 ! ! R11 R(9,10) 1.087 -DE/DX = 0.0 ! ! R12 R(9,11) 1.343 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0872 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9473 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5645 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.3514 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9933 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.8616 -DE/DX = 0.0 ! ! A6 A(4,1,13) 111.9262 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.9933 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.5645 -DE/DX = 0.0 ! ! A9 A(1,4,11) 111.9262 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9473 -DE/DX = 0.0 ! ! A11 A(5,4,11) 110.8616 -DE/DX = 0.0 ! ! A12 A(6,4,11) 108.3514 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.594 -DE/DX = 0.0 ! ! A14 A(8,7,13) 120.6786 -DE/DX = 0.0 ! ! A15 A(9,7,13) 120.7174 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.594 -DE/DX = 0.0 ! ! A17 A(7,9,11) 120.7174 -DE/DX = 0.0 ! ! A18 A(10,9,11) 120.6786 -DE/DX = 0.0 ! ! A19 A(4,11,9) 120.4024 -DE/DX = 0.0 ! ! A20 A(4,11,12) 118.7012 -DE/DX = 0.0 ! ! A21 A(9,11,12) 120.7776 -DE/DX = 0.0 ! ! A22 A(1,13,7) 120.4024 -DE/DX = 0.0 ! ! A23 A(1,13,14) 118.7012 -DE/DX = 0.0 ! ! A24 A(7,13,14) 120.7776 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -45.6524 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -161.7302 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) 78.0551 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.4253 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -45.6524 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) -165.8671 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) -165.8671 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) 78.0551 -DE/DX = 0.0 ! ! D9 D(13,1,4,11) -42.1596 -DE/DX = 0.0 ! ! D10 D(2,1,13,7) -90.8845 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 85.1848 -DE/DX = 0.0 ! ! D12 D(3,1,13,7) 153.254 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) -30.6767 -DE/DX = 0.0 ! ! D14 D(4,1,13,7) 30.0357 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) -153.895 -DE/DX = 0.0 ! ! D16 D(1,4,11,9) 30.0357 -DE/DX = 0.0 ! ! D17 D(1,4,11,12) -153.895 -DE/DX = 0.0 ! ! D18 D(5,4,11,9) 153.254 -DE/DX = 0.0 ! ! D19 D(5,4,11,12) -30.6767 -DE/DX = 0.0 ! ! D20 D(6,4,11,9) -90.8845 -DE/DX = 0.0 ! ! D21 D(6,4,11,12) 85.1848 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -11.5046 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 167.3517 -DE/DX = 0.0 ! ! D24 D(13,7,9,10) 167.3517 -DE/DX = 0.0 ! ! D25 D(13,7,9,11) -13.7921 -DE/DX = 0.0 ! ! D26 D(8,7,13,1) 176.9148 -DE/DX = 0.0 ! ! D27 D(8,7,13,14) 0.9278 -DE/DX = 0.0 ! ! D28 D(9,7,13,1) -1.9175 -DE/DX = 0.0 ! ! D29 D(9,7,13,14) -177.9045 -DE/DX = 0.0 ! ! D30 D(7,9,11,4) -1.9175 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -177.9045 -DE/DX = 0.0 ! ! D32 D(10,9,11,4) 176.9148 -DE/DX = 0.0 ! ! D33 D(10,9,11,12) 0.9278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d,p)|C6H8|YW14115|13- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|C,-3.7764197659,1.7526443575,-0 .0400429376|H,-3.6114433728,1.6992673779,-1.1291322286|H,-2.9353297964 ,1.2210133648,0.4181954623|C,-3.7764650598,3.224622092,0.4097120875|H, -2.9354054419,3.7563038787,-0.0485230876|H,-3.6114960416,3.278008993,1 .4988020117|C,-6.2312788179,1.7647042336,0.3033516427|H,-7.1809124538, 1.2667147888,0.4818209982|C,-6.2313220759,3.2124140099,0.066308305|H,- 7.1809851058,3.7103461246,-0.1121646082|C,-5.0850854304,3.9118651308,0 .0922684732|H,-5.0877673337,4.9897537988,-0.0496839596|C,-5.0849998482 ,1.0653223119,0.2773957314|H,-5.0876172161,-0.0125665223,0.4193481097| 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 22:45:34 2017.