Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_reshaped_6-31 G_(e).chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06967 -1.20668 -0.17816 C -1.38978 -0.00021 0.41391 C -1.07028 1.2061 -0.17854 C 1.06968 1.20669 -0.17814 C 1.38979 0.00019 0.41387 C 1.07025 -1.20608 -0.17855 H -1.27561 -2.1241 0.34076 H -1.56705 -0.00001 1.47558 H 1.56715 -0.00007 1.47552 H 1.09627 -1.28036 -1.2499 H 1.27687 -2.12364 0.33985 H -1.09592 -1.28159 -1.24947 H -1.27691 2.12366 0.33983 H -1.09635 1.28036 -1.2499 H 1.0959 1.28164 -1.24945 H 1.27572 2.12407 0.34079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 estimate D2E/DX2 ! ! R2 R(1,6) 2.1399 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,12) 1.0743 estimate D2E/DX2 ! ! R5 R(2,3) 1.3814 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.14 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 estimate D2E/DX2 ! ! R9 R(3,14) 1.0742 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 estimate D2E/DX2 ! ! R11 R(4,15) 1.0743 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 estimate D2E/DX2 ! ! R13 R(5,6) 1.3814 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3878 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.637 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.857 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0746 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3908 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.6846 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6825 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4541 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4483 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3826 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.643 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8475 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0742 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.4004 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6861 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3883 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.3891 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0803 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8571 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.636 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6832 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6846 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4556 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4455 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3848 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3969 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0731 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8485 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6414 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.6879 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7431 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.8604 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.0021 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.3986 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.443 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9535 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0249 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1021 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3988 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.3461 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.527 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0278 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.1594 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0324 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.4667 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.7645 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -176.0221 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.4268 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.8401 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.4175 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.9686 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0282 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1624 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.3442 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.4034 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.4624 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.031 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.0984 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0358 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.5292 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7395 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.8658 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.445 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.9497 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 176.0054 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.4001 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7617 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.4271 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -176.0188 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.8456 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.9656 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.4115 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069671 -1.206681 -0.178158 2 6 0 -1.389782 -0.000210 0.413913 3 6 0 -1.070278 1.206096 -0.178536 4 6 0 1.069677 1.206687 -0.178141 5 6 0 1.389791 0.000192 0.413868 6 6 0 1.070252 -1.206079 -0.178548 7 1 0 -1.275607 -2.124099 0.340763 8 1 0 -1.567048 -0.000008 1.475584 9 1 0 1.567152 -0.000073 1.475520 10 1 0 1.096266 -1.280362 -1.249902 11 1 0 1.276867 -2.123637 0.339854 12 1 0 -1.095920 -1.281586 -1.249474 13 1 0 -1.276907 2.123663 0.339832 14 1 0 -1.096354 1.280362 -1.249898 15 1 0 1.095897 1.281638 -1.249455 16 1 0 1.275722 2.124071 0.340790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381518 0.000000 3 C 2.412777 1.381395 0.000000 4 C 3.225083 2.802868 2.139955 0.000000 5 C 2.802855 2.779573 2.803049 1.381513 0.000000 6 C 2.139923 2.803015 3.224973 2.412766 1.381359 7 H 1.073938 2.128213 3.376689 4.106550 3.409150 8 H 2.106729 1.076369 2.106557 3.338150 3.141678 9 H 3.338172 3.141730 3.338679 2.106739 1.076365 10 H 2.417715 3.253844 3.467594 2.708281 2.119930 11 H 2.572039 3.409610 4.106694 3.376730 2.128116 12 H 1.074252 2.120174 2.708529 3.468295 3.253986 13 H 3.376752 2.128160 1.073932 2.572081 3.409676 14 H 2.708270 2.119960 1.074250 2.417805 3.253901 15 H 3.468299 3.254001 2.417620 1.074252 2.120170 16 H 4.106591 3.409227 2.572176 1.073936 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.572061 0.000000 8 H 3.338579 2.425803 0.000000 9 H 2.106490 3.725646 3.134200 0.000000 10 H 1.074240 2.977900 4.020052 3.047752 0.000000 11 H 1.073939 2.552475 3.726598 2.425598 1.808605 12 H 2.417619 1.808582 3.048007 4.019928 2.192186 13 H 4.106708 4.247762 2.425715 3.726756 4.443713 14 H 3.467616 3.762006 3.047811 4.020159 3.371185 15 H 2.708548 4.444307 4.019917 3.048008 2.562000 16 H 3.376659 4.955424 3.725697 2.425806 3.762003 11 12 13 14 15 11 H 0.000000 12 H 2.977437 0.000000 13 H 4.955938 3.762230 0.000000 14 H 4.443726 2.561949 1.808590 0.000000 15 H 3.762253 3.372563 2.977421 2.192252 0.000000 16 H 4.247708 4.444337 2.552629 2.978066 1.808565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069671 -1.206681 0.178158 2 6 0 1.389782 -0.000210 -0.413913 3 6 0 1.070278 1.206096 0.178536 4 6 0 -1.069677 1.206687 0.178141 5 6 0 -1.389791 0.000192 -0.413868 6 6 0 -1.070252 -1.206079 0.178548 7 1 0 1.275607 -2.124099 -0.340763 8 1 0 1.567048 -0.000008 -1.475584 9 1 0 -1.567152 -0.000073 -1.475520 10 1 0 -1.096266 -1.280361 1.249902 11 1 0 -1.276867 -2.123637 -0.339854 12 1 0 1.095920 -1.281586 1.249474 13 1 0 1.276907 2.123663 -0.339832 14 1 0 1.096354 1.280362 1.249898 15 1 0 -1.095897 1.281638 1.249455 16 1 0 -1.275722 2.124071 -0.340790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349590 3.7588128 2.3802109 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8327687182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540464861 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75960 -0.69098 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48257 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39942 -0.38162 -0.37376 -0.35302 -0.34428 Alpha occ. eigenvalues -- -0.33460 -0.23465 -0.20692 Alpha virt. eigenvalues -- 0.00096 0.02221 0.09752 0.11804 0.13196 Alpha virt. eigenvalues -- 0.14515 0.14698 0.17900 0.18952 0.19805 Alpha virt. eigenvalues -- 0.20296 0.23938 0.24200 0.26937 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41462 0.48179 0.50550 0.54230 Alpha virt. eigenvalues -- 0.55710 0.55980 0.57932 0.61235 0.62069 Alpha virt. eigenvalues -- 0.64046 0.64995 0.67851 0.72205 0.74158 Alpha virt. eigenvalues -- 0.78731 0.80565 0.84660 0.86291 0.88311 Alpha virt. eigenvalues -- 0.88545 0.89226 0.90477 0.91757 0.93642 Alpha virt. eigenvalues -- 0.95242 0.96984 0.99362 1.02545 1.13158 Alpha virt. eigenvalues -- 1.15349 1.22148 1.24552 1.29278 1.42461 Alpha virt. eigenvalues -- 1.52180 1.55520 1.56343 1.63376 1.66396 Alpha virt. eigenvalues -- 1.73485 1.77613 1.82358 1.86829 1.91872 Alpha virt. eigenvalues -- 1.97183 2.03279 2.05893 2.07543 2.10068 Alpha virt. eigenvalues -- 2.10205 2.17882 2.19779 2.27051 2.27206 Alpha virt. eigenvalues -- 2.32442 2.33689 2.38862 2.52124 2.53125 Alpha virt. eigenvalues -- 2.59517 2.61010 2.77418 2.82975 2.87286 Alpha virt. eigenvalues -- 2.92560 4.14228 4.27744 4.31844 4.40359 Alpha virt. eigenvalues -- 4.43180 4.54726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096597 0.575873 -0.041924 -0.025134 -0.029080 0.108853 2 C 0.575873 4.717979 0.575926 -0.029077 -0.050104 -0.029080 3 C -0.041924 0.575926 5.096466 0.108862 -0.029078 -0.025114 4 C -0.025134 -0.029077 0.108862 5.096585 0.575874 -0.041926 5 C -0.029080 -0.050104 -0.029078 0.575874 4.717953 0.575943 6 C 0.108853 -0.029080 -0.025114 -0.041926 0.575943 5.096466 7 H 0.366574 -0.025941 0.005720 0.000257 0.000407 -0.008860 8 H -0.056211 0.380614 -0.056229 0.000435 -0.001403 0.000436 9 H 0.000435 -0.001403 0.000436 -0.056211 0.380616 -0.056235 10 H -0.014698 -0.001680 0.001411 -0.009743 -0.035289 0.372691 11 H -0.008866 0.000408 0.000256 0.005722 -0.025942 0.366580 12 H 0.372683 -0.035267 -0.009739 0.001410 -0.001677 -0.014694 13 H 0.005721 -0.025942 0.366580 -0.008865 0.000408 0.000256 14 H -0.009742 -0.035288 0.372688 -0.014695 -0.001679 0.001411 15 H 0.001410 -0.001678 -0.014693 0.372681 -0.035267 -0.009739 16 H 0.000257 0.000407 -0.008858 0.366573 -0.025941 0.005720 7 8 9 10 11 12 1 C 0.366574 -0.056211 0.000435 -0.014698 -0.008866 0.372683 2 C -0.025941 0.380614 -0.001403 -0.001680 0.000408 -0.035267 3 C 0.005720 -0.056229 0.000436 0.001411 0.000256 -0.009739 4 C 0.000257 0.000435 -0.056211 -0.009743 0.005722 0.001410 5 C 0.000407 -0.001403 0.380616 -0.035289 -0.025942 -0.001677 6 C -0.008860 0.000436 -0.056235 0.372691 0.366580 -0.014694 7 H 0.567301 -0.007524 0.000077 0.001115 -0.002166 -0.042043 8 H -0.007524 0.619697 -0.000457 -0.000072 0.000077 0.006184 9 H 0.000077 -0.000457 0.619705 0.006190 -0.007530 -0.000072 10 H 0.001115 -0.000072 0.006190 0.574910 -0.042042 -0.005138 11 H -0.002166 0.000077 -0.007530 -0.042042 0.567302 0.001114 12 H -0.042043 0.006184 -0.000072 -0.005138 0.001114 0.574877 13 H -0.000240 -0.007527 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006188 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006185 0.005327 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007524 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009742 0.001410 0.000257 2 C -0.025942 -0.035288 -0.001678 0.000407 3 C 0.366580 0.372688 -0.014693 -0.008858 4 C -0.008865 -0.014695 0.372681 0.366573 5 C 0.000408 -0.001679 -0.035267 -0.025941 6 C 0.000256 0.001411 -0.009739 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007527 0.006188 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006185 -0.007524 10 H -0.000011 -0.000226 0.005327 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005327 -0.000226 -0.000011 13 H 0.567296 -0.042043 0.001114 -0.002165 14 H -0.042043 0.574911 -0.005137 0.001115 15 H 0.001114 -0.005137 0.574881 -0.042045 16 H -0.002165 0.001115 -0.042045 0.567304 Mulliken charges: 1 1 C -0.342747 2 C -0.015747 3 C -0.342709 4 C -0.342748 5 C -0.015741 6 C -0.342709 7 H 0.145390 8 H 0.115786 9 H 0.115783 10 H 0.147310 11 H 0.145392 12 H 0.147327 13 H 0.145395 14 H 0.147307 15 H 0.147325 16 H 0.145386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050030 2 C 0.100039 3 C -0.050007 4 C -0.050037 5 C 0.100043 6 C -0.050008 Electronic spatial extent (au): = 585.5444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6463 YY= -35.5368 ZZ= -35.4737 XY= 0.0028 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7606 YY= 2.3488 ZZ= 2.4119 XY= 0.0028 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0001 ZZZ= 1.1656 XYY= 0.0000 XXY= 0.0005 XXZ= -2.1650 XZZ= 0.0001 YZZ= -0.0002 YYZ= -1.5954 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3506 YYYY= -311.9827 ZZZZ= -93.7854 XXXY= 0.0181 XXXZ= 0.0014 YYYX= 0.0113 YYYZ= 0.0005 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -115.8591 XXZZ= -75.5317 YYZZ= -68.7231 XXYZ= 0.0002 YYXZ= 0.0003 ZZXY= -0.0016 N-N= 2.288327687182D+02 E-N=-1.000085399232D+03 KE= 2.325254037139D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002430652 -0.002088054 0.001153777 2 6 -0.009556821 -0.000085574 -0.002206312 3 6 0.002452131 0.002158874 0.001096139 4 6 -0.002432085 0.002093192 0.001146940 5 6 0.009564614 0.000102967 -0.002190173 6 6 -0.002456012 -0.002187607 0.001087305 7 1 -0.002856482 -0.008248999 0.003797389 8 1 -0.000994552 -0.000008853 0.010233456 9 1 0.000994765 0.000014152 0.010237530 10 1 0.000728151 -0.001041055 -0.008943884 11 1 0.002856893 -0.008249790 0.003791164 12 1 -0.000735509 -0.001029273 -0.008930813 13 1 -0.002856493 0.008252132 0.003796962 14 1 -0.000726398 0.001038218 -0.008937787 15 1 0.000734166 0.001028422 -0.008931478 16 1 0.002852983 0.008251247 0.003799784 ------------------------------------------------------------------- Cartesian Forces: Max 0.010237530 RMS 0.004872269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012989539 RMS 0.004351477 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00676 0.01524 0.02413 0.02455 0.03765 Eigenvalues --- 0.04413 0.04588 0.05554 0.05666 0.06234 Eigenvalues --- 0.06399 0.06679 0.06694 0.06904 0.07407 Eigenvalues --- 0.07983 0.08083 0.08282 0.08318 0.08324 Eigenvalues --- 0.08817 0.10018 0.11742 0.14987 0.15006 Eigenvalues --- 0.15962 0.19309 0.22147 0.36437 0.36437 Eigenvalues --- 0.36698 0.36698 0.36698 0.36699 0.36737 Eigenvalues --- 0.36737 0.36737 0.36738 0.43681 0.46389 Eigenvalues --- 0.48329 0.48839 RFO step: Lambda=-5.34777356D-03 EMin= 6.75896141D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03024063 RMS(Int)= 0.00012390 Iteration 2 RMS(Cart)= 0.00009771 RMS(Int)= 0.00004901 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 0.01285 0.00000 0.02603 0.02603 2.63672 R2 4.04387 0.00642 0.00000 0.08887 0.08887 4.13274 R3 2.02945 0.00943 0.00000 0.02530 0.02530 2.05475 R4 2.03004 0.00900 0.00000 0.02416 0.02416 2.05420 R5 2.61046 0.01296 0.00000 0.02625 0.02625 2.63671 R6 2.03404 0.01026 0.00000 0.02774 0.02774 2.06179 R7 4.04393 0.00642 0.00000 0.08881 0.08881 4.13274 R8 2.02944 0.00943 0.00000 0.02531 0.02531 2.05475 R9 2.03004 0.00900 0.00000 0.02418 0.02418 2.05422 R10 2.61068 0.01286 0.00000 0.02604 0.02604 2.63672 R11 2.03004 0.00900 0.00000 0.02416 0.02416 2.05421 R12 2.02944 0.00943 0.00000 0.02531 0.02531 2.05475 R13 2.61039 0.01299 0.00000 0.02631 0.02632 2.63670 R14 2.03403 0.01026 0.00000 0.02775 0.02775 2.06179 R15 2.03002 0.00901 0.00000 0.02420 0.02420 2.05422 R16 2.02945 0.00943 0.00000 0.02530 0.02530 2.05475 A1 1.80446 0.00058 0.00000 0.01101 0.01092 1.81537 A2 2.08806 -0.00012 0.00000 0.00053 0.00039 2.08845 A3 2.07445 -0.00009 0.00000 -0.00375 -0.00378 2.07067 A4 1.76408 0.00088 0.00000 0.00963 0.00962 1.77371 A5 1.59507 -0.00047 0.00000 -0.00201 -0.00197 1.59310 A6 2.00162 -0.00032 0.00000 -0.00691 -0.00694 1.99468 A7 2.12376 0.00034 0.00000 0.00272 0.00260 2.12637 A8 2.04996 -0.00034 0.00000 -0.00535 -0.00542 2.04454 A9 2.04986 -0.00032 0.00000 -0.00522 -0.00529 2.04457 A10 1.80437 0.00058 0.00000 0.01106 0.01097 1.81534 A11 2.08816 -0.00011 0.00000 0.00049 0.00036 2.08852 A12 2.07428 -0.00009 0.00000 -0.00364 -0.00367 2.07061 A13 1.76408 0.00087 0.00000 0.00955 0.00954 1.77362 A14 1.59524 -0.00046 0.00000 -0.00208 -0.00204 1.59320 A15 2.00165 -0.00033 0.00000 -0.00694 -0.00698 1.99467 A16 1.80447 0.00058 0.00000 0.01101 0.01092 1.81538 A17 1.59504 -0.00047 0.00000 -0.00201 -0.00197 1.59307 A18 1.76418 0.00088 0.00000 0.00959 0.00958 1.77376 A19 2.07445 -0.00009 0.00000 -0.00375 -0.00378 2.07067 A20 2.08804 -0.00012 0.00000 0.00053 0.00040 2.08844 A21 2.00160 -0.00032 0.00000 -0.00690 -0.00693 1.99467 A22 2.12380 0.00034 0.00000 0.00270 0.00259 2.12638 A23 2.04999 -0.00034 0.00000 -0.00538 -0.00545 2.04453 A24 2.04981 -0.00031 0.00000 -0.00517 -0.00525 2.04456 A25 1.80441 0.00057 0.00000 0.01103 0.01094 1.81535 A26 1.59518 -0.00046 0.00000 -0.00205 -0.00201 1.59316 A27 1.76406 0.00087 0.00000 0.00957 0.00955 1.77361 A28 2.07430 -0.00009 0.00000 -0.00364 -0.00366 2.07063 A29 2.08814 -0.00011 0.00000 0.00051 0.00038 2.08851 A30 2.00168 -0.00033 0.00000 -0.00697 -0.00700 1.99468 D1 1.12998 -0.00141 0.00000 -0.02460 -0.02463 1.10535 D2 -1.63817 -0.00037 0.00000 0.00019 0.00017 -1.63800 D3 3.07182 0.00005 0.00000 -0.00462 -0.00464 3.06718 D4 0.30366 0.00108 0.00000 0.02018 0.02016 0.32382 D5 -0.60114 -0.00116 0.00000 -0.02754 -0.02752 -0.62866 D6 2.91389 -0.00013 0.00000 -0.00275 -0.00272 2.91117 D7 0.00043 0.00000 0.00000 -0.00005 -0.00005 0.00039 D8 -2.09618 0.00013 0.00000 0.00250 0.00253 -2.09365 D9 2.17117 0.00047 0.00000 0.00897 0.00904 2.18021 D10 -2.17025 -0.00047 0.00000 -0.00910 -0.00917 -2.17942 D11 2.01633 -0.00034 0.00000 -0.00655 -0.00659 2.00974 D12 0.00049 0.00000 0.00000 -0.00008 -0.00008 0.00040 D13 2.09718 -0.00014 0.00000 -0.00271 -0.00274 2.09444 D14 0.00057 -0.00001 0.00000 -0.00016 -0.00016 0.00041 D15 -2.01527 0.00033 0.00000 0.00631 0.00635 -2.00893 D16 -1.13035 0.00139 0.00000 0.02460 0.02462 -1.10573 D17 -3.07217 -0.00005 0.00000 0.00469 0.00471 -3.06745 D18 0.60086 0.00115 0.00000 0.02752 0.02750 0.62836 D19 1.63782 0.00035 0.00000 -0.00022 -0.00020 1.63762 D20 -0.30399 -0.00108 0.00000 -0.02013 -0.02011 -0.32411 D21 -2.91415 0.00012 0.00000 0.00271 0.00268 -2.91147 D22 0.00049 -0.00001 0.00000 -0.00007 -0.00007 0.00042 D23 2.09723 -0.00014 0.00000 -0.00273 -0.00276 2.09447 D24 -2.17022 -0.00048 0.00000 -0.00911 -0.00918 -2.17939 D25 2.17125 0.00047 0.00000 0.00893 0.00900 2.18025 D26 -2.01520 0.00033 0.00000 0.00627 0.00631 -2.00889 D27 0.00054 0.00000 0.00000 -0.00011 -0.00011 0.00043 D28 -2.09611 0.00013 0.00000 0.00248 0.00251 -2.09360 D29 0.00063 -0.00001 0.00000 -0.00017 -0.00017 0.00045 D30 2.01637 -0.00034 0.00000 -0.00656 -0.00660 2.00977 D31 1.12992 -0.00140 0.00000 -0.02458 -0.02461 1.10531 D32 -1.63827 -0.00037 0.00000 0.00022 0.00020 -1.63807 D33 -0.60118 -0.00116 0.00000 -0.02752 -0.02750 -0.62868 D34 2.91382 -0.00013 0.00000 -0.00272 -0.00269 2.91113 D35 3.07187 0.00004 0.00000 -0.00465 -0.00467 3.06720 D36 0.30369 0.00108 0.00000 0.02015 0.02013 0.32382 D37 -1.13031 0.00139 0.00000 0.02459 0.02462 -1.10569 D38 0.60087 0.00115 0.00000 0.02753 0.02751 0.62837 D39 -3.07211 -0.00005 0.00000 0.00467 0.00470 -3.06741 D40 1.63791 0.00035 0.00000 -0.00025 -0.00023 1.63769 D41 -2.91410 0.00012 0.00000 0.00269 0.00266 -2.91144 D42 -0.30389 -0.00108 0.00000 -0.02016 -0.02015 -0.32403 Item Value Threshold Converged? Maximum Force 0.012990 0.000450 NO RMS Force 0.004351 0.000300 NO Maximum Displacement 0.090455 0.001800 NO RMS Displacement 0.030245 0.001200 NO Predicted change in Energy=-2.765421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093205 -1.219665 -0.176610 2 6 0 -1.431313 -0.000300 0.411323 3 6 0 -1.093750 1.219038 -0.176968 4 6 0 1.093201 1.219673 -0.176596 5 6 0 1.431333 0.000290 0.411292 6 6 0 1.093747 -1.219043 -0.176994 7 1 0 -1.311967 -2.147869 0.345747 8 1 0 -1.614915 -0.000201 1.486815 9 1 0 1.615009 0.000171 1.486772 10 1 0 1.117892 -1.298998 -1.260825 11 1 0 1.313122 -2.147350 0.344920 12 1 0 -1.117619 -1.300074 -1.260395 13 1 0 -1.313132 2.147348 0.344939 14 1 0 -1.117943 1.298978 -1.260800 15 1 0 1.117575 1.300117 -1.260381 16 1 0 1.312018 2.147859 0.345773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395290 0.000000 3 C 2.438703 1.395285 0.000000 4 C 3.275781 2.864813 2.186951 0.000000 5 C 2.864823 2.862646 2.864863 1.395292 0.000000 6 C 2.186952 2.864853 3.275573 2.438716 1.395284 7 H 1.087326 2.151882 3.414222 4.171094 3.484908 8 H 2.127500 1.091051 2.127517 3.404251 3.230538 9 H 3.404300 3.230584 3.404562 2.127502 1.091052 10 H 2.463893 3.313781 3.522302 2.742238 2.140648 11 H 2.631160 3.485134 4.171087 3.414263 2.151915 12 H 1.087038 2.140668 2.742318 3.522992 3.314007 13 H 3.414258 2.151921 1.087325 2.631163 3.485161 14 H 2.742197 2.140636 1.087046 2.463929 3.313803 15 H 3.522983 3.313987 2.463801 1.087039 2.140673 16 H 4.171115 3.484932 2.631290 1.087327 2.151879 6 7 8 9 10 6 C 0.000000 7 H 2.631243 0.000000 8 H 3.404510 2.450774 0.000000 9 H 2.127513 3.805681 3.229925 0.000000 10 H 1.087045 3.034118 4.087131 3.079652 0.000000 11 H 1.087325 2.625090 3.806255 2.450879 1.826536 12 H 2.463831 1.826532 3.079632 4.087153 2.235512 13 H 4.171099 4.295218 2.450902 3.806332 4.512833 14 H 3.522306 3.807808 3.079649 4.087185 3.427600 15 H 2.742346 4.513417 4.087104 3.079635 2.599116 16 H 3.414229 5.033745 3.805664 2.450765 3.807843 11 12 13 14 15 11 H 0.000000 12 H 3.033714 0.000000 13 H 5.034048 3.807891 0.000000 14 H 4.512826 2.599052 1.826534 0.000000 15 H 3.807921 3.428861 3.033676 2.235518 0.000000 16 H 4.295210 4.513442 2.625150 3.034202 1.826528 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093729 -1.219196 0.176724 2 6 0 1.431316 0.000313 -0.411209 3 6 0 1.093231 1.219507 0.177082 4 6 0 -1.093720 1.219207 0.176710 5 6 0 -1.431330 -0.000321 -0.411178 6 6 0 -1.093223 -1.219509 0.177108 7 1 0 1.312888 -2.147307 -0.345633 8 1 0 1.614918 0.000491 -1.486701 9 1 0 -1.615007 -0.000519 -1.486658 10 1 0 -1.117334 -1.299475 1.260940 11 1 0 -1.312201 -2.147910 -0.344806 12 1 0 1.118178 -1.299594 1.260509 13 1 0 1.312216 2.147911 -0.344825 14 1 0 1.117390 1.299458 1.260914 15 1 0 -1.118129 1.299640 1.260495 16 1 0 -1.312934 2.147299 -0.345659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461661 3.5919507 2.2912478 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4067491795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.02D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_reshaped_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000211 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542998178 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0103 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 -0.000964333 0.000396217 0.000306150 2 6 0.001885057 -0.000000380 -0.000306655 3 6 -0.000964672 -0.000396250 0.000305501 4 6 0.000964652 -0.000396782 0.000302958 5 6 -0.001883605 0.000000173 -0.000305742 6 6 0.000963573 0.000397166 0.000304903 7 1 -0.000404046 0.000173371 -0.000129656 8 1 0.000111396 0.000002677 0.000098456 9 1 -0.000112719 -0.000002420 0.000097965 10 1 -0.000616988 -0.000108321 -0.000071139 11 1 0.000403721 0.000175227 -0.000126833 12 1 0.000619137 -0.000107522 -0.000074968 13 1 -0.000402716 -0.000175468 -0.000126018 14 1 0.000618189 0.000109071 -0.000071151 15 1 -0.000618643 0.000106838 -0.000074449 16 1 0.000401997 -0.000173598 -0.000129321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885057 RMS 0.000549391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699403 RMS 0.000289966 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-03 DEPred=-2.77D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5248D-01 Trust test= 9.16D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01509 0.02420 0.02471 0.03890 Eigenvalues --- 0.04417 0.04518 0.05494 0.05590 0.06255 Eigenvalues --- 0.06425 0.06695 0.06941 0.06959 0.07369 Eigenvalues --- 0.07969 0.08079 0.08330 0.08350 0.08369 Eigenvalues --- 0.08866 0.10115 0.11725 0.14875 0.14900 Eigenvalues --- 0.16103 0.19386 0.22138 0.36012 0.36437 Eigenvalues --- 0.36559 0.36698 0.36698 0.36699 0.36737 Eigenvalues --- 0.36737 0.36737 0.36774 0.43909 0.46537 Eigenvalues --- 0.48296 0.49648 RFO step: Lambda=-6.51767520D-05 EMin= 6.64772143D-03 Quartic linear search produced a step of -0.03401. Iteration 1 RMS(Cart)= 0.00342839 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63672 -0.00069 -0.00089 -0.00013 -0.00101 2.63570 R2 4.13274 -0.00025 -0.00302 0.00050 -0.00252 4.13022 R3 2.05475 -0.00013 -0.00086 0.00086 0.00000 2.05475 R4 2.05420 0.00007 -0.00082 0.00133 0.00051 2.05471 R5 2.63671 -0.00069 -0.00089 -0.00012 -0.00101 2.63569 R6 2.06179 0.00008 -0.00094 0.00152 0.00058 2.06237 R7 4.13274 -0.00025 -0.00302 0.00048 -0.00254 4.13020 R8 2.05475 -0.00013 -0.00086 0.00086 0.00000 2.05475 R9 2.05422 0.00007 -0.00082 0.00132 0.00050 2.05471 R10 2.63672 -0.00069 -0.00089 -0.00013 -0.00101 2.63571 R11 2.05421 0.00007 -0.00082 0.00133 0.00050 2.05471 R12 2.05475 -0.00013 -0.00086 0.00086 0.00000 2.05475 R13 2.63670 -0.00069 -0.00089 -0.00012 -0.00101 2.63569 R14 2.06179 0.00008 -0.00094 0.00152 0.00058 2.06237 R15 2.05422 0.00007 -0.00082 0.00132 0.00050 2.05471 R16 2.05475 -0.00013 -0.00086 0.00086 0.00000 2.05475 A1 1.81537 -0.00023 -0.00037 -0.00289 -0.00326 1.81212 A2 2.08845 -0.00015 -0.00001 -0.00024 -0.00025 2.08820 A3 2.07067 0.00027 0.00013 0.00206 0.00217 2.07284 A4 1.77371 0.00041 -0.00033 0.00436 0.00403 1.77774 A5 1.59310 -0.00035 0.00007 -0.00439 -0.00432 1.58878 A6 1.99468 -0.00002 0.00024 -0.00026 -0.00002 1.99466 A7 2.12637 0.00070 -0.00009 0.00260 0.00251 2.12887 A8 2.04454 -0.00028 0.00018 -0.00022 -0.00004 2.04449 A9 2.04457 -0.00029 0.00018 -0.00024 -0.00006 2.04451 A10 1.81534 -0.00023 -0.00037 -0.00287 -0.00324 1.81211 A11 2.08852 -0.00015 -0.00001 -0.00026 -0.00027 2.08825 A12 2.07061 0.00027 0.00012 0.00207 0.00218 2.07279 A13 1.77362 0.00041 -0.00032 0.00437 0.00404 1.77766 A14 1.59320 -0.00035 0.00007 -0.00441 -0.00434 1.58886 A15 1.99467 -0.00002 0.00024 -0.00026 -0.00001 1.99466 A16 1.81538 -0.00023 -0.00037 -0.00289 -0.00325 1.81213 A17 1.59307 -0.00035 0.00007 -0.00438 -0.00431 1.58876 A18 1.77376 0.00041 -0.00033 0.00433 0.00401 1.77777 A19 2.07067 0.00027 0.00013 0.00206 0.00217 2.07284 A20 2.08844 -0.00015 -0.00001 -0.00024 -0.00025 2.08819 A21 1.99467 -0.00002 0.00024 -0.00026 -0.00002 1.99465 A22 2.12638 0.00070 -0.00009 0.00259 0.00250 2.12888 A23 2.04453 -0.00028 0.00019 -0.00022 -0.00004 2.04449 A24 2.04456 -0.00029 0.00018 -0.00023 -0.00006 2.04450 A25 1.81535 -0.00023 -0.00037 -0.00287 -0.00324 1.81211 A26 1.59316 -0.00035 0.00007 -0.00440 -0.00433 1.58884 A27 1.77361 0.00041 -0.00032 0.00437 0.00405 1.77766 A28 2.07063 0.00027 0.00012 0.00206 0.00217 2.07280 A29 2.08851 -0.00015 -0.00001 -0.00026 -0.00027 2.08825 A30 1.99468 -0.00002 0.00024 -0.00026 -0.00002 1.99466 D1 1.10535 0.00007 0.00084 0.00468 0.00552 1.11087 D2 -1.63800 -0.00022 -0.00001 -0.00123 -0.00124 -1.63924 D3 3.06718 0.00035 0.00016 0.00795 0.00811 3.07529 D4 0.32382 0.00006 -0.00069 0.00204 0.00136 0.32518 D5 -0.62866 0.00054 0.00094 0.01092 0.01186 -0.61681 D6 2.91117 0.00024 0.00009 0.00501 0.00510 2.91627 D7 0.00039 0.00000 0.00000 -0.00013 -0.00013 0.00026 D8 -2.09365 -0.00013 -0.00009 -0.00047 -0.00056 -2.09421 D9 2.18021 -0.00008 -0.00031 0.00032 0.00000 2.18021 D10 -2.17942 0.00008 0.00031 -0.00058 -0.00026 -2.17968 D11 2.00974 -0.00006 0.00022 -0.00092 -0.00070 2.00904 D12 0.00040 0.00000 0.00000 -0.00013 -0.00013 0.00027 D13 2.09444 0.00013 0.00009 0.00021 0.00031 2.09475 D14 0.00041 0.00000 0.00001 -0.00013 -0.00012 0.00028 D15 -2.00893 0.00006 -0.00022 0.00065 0.00044 -2.00848 D16 -1.10573 -0.00007 -0.00084 -0.00456 -0.00539 -1.11112 D17 -3.06745 -0.00035 -0.00016 -0.00785 -0.00801 -3.07546 D18 0.62836 -0.00054 -0.00094 -0.01080 -0.01174 0.61662 D19 1.63762 0.00023 0.00001 0.00136 0.00137 1.63899 D20 -0.32411 -0.00005 0.00068 -0.00193 -0.00125 -0.32535 D21 -2.91147 -0.00024 -0.00009 -0.00489 -0.00498 -2.91646 D22 0.00042 0.00000 0.00000 -0.00015 -0.00014 0.00028 D23 2.09447 0.00013 0.00009 0.00019 0.00030 2.09477 D24 -2.17939 0.00008 0.00031 -0.00059 -0.00027 -2.17966 D25 2.18025 -0.00008 -0.00031 0.00030 -0.00002 2.18023 D26 -2.00889 0.00006 -0.00021 0.00064 0.00043 -2.00846 D27 0.00043 0.00000 0.00000 -0.00015 -0.00014 0.00029 D28 -2.09360 -0.00013 -0.00009 -0.00049 -0.00058 -2.09418 D29 0.00045 0.00000 0.00001 -0.00015 -0.00014 0.00031 D30 2.00977 -0.00006 0.00022 -0.00093 -0.00071 2.00906 D31 1.10531 0.00007 0.00084 0.00470 0.00553 1.11084 D32 -1.63807 -0.00022 -0.00001 -0.00121 -0.00122 -1.63929 D33 -0.62868 0.00054 0.00094 0.01092 0.01186 -0.61682 D34 2.91113 0.00024 0.00009 0.00502 0.00511 2.91624 D35 3.06720 0.00035 0.00016 0.00794 0.00810 3.07530 D36 0.32382 0.00005 -0.00068 0.00204 0.00136 0.32518 D37 -1.10569 -0.00007 -0.00084 -0.00457 -0.00540 -1.11109 D38 0.62837 -0.00054 -0.00094 -0.01081 -0.01174 0.61663 D39 -3.06741 -0.00035 -0.00016 -0.00787 -0.00803 -3.07543 D40 1.63769 0.00023 0.00001 0.00134 0.00135 1.63903 D41 -2.91144 -0.00024 -0.00009 -0.00490 -0.00499 -2.91643 D42 -0.32403 -0.00005 0.00069 -0.00196 -0.00128 -0.32531 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.010320 0.001800 NO RMS Displacement 0.003431 0.001200 NO Predicted change in Energy=-3.515698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092532 -1.220030 -0.176568 2 6 0 -1.426121 -0.000315 0.411950 3 6 0 -1.093084 1.219433 -0.176800 4 6 0 1.092525 1.220034 -0.176562 5 6 0 1.426141 0.000306 0.411919 6 6 0 1.093087 -1.219437 -0.176830 7 1 0 -1.315627 -2.147678 0.344945 8 1 0 -1.609471 -0.000260 1.487796 9 1 0 1.609548 0.000235 1.487756 10 1 0 1.112592 -1.299716 -1.260994 11 1 0 1.316729 -2.147120 0.344384 12 1 0 -1.112195 -1.300625 -1.260704 13 1 0 -1.316721 2.147115 0.344417 14 1 0 -1.112627 1.299710 -1.260965 15 1 0 1.112153 1.300657 -1.260697 16 1 0 1.315656 2.147667 0.344963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394755 0.000000 3 C 2.439463 1.394749 0.000000 4 C 3.275422 2.859926 2.185609 0.000000 5 C 2.859939 2.852262 2.859957 1.394757 0.000000 6 C 2.185619 2.859953 3.275276 2.439471 1.394748 7 H 1.087326 2.151248 3.414554 4.172847 3.483620 8 H 2.127245 1.091358 2.127249 3.399998 3.220628 9 H 3.400038 3.220659 3.400207 2.127246 1.091358 10 H 2.458638 3.306395 3.519460 2.743271 2.141730 11 H 2.633520 3.483757 4.172830 3.414583 2.151271 12 H 1.087306 2.141758 2.743339 3.519926 3.306545 13 H 3.414580 2.151275 1.087325 2.633509 3.483768 14 H 2.743249 2.141725 1.087308 2.458653 3.306408 15 H 3.519920 3.306525 2.458556 1.087306 2.141762 16 H 4.172858 3.483627 2.633606 1.087326 2.151244 6 7 8 9 10 6 C 0.000000 7 H 2.633588 0.000000 8 H 3.400175 2.450276 0.000000 9 H 2.127246 3.804760 3.219019 0.000000 10 H 1.087307 3.032215 4.080938 3.080984 0.000000 11 H 1.087325 2.632357 3.805134 2.450342 1.826747 12 H 2.458585 1.826744 3.080987 4.080950 2.224787 13 H 4.172834 4.294793 2.450354 3.805177 4.512156 14 H 3.519464 3.808496 3.080984 4.080972 3.421786 15 H 2.743356 4.512562 4.080911 3.080988 2.600373 16 H 3.414556 5.037225 3.804737 2.450267 3.808515 11 12 13 14 15 11 H 0.000000 12 H 3.031919 0.000000 13 H 5.037411 3.808564 0.000000 14 H 4.512156 2.600336 1.826746 0.000000 15 H 3.808582 3.422629 3.031883 2.224780 0.000000 16 H 4.294787 4.512576 2.632377 3.032258 1.826741 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093002 -1.219611 0.176863 2 6 0 1.426124 0.000232 -0.411655 3 6 0 1.092620 1.219853 0.177095 4 6 0 -1.092989 1.219617 0.176857 5 6 0 -1.426138 -0.000238 -0.411625 6 6 0 -1.092617 -1.219854 0.177124 7 1 0 1.316452 -2.147173 -0.344651 8 1 0 1.609474 0.000357 -1.487501 9 1 0 -1.609545 -0.000379 -1.487461 10 1 0 -1.112092 -1.300140 1.261289 11 1 0 -1.315905 -2.147622 -0.344089 12 1 0 1.112695 -1.300198 1.260999 13 1 0 1.315903 2.147620 -0.344123 14 1 0 1.112132 1.300137 1.261259 15 1 0 -1.112648 1.300233 1.260992 16 1 0 -1.316475 2.147165 -0.344668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4436583 3.6035970 2.2956626 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5296640718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_reshaped_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543042594 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779300 0.000274973 0.000134037 2 6 0.000438699 -0.000001872 -0.000336702 3 6 -0.000778094 -0.000273436 0.000133307 4 6 0.000778724 -0.000274772 0.000132284 5 6 -0.000438177 0.000000792 -0.000336350 6 6 0.000778717 0.000274428 0.000132824 7 1 -0.000190593 0.000159474 -0.000086990 8 1 0.000080505 0.000000935 -0.000136776 9 1 -0.000081314 -0.000000824 -0.000136772 10 1 -0.000198994 0.000012988 0.000189679 11 1 0.000191137 0.000160692 -0.000085040 12 1 0.000199269 0.000014852 0.000189111 13 1 -0.000190802 -0.000160936 -0.000084744 14 1 0.000199231 -0.000012646 0.000189894 15 1 -0.000198531 -0.000015250 0.000189264 16 1 0.000189523 -0.000159400 -0.000087027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779300 RMS 0.000290086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554571 RMS 0.000175008 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.44D-05 DEPred=-3.52D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 8.4853D-01 1.0760D-01 Trust test= 1.26D+00 RLast= 3.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00667 0.01513 0.02238 0.02466 0.02803 Eigenvalues --- 0.04391 0.04526 0.05488 0.05568 0.06261 Eigenvalues --- 0.06443 0.06698 0.06934 0.07335 0.07934 Eigenvalues --- 0.07947 0.08075 0.08333 0.08363 0.08878 Eigenvalues --- 0.09099 0.10096 0.10535 0.14913 0.14936 Eigenvalues --- 0.16055 0.19381 0.21876 0.36437 0.36462 Eigenvalues --- 0.36698 0.36698 0.36698 0.36699 0.36737 Eigenvalues --- 0.36737 0.36737 0.37324 0.43885 0.46522 Eigenvalues --- 0.47914 0.48310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.73296002D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33952 -0.33952 Iteration 1 RMS(Cart)= 0.00320358 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63570 -0.00055 -0.00034 -0.00137 -0.00171 2.63399 R2 4.13022 0.00051 -0.00086 0.01076 0.00991 4.14013 R3 2.05475 -0.00014 0.00000 -0.00035 -0.00035 2.05440 R4 2.05471 -0.00019 0.00017 -0.00056 -0.00038 2.05433 R5 2.63569 -0.00055 -0.00034 -0.00136 -0.00171 2.63399 R6 2.06237 -0.00015 0.00020 -0.00037 -0.00017 2.06219 R7 4.13020 0.00051 -0.00086 0.01075 0.00989 4.14009 R8 2.05475 -0.00014 0.00000 -0.00035 -0.00035 2.05440 R9 2.05471 -0.00019 0.00017 -0.00056 -0.00039 2.05433 R10 2.63571 -0.00055 -0.00034 -0.00137 -0.00171 2.63400 R11 2.05471 -0.00019 0.00017 -0.00056 -0.00039 2.05432 R12 2.05475 -0.00014 0.00000 -0.00035 -0.00035 2.05440 R13 2.63569 -0.00055 -0.00034 -0.00136 -0.00171 2.63398 R14 2.06237 -0.00015 0.00020 -0.00037 -0.00018 2.06219 R15 2.05471 -0.00019 0.00017 -0.00056 -0.00039 2.05432 R16 2.05475 -0.00014 0.00000 -0.00035 -0.00035 2.05440 A1 1.81212 -0.00002 -0.00111 -0.00044 -0.00154 1.81058 A2 2.08820 -0.00009 -0.00009 -0.00040 -0.00049 2.08771 A3 2.07284 0.00006 0.00074 0.00031 0.00103 2.07387 A4 1.77774 0.00020 0.00137 0.00294 0.00431 1.78204 A5 1.58878 -0.00017 -0.00147 -0.00244 -0.00390 1.58488 A6 1.99466 0.00001 -0.00001 0.00003 0.00003 1.99469 A7 2.12887 0.00019 0.00085 0.00105 0.00190 2.13077 A8 2.04449 -0.00008 -0.00002 -0.00026 -0.00028 2.04421 A9 2.04451 -0.00008 -0.00002 -0.00026 -0.00029 2.04421 A10 1.81211 -0.00002 -0.00110 -0.00043 -0.00152 1.81058 A11 2.08825 -0.00009 -0.00009 -0.00043 -0.00052 2.08774 A12 2.07279 0.00006 0.00074 0.00032 0.00105 2.07384 A13 1.77766 0.00020 0.00137 0.00296 0.00433 1.78199 A14 1.58886 -0.00017 -0.00147 -0.00246 -0.00393 1.58493 A15 1.99466 0.00001 -0.00001 0.00003 0.00003 1.99469 A16 1.81213 -0.00002 -0.00110 -0.00044 -0.00154 1.81059 A17 1.58876 -0.00017 -0.00146 -0.00242 -0.00389 1.58487 A18 1.77777 0.00020 0.00136 0.00292 0.00428 1.78205 A19 2.07284 0.00006 0.00074 0.00030 0.00103 2.07387 A20 2.08819 -0.00009 -0.00009 -0.00040 -0.00048 2.08771 A21 1.99465 0.00001 -0.00001 0.00003 0.00003 1.99468 A22 2.12888 0.00019 0.00085 0.00104 0.00189 2.13077 A23 2.04449 -0.00008 -0.00001 -0.00026 -0.00028 2.04421 A24 2.04450 -0.00008 -0.00002 -0.00026 -0.00029 2.04422 A25 1.81211 -0.00002 -0.00110 -0.00043 -0.00153 1.81058 A26 1.58884 -0.00017 -0.00147 -0.00245 -0.00392 1.58491 A27 1.77766 0.00020 0.00137 0.00296 0.00434 1.78200 A28 2.07280 0.00006 0.00074 0.00032 0.00105 2.07385 A29 2.08825 -0.00009 -0.00009 -0.00042 -0.00051 2.08774 A30 1.99466 0.00001 -0.00001 0.00003 0.00003 1.99469 D1 1.11087 -0.00007 0.00187 0.00036 0.00224 1.11311 D2 -1.63924 -0.00012 -0.00042 -0.00108 -0.00150 -1.64074 D3 3.07529 0.00013 0.00275 0.00353 0.00629 3.08158 D4 0.32518 0.00008 0.00046 0.00209 0.00255 0.32773 D5 -0.61681 0.00012 0.00403 0.00342 0.00745 -0.60936 D6 2.91627 0.00007 0.00173 0.00198 0.00371 2.91998 D7 0.00026 0.00000 -0.00004 -0.00011 -0.00015 0.00010 D8 -2.09421 -0.00001 -0.00019 0.00035 0.00015 -2.09406 D9 2.18021 -0.00001 0.00000 0.00056 0.00056 2.18077 D10 -2.17968 0.00001 -0.00009 -0.00079 -0.00088 -2.18055 D11 2.00904 0.00000 -0.00024 -0.00033 -0.00057 2.00847 D12 0.00027 0.00000 -0.00004 -0.00012 -0.00016 0.00011 D13 2.09475 0.00001 0.00011 -0.00058 -0.00047 2.09428 D14 0.00028 0.00000 -0.00004 -0.00012 -0.00016 0.00012 D15 -2.00848 0.00000 0.00015 0.00009 0.00025 -2.00824 D16 -1.11112 0.00007 -0.00183 -0.00026 -0.00209 -1.11321 D17 -3.07546 -0.00013 -0.00272 -0.00345 -0.00617 -3.08163 D18 0.61662 -0.00012 -0.00399 -0.00333 -0.00732 0.60930 D19 1.63899 0.00012 0.00046 0.00119 0.00165 1.64064 D20 -0.32535 -0.00008 -0.00042 -0.00201 -0.00243 -0.32778 D21 -2.91646 -0.00007 -0.00169 -0.00188 -0.00358 -2.92003 D22 0.00028 0.00000 -0.00005 -0.00012 -0.00017 0.00011 D23 2.09477 0.00001 0.00010 -0.00059 -0.00048 2.09429 D24 -2.17966 0.00001 -0.00009 -0.00080 -0.00089 -2.18055 D25 2.18023 -0.00001 -0.00001 0.00054 0.00054 2.18077 D26 -2.00846 0.00000 0.00014 0.00007 0.00023 -2.00823 D27 0.00029 0.00000 -0.00005 -0.00013 -0.00018 0.00011 D28 -2.09418 -0.00001 -0.00020 0.00033 0.00013 -2.09406 D29 0.00031 0.00000 -0.00005 -0.00014 -0.00018 0.00012 D30 2.00906 0.00000 -0.00024 -0.00034 -0.00059 2.00847 D31 1.11084 -0.00007 0.00188 0.00038 0.00226 1.11310 D32 -1.63929 -0.00012 -0.00041 -0.00106 -0.00147 -1.64076 D33 -0.61682 0.00012 0.00403 0.00342 0.00745 -0.60937 D34 2.91624 0.00007 0.00174 0.00199 0.00372 2.91996 D35 3.07530 0.00013 0.00275 0.00353 0.00628 3.08159 D36 0.32518 0.00008 0.00046 0.00210 0.00256 0.32773 D37 -1.11109 0.00007 -0.00183 -0.00027 -0.00210 -1.11319 D38 0.61663 -0.00012 -0.00399 -0.00333 -0.00732 0.60931 D39 -3.07543 -0.00013 -0.00273 -0.00346 -0.00619 -3.08162 D40 1.63903 0.00012 0.00046 0.00117 0.00163 1.64066 D41 -2.91643 -0.00007 -0.00170 -0.00190 -0.00360 -2.92003 D42 -0.32531 -0.00008 -0.00043 -0.00203 -0.00246 -0.32777 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.013618 0.001800 NO RMS Displacement 0.003205 0.001200 NO Predicted change in Energy=-1.533584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095145 -1.219862 -0.176278 2 6 0 -1.426448 -0.000335 0.411776 3 6 0 -1.095705 1.219302 -0.176360 4 6 0 1.095135 1.219860 -0.176281 5 6 0 1.426467 0.000326 0.411746 6 6 0 1.095717 -1.219304 -0.176395 7 1 0 -1.322833 -2.146757 0.344202 8 1 0 -1.610491 -0.000341 1.487409 9 1 0 1.610547 0.000320 1.487373 10 1 0 1.111027 -1.299664 -1.260414 11 1 0 1.323882 -2.146149 0.343964 12 1 0 -1.110492 -1.300358 -1.260287 13 1 0 -1.323855 2.146142 0.344015 14 1 0 -1.111047 1.299674 -1.260378 15 1 0 1.110458 1.300375 -1.260289 16 1 0 1.322839 2.146747 0.344208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393848 0.000000 3 C 2.439163 1.393847 0.000000 4 C 3.278654 2.862354 2.190841 0.000000 5 C 2.862370 2.852916 2.862364 1.393851 0.000000 6 C 2.190862 2.862367 3.278586 2.439164 1.393844 7 H 1.087142 2.149984 3.413638 4.177510 3.489009 8 H 2.126186 1.091265 2.126185 3.402524 3.221827 9 H 3.402550 3.221840 3.402606 2.126188 1.091265 10 H 2.459454 3.305034 3.519947 2.742918 2.141401 11 H 2.642036 3.489045 4.177487 3.413649 2.149994 12 H 1.087102 2.141421 2.742955 3.520137 3.305093 13 H 3.413648 2.149995 1.087141 2.642010 3.489038 14 H 2.742915 2.141401 1.087102 2.459446 3.305039 15 H 3.520136 3.305078 2.459397 1.087102 2.141422 16 H 4.177512 3.488998 2.642064 1.087142 2.149982 6 7 8 9 10 6 C 0.000000 7 H 2.642078 0.000000 8 H 3.402598 2.448831 0.000000 9 H 2.126183 3.810709 3.221038 0.000000 10 H 1.087102 3.035792 4.079881 3.080554 0.000000 11 H 1.087141 2.646715 3.810840 2.448855 1.826438 12 H 2.459421 1.826435 3.080565 4.079884 2.221518 13 H 4.177485 4.292899 2.448857 3.810844 4.514024 14 H 3.519954 3.807547 3.080555 4.079893 3.419673 15 H 2.742959 4.514202 4.079862 3.080565 2.600039 16 H 3.413636 5.043190 3.810685 2.448826 3.807548 11 12 13 14 15 11 H 0.000000 12 H 3.035648 0.000000 13 H 5.043240 3.807581 0.000000 14 H 4.514032 2.600032 1.826437 0.000000 15 H 3.807586 3.420004 3.035620 2.221505 0.000000 16 H 4.292896 4.514204 2.646694 3.035792 1.826435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095532 -1.219515 0.176692 2 6 0 1.426452 0.000115 -0.411361 3 6 0 1.095326 1.219648 0.176774 4 6 0 -1.095515 1.219518 0.176695 5 6 0 -1.426464 -0.000120 -0.411332 6 6 0 -1.095330 -1.219646 0.176809 7 1 0 1.323512 -2.146339 -0.343788 8 1 0 1.610495 0.000167 -1.486995 9 1 0 -1.610543 -0.000184 -1.486959 10 1 0 -1.110614 -1.300011 1.260828 11 1 0 -1.323204 -2.146563 -0.343550 12 1 0 1.110904 -1.300007 1.260701 13 1 0 1.323183 2.146560 -0.343601 14 1 0 1.110642 1.300025 1.260792 15 1 0 -1.110863 1.300028 1.260703 16 1 0 -1.323510 2.146333 -0.343794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457912 3.5947056 2.2922285 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4728285706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_reshaped_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000034 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543062454 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607618 -0.000151109 -0.000102700 2 6 0.000199400 -0.000001887 0.000092499 3 6 -0.000604946 0.000153102 -0.000102936 4 6 0.000605565 0.000152012 -0.000103096 5 6 -0.000199656 -0.000000027 0.000092383 6 6 0.000607600 -0.000152154 -0.000103139 7 1 0.000068470 -0.000000353 0.000010630 8 1 -0.000063349 -0.000000136 -0.000084600 9 1 0.000063112 0.000000108 -0.000084386 10 1 -0.000066178 0.000040101 0.000087804 11 1 -0.000067309 -0.000000043 0.000011310 12 1 0.000065246 0.000041745 0.000088462 13 1 0.000066985 -0.000000027 0.000011231 14 1 0.000065651 -0.000040086 0.000087875 15 1 -0.000064487 -0.000041799 0.000088266 16 1 -0.000068485 0.000000556 0.000010398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607618 RMS 0.000193580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405626 RMS 0.000072982 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.99D-05 DEPred=-1.53D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 8.4853D-01 8.7502D-02 Trust test= 1.30D+00 RLast= 2.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00666 0.01514 0.01667 0.02463 0.02503 Eigenvalues --- 0.04370 0.04525 0.05476 0.05746 0.06269 Eigenvalues --- 0.06462 0.06703 0.06920 0.07034 0.07510 Eigenvalues --- 0.07929 0.08071 0.08322 0.08364 0.08660 Eigenvalues --- 0.08893 0.10092 0.12355 0.14935 0.14956 Eigenvalues --- 0.16028 0.19379 0.21914 0.36437 0.36495 Eigenvalues --- 0.36698 0.36698 0.36699 0.36737 0.36737 Eigenvalues --- 0.36737 0.36782 0.38611 0.43895 0.46522 Eigenvalues --- 0.48317 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.98068635D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45363 -0.49414 0.04051 Iteration 1 RMS(Cart)= 0.00215869 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63399 0.00008 -0.00074 0.00043 -0.00030 2.63369 R2 4.14013 0.00041 0.00460 0.00586 0.01045 4.15058 R3 2.05440 -0.00001 -0.00016 0.00012 -0.00004 2.05436 R4 2.05433 -0.00009 -0.00019 -0.00006 -0.00026 2.05407 R5 2.63399 0.00008 -0.00073 0.00044 -0.00029 2.63369 R6 2.06219 -0.00007 -0.00010 0.00000 -0.00011 2.06209 R7 4.14009 0.00040 0.00459 0.00584 0.01042 4.15051 R8 2.05440 -0.00001 -0.00016 0.00012 -0.00004 2.05436 R9 2.05433 -0.00009 -0.00020 -0.00006 -0.00026 2.05407 R10 2.63400 0.00008 -0.00074 0.00043 -0.00030 2.63370 R11 2.05432 -0.00009 -0.00020 -0.00006 -0.00026 2.05407 R12 2.05440 -0.00001 -0.00016 0.00012 -0.00004 2.05436 R13 2.63398 0.00008 -0.00073 0.00044 -0.00030 2.63369 R14 2.06219 -0.00007 -0.00010 0.00000 -0.00011 2.06209 R15 2.05432 -0.00009 -0.00020 -0.00006 -0.00026 2.05407 R16 2.05440 -0.00001 -0.00016 0.00012 -0.00004 2.05436 A1 1.81058 -0.00002 -0.00057 -0.00083 -0.00140 1.80918 A2 2.08771 0.00003 -0.00021 0.00057 0.00036 2.08807 A3 2.07387 -0.00001 0.00038 0.00024 0.00061 2.07448 A4 1.78204 -0.00003 0.00179 -0.00044 0.00135 1.78339 A5 1.58488 -0.00004 -0.00160 -0.00115 -0.00274 1.58214 A6 1.99469 0.00002 0.00001 0.00046 0.00048 1.99516 A7 2.13077 0.00006 0.00076 0.00079 0.00155 2.13232 A8 2.04421 -0.00002 -0.00012 0.00011 -0.00002 2.04419 A9 2.04421 -0.00002 -0.00013 0.00011 -0.00003 2.04419 A10 1.81058 -0.00002 -0.00056 -0.00083 -0.00139 1.80919 A11 2.08774 0.00003 -0.00022 0.00056 0.00033 2.08807 A12 2.07384 0.00000 0.00039 0.00025 0.00063 2.07448 A13 1.78199 -0.00003 0.00180 -0.00042 0.00138 1.78337 A14 1.58493 -0.00004 -0.00161 -0.00116 -0.00277 1.58216 A15 1.99469 0.00002 0.00002 0.00046 0.00047 1.99516 A16 1.81059 -0.00002 -0.00057 -0.00083 -0.00140 1.80919 A17 1.58487 -0.00004 -0.00159 -0.00114 -0.00273 1.58215 A18 1.78205 -0.00003 0.00178 -0.00045 0.00133 1.78338 A19 2.07387 -0.00001 0.00038 0.00023 0.00061 2.07448 A20 2.08771 0.00003 -0.00021 0.00057 0.00036 2.08807 A21 1.99468 0.00002 0.00002 0.00046 0.00048 1.99516 A22 2.13077 0.00006 0.00076 0.00079 0.00155 2.13232 A23 2.04421 -0.00002 -0.00012 0.00011 -0.00002 2.04419 A24 2.04422 -0.00002 -0.00013 0.00011 -0.00002 2.04419 A25 1.81058 -0.00002 -0.00056 -0.00084 -0.00140 1.80918 A26 1.58491 -0.00004 -0.00160 -0.00116 -0.00277 1.58215 A27 1.78200 -0.00003 0.00180 -0.00043 0.00138 1.78337 A28 2.07385 0.00000 0.00039 0.00025 0.00063 2.07448 A29 2.08774 0.00003 -0.00022 0.00056 0.00034 2.08807 A30 1.99469 0.00002 0.00001 0.00046 0.00047 1.99517 D1 1.11311 0.00000 0.00079 0.00134 0.00213 1.11523 D2 -1.64074 -0.00003 -0.00063 -0.00160 -0.00223 -1.64298 D3 3.08158 -0.00003 0.00252 0.00046 0.00299 3.08457 D4 0.32773 -0.00006 0.00110 -0.00247 -0.00137 0.32636 D5 -0.60936 0.00006 0.00290 0.00312 0.00602 -0.60334 D6 2.91998 0.00002 0.00148 0.00018 0.00166 2.92163 D7 0.00010 0.00000 -0.00006 -0.00004 -0.00010 0.00000 D8 -2.09406 0.00002 0.00009 0.00017 0.00026 -2.09381 D9 2.18077 0.00002 0.00025 0.00003 0.00028 2.18105 D10 -2.18055 -0.00002 -0.00039 -0.00011 -0.00050 -2.18105 D11 2.00847 0.00000 -0.00023 0.00010 -0.00014 2.00833 D12 0.00011 0.00000 -0.00007 -0.00004 -0.00011 0.00000 D13 2.09428 -0.00002 -0.00022 -0.00026 -0.00048 2.09381 D14 0.00012 0.00000 -0.00007 -0.00005 -0.00012 0.00000 D15 -2.00824 0.00000 0.00009 -0.00019 -0.00009 -2.00833 D16 -1.11321 0.00000 -0.00073 -0.00130 -0.00203 -1.11524 D17 -3.08163 0.00003 -0.00248 -0.00045 -0.00292 -3.08456 D18 0.60930 -0.00006 -0.00284 -0.00309 -0.00593 0.60337 D19 1.64064 0.00004 0.00069 0.00164 0.00233 1.64297 D20 -0.32778 0.00006 -0.00105 0.00249 0.00144 -0.32635 D21 -2.92003 -0.00002 -0.00142 -0.00015 -0.00157 -2.92160 D22 0.00011 0.00000 -0.00007 -0.00004 -0.00011 0.00000 D23 2.09429 -0.00002 -0.00023 -0.00026 -0.00049 2.09380 D24 -2.18055 -0.00002 -0.00039 -0.00012 -0.00051 -2.18106 D25 2.18077 0.00002 0.00024 0.00003 0.00027 2.18104 D26 -2.00823 0.00000 0.00009 -0.00019 -0.00010 -2.00833 D27 0.00011 0.00000 -0.00008 -0.00005 -0.00012 -0.00001 D28 -2.09406 0.00002 0.00008 0.00017 0.00024 -2.09381 D29 0.00012 0.00000 -0.00008 -0.00005 -0.00013 -0.00001 D30 2.00847 0.00000 -0.00024 0.00009 -0.00015 2.00832 D31 1.11310 0.00000 0.00080 0.00134 0.00214 1.11524 D32 -1.64076 -0.00003 -0.00062 -0.00159 -0.00221 -1.64297 D33 -0.60937 0.00006 0.00290 0.00311 0.00601 -0.60336 D34 2.91996 0.00002 0.00148 0.00018 0.00166 2.92162 D35 3.08159 -0.00003 0.00252 0.00047 0.00299 3.08458 D36 0.32773 -0.00006 0.00110 -0.00247 -0.00136 0.32637 D37 -1.11319 0.00000 -0.00073 -0.00130 -0.00204 -1.11523 D38 0.60931 -0.00006 -0.00285 -0.00310 -0.00595 0.60336 D39 -3.08162 0.00003 -0.00248 -0.00045 -0.00293 -3.08455 D40 1.64066 0.00003 0.00068 0.00163 0.00232 1.64298 D41 -2.92003 -0.00002 -0.00143 -0.00016 -0.00159 -2.92162 D42 -0.32777 0.00006 -0.00107 0.00249 0.00142 -0.32635 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.007974 0.001800 NO RMS Displacement 0.002160 0.001200 NO Predicted change in Energy=-5.403174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097904 -1.220232 -0.176197 2 6 0 -1.427283 -0.000349 0.411816 3 6 0 -1.098468 1.219700 -0.176178 4 6 0 1.097889 1.220229 -0.176206 5 6 0 1.427300 0.000339 0.411786 6 6 0 1.098490 -1.219701 -0.176217 7 1 0 -1.327053 -2.146978 0.343868 8 1 0 -1.612806 -0.000399 1.487138 9 1 0 1.612846 0.000379 1.487105 10 1 0 1.110837 -1.299920 -1.260150 11 1 0 1.328078 -2.146338 0.343848 12 1 0 -1.110222 -1.300457 -1.260129 13 1 0 -1.328039 2.146329 0.343909 14 1 0 -1.110851 1.299937 -1.260109 15 1 0 1.110196 1.300466 -1.260137 16 1 0 1.327044 2.146970 0.343866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393687 0.000000 3 C 2.439932 1.393691 0.000000 4 C 3.282889 2.865671 2.196357 0.000000 5 C 2.865690 2.854583 2.865667 1.393692 0.000000 6 C 2.196394 2.865681 3.282880 2.439930 1.393687 7 H 1.087122 2.150042 3.414267 4.181974 3.493143 8 H 2.125982 1.091209 2.125984 3.406540 3.224691 9 H 3.406557 3.224690 3.406534 2.125986 1.091209 10 H 2.461675 3.305512 3.522003 2.743401 2.141540 11 H 2.648303 3.493122 4.181957 3.414266 2.150043 12 H 1.086967 2.141544 2.743407 3.522003 3.305509 13 H 3.414265 2.150043 1.087122 2.648265 3.493104 14 H 2.743408 2.141543 1.086967 2.461652 3.305511 15 H 3.522009 3.305502 2.461643 1.086967 2.141544 16 H 4.181971 3.493123 2.648279 1.087122 2.150043 6 7 8 9 10 6 C 0.000000 7 H 2.648318 0.000000 8 H 3.406548 2.448780 0.000000 9 H 2.125982 3.815906 3.225652 0.000000 10 H 1.086967 3.038699 4.081002 3.080616 0.000000 11 H 1.087122 2.655131 3.815883 2.448780 1.826588 12 H 2.461664 1.826587 3.080620 4.081001 2.221059 13 H 4.181953 4.293307 2.448777 3.815862 4.516387 14 H 3.522014 3.807980 3.080617 4.080999 3.419818 15 H 2.743403 4.516402 4.080994 3.080620 2.600385 16 H 3.414264 5.047991 3.815885 2.448781 3.807973 11 12 13 14 15 11 H 0.000000 12 H 3.038678 0.000000 13 H 5.047964 3.807981 0.000000 14 H 4.516399 2.600395 1.826587 0.000000 15 H 3.807978 3.419803 3.038657 2.221047 0.000000 16 H 4.293308 4.516394 2.655082 3.038672 1.826586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098224 -1.219946 0.176676 2 6 0 1.427286 0.000023 -0.411337 3 6 0 1.098156 1.219987 0.176657 4 6 0 -1.098201 1.219946 0.176685 5 6 0 -1.427297 -0.000028 -0.411307 6 6 0 -1.098170 -1.219984 0.176696 7 1 0 1.327613 -2.146632 -0.343389 8 1 0 1.612810 0.000021 -1.486659 9 1 0 -1.612842 -0.000037 -1.486626 10 1 0 -1.110497 -1.300205 1.260629 11 1 0 -1.327518 -2.146680 -0.343369 12 1 0 1.110562 -1.300168 1.260608 13 1 0 1.327486 2.146675 -0.343430 14 1 0 1.110518 1.300227 1.260588 15 1 0 -1.110529 1.300180 1.260616 16 1 0 -1.327596 2.146628 -0.343387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440532 3.5845112 2.2874966 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3453623947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_reshaped_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543070277 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460837 -0.000053172 -0.000080574 2 6 0.000140979 -0.000001630 0.000078361 3 6 -0.000456435 0.000055059 -0.000080348 4 6 0.000456792 0.000054688 -0.000080685 5 6 -0.000141535 -0.000001615 0.000078079 6 6 0.000461096 -0.000053643 -0.000079979 7 1 0.000166339 0.000003951 0.000036446 8 1 -0.000073993 -0.000000200 -0.000052254 9 1 0.000074093 0.000000158 -0.000052157 10 1 -0.000009634 0.000040899 0.000031074 11 1 -0.000165450 0.000003779 0.000036290 12 1 0.000008800 0.000041367 0.000031366 13 1 0.000164840 -0.000003649 0.000036105 14 1 0.000008770 -0.000040964 0.000030891 15 1 -0.000008074 -0.000041221 0.000031099 16 1 -0.000165750 -0.000003807 0.000036284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461096 RMS 0.000149588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251768 RMS 0.000058105 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.82D-06 DEPred=-5.40D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7572D-02 Trust test= 1.45D+00 RLast= 2.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00665 0.01062 0.01516 0.02460 0.02483 Eigenvalues --- 0.04356 0.04528 0.05469 0.05948 0.06270 Eigenvalues --- 0.06474 0.06588 0.06701 0.06908 0.07484 Eigenvalues --- 0.07921 0.08069 0.08316 0.08364 0.08734 Eigenvalues --- 0.08900 0.10083 0.13522 0.14959 0.14979 Eigenvalues --- 0.16004 0.19374 0.22633 0.36437 0.36499 Eigenvalues --- 0.36698 0.36698 0.36699 0.36737 0.36737 Eigenvalues --- 0.36737 0.36805 0.38384 0.43905 0.46527 Eigenvalues --- 0.48323 0.50849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.23337254D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05799 -1.25965 0.13846 0.06320 Iteration 1 RMS(Cart)= 0.00176910 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 0.00000 0.00009 -0.00055 -0.00046 2.63322 R2 4.15058 0.00025 0.00922 0.00279 0.01201 4.16259 R3 2.05436 -0.00002 0.00003 -0.00015 -0.00012 2.05425 R4 2.05407 -0.00003 -0.00022 0.00005 -0.00018 2.05389 R5 2.63369 0.00001 0.00010 -0.00055 -0.00045 2.63324 R6 2.06209 -0.00004 -0.00011 0.00001 -0.00010 2.06199 R7 4.15051 0.00025 0.00919 0.00275 0.01194 4.16246 R8 2.05436 -0.00002 0.00003 -0.00015 -0.00012 2.05425 R9 2.05407 -0.00003 -0.00022 0.00005 -0.00018 2.05389 R10 2.63370 0.00001 0.00009 -0.00055 -0.00046 2.63324 R11 2.05407 -0.00003 -0.00022 0.00005 -0.00018 2.05389 R12 2.05436 -0.00002 0.00003 -0.00015 -0.00012 2.05425 R13 2.63369 0.00000 0.00009 -0.00055 -0.00046 2.63323 R14 2.06209 -0.00004 -0.00011 0.00001 -0.00010 2.06199 R15 2.05407 -0.00003 -0.00022 0.00004 -0.00018 2.05389 R16 2.05436 -0.00002 0.00003 -0.00015 -0.00012 2.05425 A1 1.80918 0.00000 -0.00097 -0.00055 -0.00151 1.80767 A2 2.08807 0.00005 0.00049 0.00015 0.00063 2.08871 A3 2.07448 -0.00002 0.00030 0.00041 0.00070 2.07519 A4 1.78339 -0.00012 0.00030 -0.00118 -0.00088 1.78251 A5 1.58214 0.00002 -0.00184 -0.00042 -0.00227 1.57987 A6 1.99516 0.00002 0.00050 0.00060 0.00109 1.99626 A7 2.13232 -0.00006 0.00110 -0.00010 0.00100 2.13332 A8 2.04419 0.00003 0.00003 0.00027 0.00030 2.04449 A9 2.04419 0.00003 0.00004 0.00027 0.00030 2.04449 A10 1.80919 0.00000 -0.00096 -0.00054 -0.00150 1.80770 A11 2.08807 0.00005 0.00047 0.00015 0.00061 2.08868 A12 2.07448 -0.00002 0.00032 0.00040 0.00072 2.07519 A13 1.78337 -0.00012 0.00033 -0.00117 -0.00084 1.78253 A14 1.58216 0.00002 -0.00186 -0.00042 -0.00228 1.57988 A15 1.99516 0.00002 0.00050 0.00060 0.00109 1.99625 A16 1.80919 0.00000 -0.00096 -0.00054 -0.00150 1.80769 A17 1.58215 0.00002 -0.00183 -0.00042 -0.00225 1.57990 A18 1.78338 -0.00012 0.00029 -0.00118 -0.00088 1.78250 A19 2.07448 -0.00002 0.00030 0.00041 0.00070 2.07518 A20 2.08807 0.00005 0.00049 0.00014 0.00063 2.08870 A21 1.99516 0.00002 0.00050 0.00060 0.00109 1.99625 A22 2.13232 -0.00006 0.00110 -0.00010 0.00100 2.13331 A23 2.04419 0.00003 0.00003 0.00027 0.00030 2.04449 A24 2.04419 0.00003 0.00004 0.00027 0.00030 2.04449 A25 1.80918 0.00000 -0.00097 -0.00055 -0.00151 1.80767 A26 1.58215 0.00002 -0.00186 -0.00043 -0.00229 1.57986 A27 1.78337 -0.00012 0.00033 -0.00117 -0.00085 1.78253 A28 2.07448 -0.00002 0.00032 0.00041 0.00072 2.07520 A29 2.08807 0.00005 0.00047 0.00015 0.00062 2.08869 A30 1.99517 0.00002 0.00050 0.00060 0.00109 1.99626 D1 1.11523 0.00003 0.00145 0.00122 0.00267 1.11790 D2 -1.64298 0.00002 -0.00198 -0.00015 -0.00213 -1.64511 D3 3.08457 -0.00009 0.00138 -0.00058 0.00080 3.08536 D4 0.32636 -0.00010 -0.00205 -0.00195 -0.00400 0.32236 D5 -0.60334 0.00002 0.00411 0.00191 0.00602 -0.59732 D6 2.92163 0.00001 0.00068 0.00055 0.00123 2.92286 D7 0.00000 0.00000 -0.00007 0.00000 -0.00007 -0.00008 D8 -2.09381 0.00002 0.00028 -0.00022 0.00006 -2.09375 D9 2.18105 0.00000 0.00019 -0.00060 -0.00041 2.18064 D10 -2.18105 0.00000 -0.00033 0.00060 0.00026 -2.18079 D11 2.00833 0.00001 0.00001 0.00038 0.00039 2.00872 D12 0.00000 0.00000 -0.00008 0.00000 -0.00008 -0.00008 D13 2.09381 -0.00002 -0.00043 0.00022 -0.00022 2.09359 D14 0.00000 0.00000 -0.00008 0.00000 -0.00008 -0.00008 D15 -2.00833 -0.00001 -0.00017 -0.00038 -0.00056 -2.00888 D16 -1.11524 -0.00003 -0.00138 -0.00122 -0.00260 -1.11784 D17 -3.08456 0.00009 -0.00134 0.00057 -0.00077 -3.08533 D18 0.60337 -0.00002 -0.00406 -0.00190 -0.00596 0.59741 D19 1.64297 -0.00002 0.00205 0.00015 0.00220 1.64517 D20 -0.32635 0.00010 0.00209 0.00193 0.00402 -0.32233 D21 -2.92160 -0.00001 -0.00063 -0.00054 -0.00117 -2.92277 D22 0.00000 0.00000 -0.00008 0.00000 -0.00008 -0.00008 D23 2.09380 -0.00002 -0.00044 0.00022 -0.00022 2.09358 D24 -2.18106 0.00000 -0.00034 0.00060 0.00026 -2.18080 D25 2.18104 0.00000 0.00018 -0.00060 -0.00042 2.18063 D26 -2.00833 -0.00001 -0.00018 -0.00038 -0.00056 -2.00889 D27 -0.00001 0.00000 -0.00008 0.00000 -0.00008 -0.00009 D28 -2.09381 0.00002 0.00027 -0.00022 0.00005 -2.09376 D29 -0.00001 0.00000 -0.00009 0.00000 -0.00009 -0.00010 D30 2.00832 0.00001 0.00001 0.00038 0.00039 2.00871 D31 1.11524 0.00003 0.00146 0.00122 0.00268 1.11792 D32 -1.64297 0.00002 -0.00197 -0.00014 -0.00211 -1.64508 D33 -0.60336 0.00002 0.00411 0.00190 0.00601 -0.59735 D34 2.92162 0.00001 0.00068 0.00054 0.00122 2.92284 D35 3.08458 -0.00009 0.00138 -0.00057 0.00081 3.08539 D36 0.32637 -0.00010 -0.00204 -0.00194 -0.00398 0.32239 D37 -1.11523 -0.00003 -0.00139 -0.00121 -0.00260 -1.11783 D38 0.60336 -0.00002 -0.00407 -0.00191 -0.00598 0.59738 D39 -3.08455 0.00009 -0.00134 0.00058 -0.00076 -3.08532 D40 1.64298 -0.00002 0.00204 0.00015 0.00219 1.64517 D41 -2.92162 -0.00001 -0.00064 -0.00055 -0.00119 -2.92281 D42 -0.32635 0.00010 0.00208 0.00194 0.00403 -0.32232 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006017 0.001800 NO RMS Displacement 0.001770 0.001200 NO Predicted change in Energy=-3.378157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101076 -1.220345 -0.176341 2 6 0 -1.428357 -0.000357 0.412044 3 6 0 -1.101632 1.219836 -0.176251 4 6 0 1.101046 1.220341 -0.176354 5 6 0 1.428373 0.000347 0.412014 6 6 0 1.101674 -1.219836 -0.176295 7 1 0 -1.329305 -2.147151 0.343890 8 1 0 -1.615261 -0.000439 1.487074 9 1 0 1.615290 0.000418 1.487041 10 1 0 1.111564 -1.299746 -1.260180 11 1 0 1.330325 -2.146492 0.344020 12 1 0 -1.110897 -1.300168 -1.260235 13 1 0 -1.330269 2.146483 0.344086 14 1 0 -1.111570 1.299768 -1.260135 15 1 0 1.110875 1.300174 -1.260247 16 1 0 1.329277 2.147144 0.343882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393442 0.000000 3 C 2.440180 1.393453 0.000000 4 C 3.287292 2.869528 2.202678 0.000000 5 C 2.869558 2.856730 2.869518 1.393451 0.000000 6 C 2.202750 2.869551 3.287332 2.440177 1.393444 7 H 1.087060 2.150158 3.414525 4.185362 3.495880 8 H 2.125913 1.091156 2.125919 3.411102 3.227919 9 H 3.411121 3.227910 3.411038 2.125921 1.091156 10 H 2.465114 3.306954 3.524405 2.743287 2.141691 11 H 2.653345 3.495833 4.185363 3.414516 2.150152 12 H 1.086873 2.141683 2.743269 3.524267 3.306909 13 H 3.414513 2.150154 1.087061 2.653279 3.495800 14 H 2.743298 2.141696 1.086873 2.465068 3.306946 15 H 3.524286 3.306907 2.465094 1.086874 2.141684 16 H 4.185359 3.495848 2.653254 1.087060 2.150163 6 7 8 9 10 6 C 0.000000 7 H 2.653330 0.000000 8 H 3.411079 2.448880 0.000000 9 H 2.125913 3.819619 3.230551 0.000000 10 H 1.086873 3.041213 4.083035 3.080810 0.000000 11 H 1.087060 2.659630 3.819502 2.448863 1.827100 12 H 2.465127 1.827101 3.080809 4.083032 2.222461 13 H 4.185361 4.293634 2.448859 3.819457 4.518043 14 H 3.524424 3.808091 3.080811 4.083020 3.420496 15 H 2.743262 4.517940 4.083036 3.080809 2.599920 16 H 3.414520 5.050647 3.819595 2.448887 3.808079 11 12 13 14 15 11 H 0.000000 12 H 3.041293 0.000000 13 H 5.050583 3.808067 0.000000 14 H 4.518061 2.599936 1.827097 0.000000 15 H 3.808062 3.420242 3.041268 2.222446 0.000000 16 H 4.293637 4.517921 2.659546 3.041160 1.827098 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101332 -1.220116 0.176822 2 6 0 1.428361 -0.000061 -0.411564 3 6 0 1.101385 1.220064 0.176731 4 6 0 -1.101293 1.220116 0.176834 5 6 0 -1.428369 0.000055 -0.411533 6 6 0 -1.101418 -1.220061 0.176775 7 1 0 1.329751 -2.146875 -0.343410 8 1 0 1.615265 -0.000104 -1.486593 9 1 0 -1.615286 0.000088 -1.486560 10 1 0 -1.111292 -1.299972 1.260661 11 1 0 -1.329879 -2.146764 -0.343540 12 1 0 1.111169 -1.299938 1.260715 13 1 0 1.329831 2.146759 -0.343606 14 1 0 1.111307 1.299998 1.260615 15 1 0 -1.111139 1.299947 1.260727 16 1 0 -1.329714 2.146873 -0.343401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4431992 3.5728205 2.2826479 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2124860549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_reshaped_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543076085 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235227 -0.000017912 -0.000030310 2 6 0.000095811 -0.000002182 0.000030743 3 6 -0.000226870 0.000020584 -0.000030718 4 6 0.000226811 0.000020937 -0.000030932 5 6 -0.000096209 -0.000003326 0.000030527 6 6 0.000235446 -0.000017846 -0.000029446 7 1 0.000150854 -0.000006622 0.000017530 8 1 -0.000030198 -0.000000273 -0.000021790 9 1 0.000030491 0.000000219 -0.000021793 10 1 0.000015300 0.000020938 0.000008734 11 1 -0.000150720 -0.000006952 0.000016916 12 1 -0.000015597 0.000020402 0.000008966 13 1 0.000150018 0.000006899 0.000016564 14 1 -0.000016742 -0.000021062 0.000008678 15 1 0.000016734 -0.000020245 0.000008964 16 1 -0.000149903 0.000006442 0.000017368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235446 RMS 0.000083771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116671 RMS 0.000042930 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.81D-06 DEPred=-3.38D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 8.4853D-01 7.3216D-02 Trust test= 1.72D+00 RLast= 2.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.00829 0.01518 0.02393 0.02456 Eigenvalues --- 0.04347 0.04536 0.04880 0.05467 0.06265 Eigenvalues --- 0.06483 0.06696 0.06895 0.06922 0.07462 Eigenvalues --- 0.07920 0.08068 0.08312 0.08362 0.08901 Eigenvalues --- 0.09019 0.10069 0.12151 0.14983 0.15002 Eigenvalues --- 0.15979 0.19363 0.21995 0.36437 0.36481 Eigenvalues --- 0.36698 0.36698 0.36699 0.36737 0.36737 Eigenvalues --- 0.36737 0.36778 0.38035 0.43917 0.46531 Eigenvalues --- 0.48329 0.51084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.41091246D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.34049 -2.10966 0.62834 0.20405 -0.06322 Iteration 1 RMS(Cart)= 0.00106284 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63322 0.00000 -0.00021 -0.00009 -0.00030 2.63293 R2 4.16259 0.00007 0.00651 0.00042 0.00693 4.16952 R3 2.05425 -0.00002 -0.00008 -0.00007 -0.00015 2.05410 R4 2.05389 -0.00001 0.00004 -0.00016 -0.00011 2.05378 R5 2.63324 0.00000 -0.00020 -0.00008 -0.00028 2.63297 R6 2.06199 -0.00002 0.00001 -0.00011 -0.00010 2.06188 R7 4.16246 0.00006 0.00644 0.00032 0.00677 4.16922 R8 2.05425 -0.00002 -0.00008 -0.00007 -0.00015 2.05410 R9 2.05389 -0.00001 0.00004 -0.00016 -0.00011 2.05378 R10 2.63324 0.00000 -0.00020 -0.00008 -0.00028 2.63296 R11 2.05389 -0.00001 0.00005 -0.00016 -0.00011 2.05378 R12 2.05425 -0.00002 -0.00008 -0.00007 -0.00015 2.05410 R13 2.63323 0.00000 -0.00021 -0.00009 -0.00030 2.63293 R14 2.06199 -0.00002 0.00001 -0.00011 -0.00010 2.06188 R15 2.05389 -0.00001 0.00004 -0.00016 -0.00011 2.05378 R16 2.05425 -0.00002 -0.00008 -0.00007 -0.00015 2.05410 A1 1.80767 -0.00001 -0.00094 -0.00022 -0.00116 1.80650 A2 2.08871 0.00006 0.00063 0.00031 0.00094 2.08964 A3 2.07519 -0.00002 0.00047 -0.00001 0.00045 2.07564 A4 1.78251 -0.00012 -0.00256 -0.00029 -0.00286 1.77965 A5 1.57987 0.00005 -0.00065 0.00016 -0.00049 1.57938 A6 1.99626 0.00001 0.00109 -0.00012 0.00097 1.99722 A7 2.13332 -0.00004 0.00004 0.00029 0.00032 2.13364 A8 2.04449 0.00002 0.00046 -0.00020 0.00026 2.04476 A9 2.04449 0.00002 0.00046 -0.00020 0.00026 2.04475 A10 1.80770 -0.00001 -0.00093 -0.00021 -0.00114 1.80656 A11 2.08868 0.00006 0.00062 0.00031 0.00093 2.08961 A12 2.07519 -0.00002 0.00046 -0.00003 0.00044 2.07563 A13 1.78253 -0.00012 -0.00254 -0.00030 -0.00284 1.77969 A14 1.57988 0.00005 -0.00065 0.00018 -0.00047 1.57941 A15 1.99625 0.00001 0.00109 -0.00013 0.00095 1.99720 A16 1.80769 -0.00001 -0.00093 -0.00021 -0.00113 1.80656 A17 1.57990 0.00005 -0.00064 0.00017 -0.00047 1.57944 A18 1.78250 -0.00012 -0.00256 -0.00029 -0.00285 1.77965 A19 2.07518 -0.00002 0.00046 -0.00002 0.00044 2.07562 A20 2.08870 0.00006 0.00062 0.00031 0.00092 2.08962 A21 1.99625 0.00001 0.00109 -0.00013 0.00096 1.99721 A22 2.13331 -0.00004 0.00004 0.00029 0.00033 2.13364 A23 2.04449 0.00002 0.00046 -0.00020 0.00026 2.04475 A24 2.04449 0.00002 0.00046 -0.00020 0.00026 2.04475 A25 1.80767 -0.00001 -0.00094 -0.00022 -0.00117 1.80650 A26 1.57986 0.00005 -0.00066 0.00016 -0.00050 1.57936 A27 1.78253 -0.00012 -0.00255 -0.00030 -0.00285 1.77968 A28 2.07520 -0.00002 0.00047 -0.00002 0.00045 2.07565 A29 2.08869 0.00006 0.00063 0.00032 0.00094 2.08963 A30 1.99626 0.00001 0.00109 -0.00012 0.00096 1.99722 D1 1.11790 0.00005 0.00197 0.00028 0.00225 1.12015 D2 -1.64511 0.00005 -0.00100 0.00066 -0.00034 -1.64545 D3 3.08536 -0.00008 -0.00160 -0.00009 -0.00170 3.08367 D4 0.32236 -0.00008 -0.00458 0.00029 -0.00429 0.31807 D5 -0.59732 0.00001 0.00315 0.00023 0.00338 -0.59394 D6 2.92286 0.00001 0.00017 0.00061 0.00079 2.92365 D7 -0.00008 0.00000 -0.00001 0.00002 0.00001 -0.00006 D8 -2.09375 0.00001 -0.00018 0.00003 -0.00014 -2.09389 D9 2.18064 0.00001 -0.00085 0.00015 -0.00070 2.17993 D10 -2.18079 -0.00001 0.00084 -0.00010 0.00073 -2.18006 D11 2.00872 0.00000 0.00067 -0.00010 0.00058 2.00930 D12 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D13 2.09359 -0.00001 0.00016 0.00002 0.00017 2.09376 D14 -0.00008 0.00000 -0.00001 0.00002 0.00002 -0.00007 D15 -2.00888 0.00000 -0.00068 0.00014 -0.00054 -2.00943 D16 -1.11784 -0.00005 -0.00197 -0.00031 -0.00228 -1.12012 D17 -3.08533 0.00008 0.00157 0.00006 0.00164 -3.08370 D18 0.59741 -0.00001 -0.00314 -0.00023 -0.00337 0.59404 D19 1.64517 -0.00005 0.00100 -0.00069 0.00031 1.64548 D20 -0.32233 0.00008 0.00455 -0.00032 0.00423 -0.31810 D21 -2.92277 -0.00001 -0.00017 -0.00061 -0.00078 -2.92355 D22 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00007 D23 2.09358 -0.00001 0.00016 0.00002 0.00018 2.09376 D24 -2.18080 -0.00001 0.00084 -0.00010 0.00074 -2.18006 D25 2.18063 0.00001 -0.00084 0.00015 -0.00069 2.17993 D26 -2.00889 0.00000 -0.00068 0.00015 -0.00053 -2.00943 D27 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D28 -2.09376 0.00001 -0.00017 0.00003 -0.00014 -2.09390 D29 -0.00010 0.00000 0.00000 0.00003 0.00002 -0.00007 D30 2.00871 0.00000 0.00067 -0.00009 0.00058 2.00929 D31 1.11792 0.00005 0.00198 0.00029 0.00227 1.12019 D32 -1.64508 0.00005 -0.00100 0.00066 -0.00033 -1.64541 D33 -0.59735 0.00001 0.00314 0.00021 0.00335 -0.59400 D34 2.92284 0.00001 0.00016 0.00059 0.00075 2.92359 D35 3.08539 -0.00008 -0.00159 -0.00007 -0.00166 3.08373 D36 0.32239 -0.00008 -0.00456 0.00031 -0.00426 0.31813 D37 -1.11783 -0.00005 -0.00197 -0.00030 -0.00226 -1.12010 D38 0.59738 -0.00001 -0.00316 -0.00024 -0.00340 0.59397 D39 -3.08532 0.00008 0.00159 0.00008 0.00168 -3.08364 D40 1.64517 -0.00005 0.00101 -0.00068 0.00033 1.64550 D41 -2.92281 -0.00001 -0.00018 -0.00062 -0.00081 -2.92361 D42 -0.32232 0.00008 0.00457 -0.00030 0.00428 -0.31804 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003464 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-1.055442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102910 -1.220321 -0.176629 2 6 0 -1.428575 -0.000354 0.412323 3 6 0 -1.103422 1.219810 -0.176554 4 6 0 1.102836 1.220318 -0.176640 5 6 0 1.428591 0.000342 0.412291 6 6 0 1.103506 -1.219812 -0.176598 7 1 0 -1.328082 -2.147448 0.344196 8 1 0 -1.615292 -0.000428 1.487329 9 1 0 1.615323 0.000408 1.487294 10 1 0 1.112846 -1.299458 -1.260448 11 1 0 1.329118 -2.146799 0.344289 12 1 0 -1.112201 -1.299898 -1.260485 13 1 0 -1.329026 2.146789 0.344350 14 1 0 -1.112842 1.299475 -1.260402 15 1 0 1.112166 1.299909 -1.260495 16 1 0 1.328018 2.147441 0.344190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393285 0.000000 3 C 2.440131 1.393306 0.000000 4 C 3.289685 2.871404 2.206258 0.000000 5 C 2.871470 2.857166 2.871398 1.393304 0.000000 6 C 2.206416 2.871470 3.289724 2.440130 1.393286 7 H 1.086981 2.150524 3.414686 4.185986 3.495266 8 H 2.125896 1.091101 2.125911 3.412804 3.228146 9 H 3.412860 3.228139 3.412756 2.125912 1.091101 10 H 2.467894 3.308271 3.526100 2.742992 2.141782 11 H 2.654143 3.495243 4.185998 3.414680 2.150519 12 H 1.086813 2.141774 2.742975 3.525989 3.308236 13 H 3.414671 2.150524 1.086982 2.654003 3.495183 14 H 2.742996 2.141787 1.086813 2.467800 3.308251 15 H 3.526029 3.308227 2.467827 1.086813 2.141777 16 H 4.185986 3.495207 2.653973 1.086981 2.150531 6 7 8 9 10 6 C 0.000000 7 H 2.654120 0.000000 8 H 3.412831 2.449274 0.000000 9 H 2.125895 3.818847 3.230615 0.000000 10 H 1.086812 3.041726 4.084176 3.080945 0.000000 11 H 1.086981 2.657200 3.818769 2.449259 1.827551 12 H 2.467911 1.827552 3.080943 4.084174 2.225047 13 H 4.186001 4.294238 2.449263 3.818700 4.518267 14 H 3.526136 3.808194 3.080946 4.084152 3.421715 15 H 2.742973 4.518198 4.084169 3.080944 2.599367 16 H 3.414676 5.049845 3.818793 2.449282 3.808184 11 12 13 14 15 11 H 0.000000 12 H 3.041805 0.000000 13 H 5.049814 3.808171 0.000000 14 H 4.518296 2.599373 1.827541 0.000000 15 H 3.808175 3.421521 3.041735 2.225008 0.000000 16 H 4.294239 4.518163 2.657044 3.041638 1.827543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103156 -1.220099 0.177042 2 6 0 1.428579 -0.000068 -0.411911 3 6 0 1.103184 1.220031 0.176966 4 6 0 -1.103074 1.220101 0.177053 5 6 0 -1.428587 0.000061 -0.411878 6 6 0 -1.103260 -1.220029 0.177011 7 1 0 1.328512 -2.147182 -0.343784 8 1 0 1.615296 -0.000105 -1.486917 9 1 0 -1.615319 0.000090 -1.486882 10 1 0 -1.112584 -1.299676 1.260860 11 1 0 -1.328688 -2.147060 -0.343877 12 1 0 1.112463 -1.299676 1.260897 13 1 0 1.328604 2.147055 -0.343938 14 1 0 1.112588 1.299698 1.260814 15 1 0 -1.112419 1.299691 1.260907 16 1 0 -1.328440 2.147179 -0.343777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426122 3.5672535 2.2805400 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1511596609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_reshaped_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078724 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031579 0.000023733 0.000025865 2 6 0.000007217 -0.000006114 -0.000029708 3 6 -0.000013803 -0.000018103 0.000023121 4 6 0.000013527 -0.000017345 0.000023506 5 6 -0.000007206 -0.000007170 -0.000029750 6 6 0.000031645 0.000024438 0.000025942 7 1 0.000018286 -0.000003801 -0.000004791 8 1 0.000021224 -0.000000098 0.000014547 9 1 -0.000021064 0.000000232 0.000014513 10 1 0.000005827 -0.000004423 -0.000011926 11 1 -0.000018792 -0.000003982 -0.000005126 12 1 -0.000005577 -0.000004986 -0.000011808 13 1 0.000017733 0.000004194 -0.000005320 14 1 -0.000008740 0.000004417 -0.000012178 15 1 0.000008304 0.000005085 -0.000011999 16 1 -0.000017001 0.000003923 -0.000004887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031645 RMS 0.000015941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021230 RMS 0.000010291 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.64D-06 DEPred=-1.06D-06 R= 2.50D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1757D-02 Trust test= 2.50D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.00858 0.01521 0.02388 0.02455 Eigenvalues --- 0.03588 0.04346 0.04546 0.05470 0.06257 Eigenvalues --- 0.06483 0.06688 0.06885 0.06969 0.07373 Eigenvalues --- 0.07926 0.08070 0.08312 0.08359 0.08895 Eigenvalues --- 0.08898 0.09575 0.10055 0.14996 0.15013 Eigenvalues --- 0.15960 0.19352 0.22063 0.36437 0.36496 Eigenvalues --- 0.36698 0.36698 0.36699 0.36737 0.36737 Eigenvalues --- 0.36737 0.36770 0.39528 0.43921 0.46533 Eigenvalues --- 0.48335 0.51396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18499728D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34550 -0.62308 0.34180 -0.01543 -0.04879 Iteration 1 RMS(Cart)= 0.00032181 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00002 -0.00008 0.00000 -0.00008 2.63285 R2 4.16952 0.00000 0.00021 0.00030 0.00052 4.17004 R3 2.05410 0.00000 -0.00004 0.00002 -0.00002 2.05407 R4 2.05378 0.00001 -0.00003 0.00006 0.00003 2.05381 R5 2.63297 -0.00001 -0.00007 0.00002 -0.00005 2.63291 R6 2.06188 0.00001 -0.00002 0.00005 0.00003 2.06191 R7 4.16922 -0.00001 0.00017 0.00015 0.00033 4.16955 R8 2.05410 0.00000 -0.00004 0.00002 -0.00002 2.05408 R9 2.05378 0.00001 -0.00003 0.00006 0.00003 2.05381 R10 2.63296 -0.00001 -0.00007 0.00002 -0.00005 2.63291 R11 2.05378 0.00001 -0.00003 0.00006 0.00003 2.05381 R12 2.05410 0.00000 -0.00004 0.00002 -0.00002 2.05408 R13 2.63293 -0.00002 -0.00008 0.00000 -0.00008 2.63285 R14 2.06188 0.00001 -0.00002 0.00005 0.00003 2.06191 R15 2.05378 0.00001 -0.00003 0.00006 0.00003 2.05381 R16 2.05410 0.00000 -0.00004 0.00002 -0.00002 2.05407 A1 1.80650 -0.00001 -0.00015 -0.00005 -0.00020 1.80630 A2 2.08964 0.00001 0.00015 0.00000 0.00015 2.08979 A3 2.07564 0.00000 0.00005 0.00004 0.00009 2.07573 A4 1.77965 -0.00002 -0.00045 -0.00003 -0.00048 1.77918 A5 1.57938 0.00002 0.00009 0.00008 0.00018 1.57955 A6 1.99722 -0.00001 0.00006 -0.00003 0.00003 1.99725 A7 2.13364 0.00001 0.00003 -0.00001 0.00002 2.13366 A8 2.04476 0.00000 -0.00001 -0.00003 -0.00004 2.04471 A9 2.04475 0.00000 -0.00001 -0.00003 -0.00004 2.04471 A10 1.80656 -0.00001 -0.00014 -0.00003 -0.00017 1.80639 A11 2.08961 0.00001 0.00015 0.00000 0.00014 2.08975 A12 2.07563 0.00000 0.00004 0.00002 0.00007 2.07570 A13 1.77969 -0.00002 -0.00045 -0.00004 -0.00049 1.77920 A14 1.57941 0.00002 0.00010 0.00012 0.00022 1.57963 A15 1.99720 -0.00001 0.00006 -0.00004 0.00002 1.99723 A16 1.80656 -0.00001 -0.00014 -0.00003 -0.00017 1.80639 A17 1.57944 0.00002 0.00010 0.00011 0.00021 1.57964 A18 1.77965 -0.00002 -0.00044 -0.00003 -0.00047 1.77918 A19 2.07562 0.00000 0.00005 0.00002 0.00007 2.07569 A20 2.08962 0.00001 0.00014 -0.00001 0.00014 2.08976 A21 1.99721 -0.00001 0.00006 -0.00004 0.00002 1.99723 A22 2.13364 0.00001 0.00003 -0.00001 0.00002 2.13366 A23 2.04475 0.00000 -0.00001 -0.00003 -0.00004 2.04471 A24 2.04475 0.00000 -0.00001 -0.00003 -0.00004 2.04471 A25 1.80650 -0.00001 -0.00015 -0.00005 -0.00020 1.80630 A26 1.57936 0.00002 0.00009 0.00009 0.00018 1.57954 A27 1.77968 -0.00002 -0.00045 -0.00004 -0.00049 1.77919 A28 2.07565 0.00000 0.00005 0.00003 0.00008 2.07573 A29 2.08963 0.00001 0.00015 0.00000 0.00015 2.08978 A30 1.99722 0.00000 0.00006 -0.00003 0.00003 1.99725 D1 1.12015 0.00002 0.00028 0.00008 0.00036 1.12051 D2 -1.64545 0.00002 0.00026 0.00032 0.00057 -1.64488 D3 3.08367 -0.00001 -0.00031 0.00000 -0.00031 3.08336 D4 0.31807 0.00000 -0.00034 0.00024 -0.00010 0.31797 D5 -0.59394 0.00000 0.00025 0.00000 0.00025 -0.59369 D6 2.92365 0.00001 0.00022 0.00024 0.00046 2.92410 D7 -0.00006 0.00000 0.00001 0.00001 0.00003 -0.00003 D8 -2.09389 0.00000 -0.00004 -0.00004 -0.00008 -2.09397 D9 2.17993 0.00000 -0.00008 -0.00002 -0.00010 2.17983 D10 -2.18006 0.00000 0.00011 0.00005 0.00016 -2.17990 D11 2.00930 0.00000 0.00005 0.00000 0.00005 2.00935 D12 -0.00006 0.00000 0.00001 0.00001 0.00003 -0.00004 D13 2.09376 0.00000 0.00007 0.00007 0.00013 2.09390 D14 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 D15 -2.00943 0.00000 -0.00003 0.00003 0.00001 -2.00942 D16 -1.12012 -0.00002 -0.00030 -0.00011 -0.00041 -1.12052 D17 -3.08370 0.00001 0.00029 -0.00004 0.00025 -3.08344 D18 0.59404 0.00000 -0.00025 0.00002 -0.00023 0.59381 D19 1.64548 -0.00002 -0.00027 -0.00034 -0.00062 1.64487 D20 -0.31810 0.00000 0.00032 -0.00027 0.00004 -0.31805 D21 -2.92355 0.00000 -0.00022 -0.00022 -0.00044 -2.92398 D22 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 D23 2.09376 0.00000 0.00007 0.00007 0.00014 2.09390 D24 -2.18006 0.00000 0.00011 0.00005 0.00016 -2.17991 D25 2.17993 0.00000 -0.00008 -0.00002 -0.00010 2.17983 D26 -2.00943 0.00000 -0.00002 0.00003 0.00001 -2.00942 D27 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 D28 -2.09390 0.00000 -0.00004 -0.00004 -0.00008 -2.09397 D29 -0.00007 0.00000 0.00002 0.00002 0.00003 -0.00004 D30 2.00929 0.00000 0.00005 0.00000 0.00005 2.00934 D31 1.12019 0.00002 0.00029 0.00009 0.00038 1.12056 D32 -1.64541 0.00002 0.00026 0.00033 0.00058 -1.64483 D33 -0.59400 0.00000 0.00024 -0.00003 0.00021 -0.59379 D34 2.92359 0.00000 0.00021 0.00021 0.00041 2.92400 D35 3.08373 -0.00001 -0.00030 0.00003 -0.00027 3.08346 D36 0.31813 0.00000 -0.00033 0.00027 -0.00006 0.31807 D37 -1.12010 -0.00002 -0.00029 -0.00009 -0.00039 -1.12048 D38 0.59397 0.00000 -0.00025 -0.00001 -0.00026 0.59371 D39 -3.08364 0.00001 0.00030 -0.00001 0.00029 -3.08334 D40 1.64550 -0.00002 -0.00026 -0.00033 -0.00059 1.64490 D41 -2.92361 -0.00001 -0.00023 -0.00025 -0.00047 -2.92409 D42 -0.31804 0.00000 0.00033 -0.00024 0.00009 -0.31796 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-6.149205D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2064 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2063 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5051 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7276 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9255 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9667 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4916 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4325 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2485 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1559 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1555 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5083 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7257 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.925 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9685 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.4934 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4314 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5081 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.495 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9665 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9242 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7266 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4316 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2484 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1557 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1557 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.505 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4906 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9682 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9261 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7269 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4324 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1799 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2772 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.681 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2239 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0302 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5127 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0035 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9711 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.901 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9081 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0036 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9638 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0038 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1317 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.178 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6828 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.036 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2792 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2256 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5068 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0037 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9636 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.9084 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.9009 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1317 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0037 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9715 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0041 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1239 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1819 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2751 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0337 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5093 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6845 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2275 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1769 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0322 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6795 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2801 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5108 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102910 -1.220321 -0.176629 2 6 0 -1.428575 -0.000354 0.412323 3 6 0 -1.103422 1.219810 -0.176554 4 6 0 1.102836 1.220318 -0.176640 5 6 0 1.428591 0.000342 0.412291 6 6 0 1.103506 -1.219812 -0.176598 7 1 0 -1.328082 -2.147448 0.344196 8 1 0 -1.615292 -0.000428 1.487329 9 1 0 1.615323 0.000408 1.487294 10 1 0 1.112846 -1.299458 -1.260448 11 1 0 1.329118 -2.146799 0.344289 12 1 0 -1.112201 -1.299898 -1.260485 13 1 0 -1.329026 2.146789 0.344350 14 1 0 -1.112842 1.299475 -1.260402 15 1 0 1.112166 1.299909 -1.260495 16 1 0 1.328018 2.147441 0.344190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393285 0.000000 3 C 2.440131 1.393306 0.000000 4 C 3.289685 2.871404 2.206258 0.000000 5 C 2.871470 2.857166 2.871398 1.393304 0.000000 6 C 2.206416 2.871470 3.289724 2.440130 1.393286 7 H 1.086981 2.150524 3.414686 4.185986 3.495266 8 H 2.125896 1.091101 2.125911 3.412804 3.228146 9 H 3.412860 3.228139 3.412756 2.125912 1.091101 10 H 2.467894 3.308271 3.526100 2.742992 2.141782 11 H 2.654143 3.495243 4.185998 3.414680 2.150519 12 H 1.086813 2.141774 2.742975 3.525989 3.308236 13 H 3.414671 2.150524 1.086982 2.654003 3.495183 14 H 2.742996 2.141787 1.086813 2.467800 3.308251 15 H 3.526029 3.308227 2.467827 1.086813 2.141777 16 H 4.185986 3.495207 2.653973 1.086981 2.150531 6 7 8 9 10 6 C 0.000000 7 H 2.654120 0.000000 8 H 3.412831 2.449274 0.000000 9 H 2.125895 3.818847 3.230615 0.000000 10 H 1.086812 3.041726 4.084176 3.080945 0.000000 11 H 1.086981 2.657200 3.818769 2.449259 1.827551 12 H 2.467911 1.827552 3.080943 4.084174 2.225047 13 H 4.186001 4.294238 2.449263 3.818700 4.518267 14 H 3.526136 3.808194 3.080946 4.084152 3.421715 15 H 2.742973 4.518198 4.084169 3.080944 2.599367 16 H 3.414676 5.049845 3.818793 2.449282 3.808184 11 12 13 14 15 11 H 0.000000 12 H 3.041805 0.000000 13 H 5.049814 3.808171 0.000000 14 H 4.518296 2.599373 1.827541 0.000000 15 H 3.808175 3.421521 3.041735 2.225008 0.000000 16 H 4.294239 4.518163 2.657044 3.041638 1.827543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103156 -1.220099 0.177042 2 6 0 1.428579 -0.000068 -0.411911 3 6 0 1.103184 1.220031 0.176966 4 6 0 -1.103074 1.220101 0.177053 5 6 0 -1.428587 0.000061 -0.411878 6 6 0 -1.103260 -1.220029 0.177011 7 1 0 1.328512 -2.147182 -0.343784 8 1 0 1.615296 -0.000105 -1.486917 9 1 0 -1.615319 0.000090 -1.486882 10 1 0 -1.112584 -1.299676 1.260860 11 1 0 -1.328688 -2.147060 -0.343877 12 1 0 1.112463 -1.299676 1.260897 13 1 0 1.328604 2.147055 -0.343938 14 1 0 1.112588 1.299698 1.260814 15 1 0 -1.112419 1.299691 1.260907 16 1 0 -1.328440 2.147179 -0.343777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426122 3.5672535 2.2805400 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47616 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39880 -0.37905 -0.36758 -0.35433 -0.34039 Alpha occ. eigenvalues -- -0.33400 -0.22867 -0.21274 Alpha virt. eigenvalues -- 0.00174 0.00846 0.09664 0.11578 0.12931 Alpha virt. eigenvalues -- 0.13495 0.14034 0.17730 0.18740 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23222 0.23475 0.26873 0.32838 Alpha virt. eigenvalues -- 0.36268 0.40847 0.48513 0.49962 0.54639 Alpha virt. eigenvalues -- 0.55114 0.55847 0.58264 0.60947 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64805 0.67154 0.70480 0.72821 Alpha virt. eigenvalues -- 0.78196 0.79555 0.83972 0.85400 0.87104 Alpha virt. eigenvalues -- 0.87700 0.88167 0.89974 0.91144 0.92631 Alpha virt. eigenvalues -- 0.94180 0.95475 0.98045 1.01382 1.09319 Alpha virt. eigenvalues -- 1.13657 1.21511 1.21857 1.27781 1.42532 Alpha virt. eigenvalues -- 1.52995 1.53104 1.53235 1.60700 1.64509 Alpha virt. eigenvalues -- 1.73589 1.78179 1.81258 1.86669 1.89437 Alpha virt. eigenvalues -- 1.96355 2.01947 2.05460 2.05794 2.06435 Alpha virt. eigenvalues -- 2.07109 2.13710 2.17970 2.25909 2.25969 Alpha virt. eigenvalues -- 2.30137 2.31331 2.35456 2.50895 2.51906 Alpha virt. eigenvalues -- 2.56675 2.58129 2.76023 2.81150 2.85070 Alpha virt. eigenvalues -- 2.89312 4.11758 4.27093 4.29066 4.38722 Alpha virt. eigenvalues -- 4.42737 4.53545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092665 0.566531 -0.042798 -0.021203 -0.023317 0.107695 2 C 0.566531 4.723869 0.566479 -0.023324 -0.041548 -0.023315 3 C -0.042798 0.566479 5.092686 0.107752 -0.023322 -0.021203 4 C -0.021203 -0.023324 0.107752 5.092681 0.566482 -0.042798 5 C -0.023317 -0.041548 -0.023322 0.566482 4.723868 0.566528 6 C 0.107695 -0.023315 -0.021203 -0.042798 0.566528 5.092670 7 H 0.364837 -0.025873 0.005211 0.000207 0.000375 -0.007183 8 H -0.054229 0.377114 -0.054231 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054231 0.377114 -0.054229 10 H -0.013134 -0.001343 0.001185 -0.008944 -0.035408 0.370472 11 H -0.007182 0.000375 0.000207 0.005211 -0.025873 0.364836 12 H 0.370472 -0.035409 -0.008944 0.001185 -0.001343 -0.013134 13 H 0.005211 -0.025874 0.364836 -0.007188 0.000375 0.000207 14 H -0.008944 -0.035406 0.370471 -0.013140 -0.001343 0.001185 15 H 0.001185 -0.001343 -0.013140 0.370471 -0.035407 -0.008944 16 H 0.000207 0.000375 -0.007189 0.364836 -0.025873 0.005211 7 8 9 10 11 12 1 C 0.364837 -0.054229 0.000339 -0.013134 -0.007182 0.370472 2 C -0.025873 0.377114 -0.001129 -0.001343 0.000375 -0.035409 3 C 0.005211 -0.054231 0.000339 0.001185 0.000207 -0.008944 4 C 0.000207 0.000339 -0.054231 -0.008944 0.005211 0.001185 5 C 0.000375 -0.001129 0.377114 -0.035408 -0.025873 -0.001343 6 C -0.007183 0.000339 -0.054229 0.370472 0.364836 -0.013134 7 H 0.567513 -0.007032 0.000054 0.000862 -0.001472 -0.041528 8 H -0.007032 0.617607 -0.000315 -0.000052 0.000054 0.005750 9 H 0.000054 -0.000315 0.617607 0.005750 -0.007032 -0.000052 10 H 0.000862 -0.000052 0.005750 0.575646 -0.041528 -0.003869 11 H -0.001472 0.000054 -0.007032 -0.041528 0.567514 0.000862 12 H -0.041528 0.005750 -0.000052 -0.003869 0.000862 0.575649 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000175 -0.000008 0.005007 15 H -0.000008 -0.000052 0.005750 0.005007 -0.000054 -0.000175 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008944 0.001185 0.000207 2 C -0.025874 -0.035406 -0.001343 0.000375 3 C 0.364836 0.370471 -0.013140 -0.007189 4 C -0.007188 -0.013140 0.370471 0.364836 5 C 0.000375 -0.001343 -0.035407 -0.025873 6 C 0.000207 0.001185 -0.008944 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005750 -0.007031 10 H -0.000008 -0.000175 0.005007 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005007 -0.000175 -0.000008 13 H 0.567517 -0.041526 0.000863 -0.001473 14 H -0.041526 0.575646 -0.003871 0.000863 15 H 0.000863 -0.003871 0.575649 -0.041526 16 H -0.001473 0.000863 -0.041526 0.567515 Mulliken charges: 1 1 C -0.338334 2 C -0.020179 3 C -0.338339 4 C -0.338337 5 C -0.020179 6 C -0.338336 7 H 0.144300 8 H 0.117064 9 H 0.117064 10 H 0.145592 11 H 0.144299 12 H 0.145590 13 H 0.144301 14 H 0.145596 15 H 0.145594 16 H 0.144303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048443 2 C 0.096885 3 C -0.048442 4 C -0.048440 5 C 0.096885 6 C -0.048445 Electronic spatial extent (au): = 605.4961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4843 YY= -35.5697 ZZ= -35.6118 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5957 YY= 2.3189 ZZ= 2.2768 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0003 ZZZ= 1.2135 XYY= 0.0000 XXY= 0.0001 XXZ= -2.5355 XZZ= 0.0001 YZZ= 0.0000 YYZ= -1.5470 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1068 YYYY= -319.0758 ZZZZ= -94.8310 XXXY= 0.0018 XXXZ= 0.0023 YYYX= 0.0000 YYYZ= 0.0007 ZZZX= 0.0018 ZZZY= 0.0007 XXYY= -119.4623 XXZZ= -79.0142 YYZZ= -70.2685 XXYZ= 0.0005 YYXZ= 0.0006 ZZXY= 0.0004 N-N= 2.251511596609D+02 E-N=-9.924498010588D+02 KE= 2.321694385836D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|XW6613|27-No v-2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-1.1029097808,-1.2203205689,-0.176 6294431|C,-1.4285751902,-0.0003538313,0.4123230439|C,-1.1034217441,1.2 19810131,-0.1765540208|C,1.1028360315,1.2203175717,-0.176640071|C,1.42 85909654,0.0003423895,0.412290853|C,1.1035062191,-1.2198119839,-0.1765 980926|H,-1.3280816792,-2.1474482919,0.3441960866|H,-1.6152916741,-0.0 004276165,1.4873292888|H,1.6153231704,0.0004080006,1.4872943656|H,1.11 28460251,-1.2994575608,-1.260447705|H,1.3291180092,-2.1467985326,0.344 2892753|H,-1.1122008931,-1.2998984624,-1.2604848711|H,-1.3290260216,2. 1467892857,0.3443502899|H,-1.112842046,1.2994746229,-1.2604019455|H,1. 1121656362,1.2999092935,-1.2604947252|H,1.3280181121,2.1474406035,0.34 41897013||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430787|RMSD=9.51 9e-009|RMSF=1.594e-005|Dipole=0.0000008,0.0000265,-0.0241256|Quadrupol e=-3.4167701,1.7240323,1.6927377,-0.0012107,0.0000449,0.0000401|PG=C01 [X(C6H10)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 47.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 09:34:58 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_reshaped_6-31G_(e).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1029097808,-1.2203205689,-0.1766294431 C,0,-1.4285751902,-0.0003538313,0.4123230439 C,0,-1.1034217441,1.219810131,-0.1765540208 C,0,1.1028360315,1.2203175717,-0.176640071 C,0,1.4285909654,0.0003423895,0.412290853 C,0,1.1035062191,-1.2198119839,-0.1765980926 H,0,-1.3280816792,-2.1474482919,0.3441960866 H,0,-1.6152916741,-0.0004276165,1.4873292888 H,0,1.6153231704,0.0004080006,1.4872943656 H,0,1.1128460251,-1.2994575608,-1.260447705 H,0,1.3291180092,-2.1467985326,0.3442892753 H,0,-1.1122008931,-1.2998984624,-1.2604848711 H,0,-1.3290260216,2.1467892857,0.3443502899 H,0,-1.112842046,1.2994746229,-1.2604019455 H,0,1.1121656362,1.2999092935,-1.2604947252 H,0,1.3280181121,2.1474406035,0.3441897013 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2064 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2063 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5051 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7276 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9255 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9667 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.4916 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4325 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2485 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1559 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1555 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5083 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7257 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.925 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9685 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.4934 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4314 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5081 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.495 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9665 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9242 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7266 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4316 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2484 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1557 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1557 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.505 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.4906 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9682 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9261 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7269 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4324 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1799 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2772 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.681 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2239 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0302 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5127 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0035 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9711 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.901 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.9081 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1243 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0036 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9638 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0038 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1317 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.178 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6828 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.036 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2792 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2256 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5068 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0037 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9636 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.9084 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.9009 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1317 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0037 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9715 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0041 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1239 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1819 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2751 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0337 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5093 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6845 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2275 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1769 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0322 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6795 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2801 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5108 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2225 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102910 -1.220321 -0.176629 2 6 0 -1.428575 -0.000354 0.412323 3 6 0 -1.103422 1.219810 -0.176554 4 6 0 1.102836 1.220318 -0.176640 5 6 0 1.428591 0.000342 0.412291 6 6 0 1.103506 -1.219812 -0.176598 7 1 0 -1.328082 -2.147448 0.344196 8 1 0 -1.615292 -0.000428 1.487329 9 1 0 1.615323 0.000408 1.487294 10 1 0 1.112846 -1.299458 -1.260448 11 1 0 1.329118 -2.146799 0.344289 12 1 0 -1.112201 -1.299898 -1.260485 13 1 0 -1.329026 2.146789 0.344350 14 1 0 -1.112842 1.299475 -1.260402 15 1 0 1.112166 1.299909 -1.260495 16 1 0 1.328018 2.147441 0.344190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393285 0.000000 3 C 2.440131 1.393306 0.000000 4 C 3.289685 2.871404 2.206258 0.000000 5 C 2.871470 2.857166 2.871398 1.393304 0.000000 6 C 2.206416 2.871470 3.289724 2.440130 1.393286 7 H 1.086981 2.150524 3.414686 4.185986 3.495266 8 H 2.125896 1.091101 2.125911 3.412804 3.228146 9 H 3.412860 3.228139 3.412756 2.125912 1.091101 10 H 2.467894 3.308271 3.526100 2.742992 2.141782 11 H 2.654143 3.495243 4.185998 3.414680 2.150519 12 H 1.086813 2.141774 2.742975 3.525989 3.308236 13 H 3.414671 2.150524 1.086982 2.654003 3.495183 14 H 2.742996 2.141787 1.086813 2.467800 3.308251 15 H 3.526029 3.308227 2.467827 1.086813 2.141777 16 H 4.185986 3.495207 2.653973 1.086981 2.150531 6 7 8 9 10 6 C 0.000000 7 H 2.654120 0.000000 8 H 3.412831 2.449274 0.000000 9 H 2.125895 3.818847 3.230615 0.000000 10 H 1.086812 3.041726 4.084176 3.080945 0.000000 11 H 1.086981 2.657200 3.818769 2.449259 1.827551 12 H 2.467911 1.827552 3.080943 4.084174 2.225047 13 H 4.186001 4.294238 2.449263 3.818700 4.518267 14 H 3.526136 3.808194 3.080946 4.084152 3.421715 15 H 2.742973 4.518198 4.084169 3.080944 2.599367 16 H 3.414676 5.049845 3.818793 2.449282 3.808184 11 12 13 14 15 11 H 0.000000 12 H 3.041805 0.000000 13 H 5.049814 3.808171 0.000000 14 H 4.518296 2.599373 1.827541 0.000000 15 H 3.808175 3.421521 3.041735 2.225008 0.000000 16 H 4.294239 4.518163 2.657044 3.041638 1.827543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103156 -1.220099 0.177042 2 6 0 1.428579 -0.000068 -0.411911 3 6 0 1.103184 1.220031 0.176966 4 6 0 -1.103074 1.220101 0.177053 5 6 0 -1.428587 0.000061 -0.411878 6 6 0 -1.103260 -1.220029 0.177011 7 1 0 1.328512 -2.147182 -0.343784 8 1 0 1.615296 -0.000105 -1.486917 9 1 0 -1.615319 0.000090 -1.486882 10 1 0 -1.112584 -1.299676 1.260860 11 1 0 -1.328688 -2.147060 -0.343877 12 1 0 1.112463 -1.299676 1.260897 13 1 0 1.328604 2.147055 -0.343938 14 1 0 1.112588 1.299698 1.260814 15 1 0 -1.112419 1.299691 1.260907 16 1 0 -1.328440 2.147179 -0.343777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426122 3.5672535 2.2805400 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1511596609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\COMPUTATIONAL\PART 2\QST2_reshaped_6-31G_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078724 A.U. after 1 cycles NFock= 1 Conv=0.84D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-08 6.27D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.08D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-14 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47616 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39880 -0.37905 -0.36758 -0.35433 -0.34039 Alpha occ. eigenvalues -- -0.33400 -0.22867 -0.21274 Alpha virt. eigenvalues -- 0.00174 0.00846 0.09664 0.11578 0.12931 Alpha virt. eigenvalues -- 0.13495 0.14034 0.17730 0.18740 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23222 0.23475 0.26873 0.32838 Alpha virt. eigenvalues -- 0.36268 0.40847 0.48513 0.49962 0.54639 Alpha virt. eigenvalues -- 0.55114 0.55847 0.58264 0.60947 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64805 0.67154 0.70480 0.72821 Alpha virt. eigenvalues -- 0.78196 0.79555 0.83972 0.85400 0.87104 Alpha virt. eigenvalues -- 0.87700 0.88167 0.89974 0.91144 0.92631 Alpha virt. eigenvalues -- 0.94180 0.95475 0.98045 1.01382 1.09319 Alpha virt. eigenvalues -- 1.13657 1.21511 1.21857 1.27781 1.42532 Alpha virt. eigenvalues -- 1.52995 1.53104 1.53235 1.60700 1.64509 Alpha virt. eigenvalues -- 1.73589 1.78179 1.81258 1.86669 1.89437 Alpha virt. eigenvalues -- 1.96355 2.01947 2.05460 2.05794 2.06435 Alpha virt. eigenvalues -- 2.07109 2.13710 2.17970 2.25909 2.25969 Alpha virt. eigenvalues -- 2.30137 2.31331 2.35456 2.50895 2.51906 Alpha virt. eigenvalues -- 2.56675 2.58129 2.76023 2.81150 2.85070 Alpha virt. eigenvalues -- 2.89312 4.11758 4.27093 4.29066 4.38722 Alpha virt. eigenvalues -- 4.42737 4.53545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092666 0.566531 -0.042798 -0.021203 -0.023317 0.107695 2 C 0.566531 4.723869 0.566479 -0.023324 -0.041548 -0.023315 3 C -0.042798 0.566479 5.092685 0.107752 -0.023322 -0.021203 4 C -0.021203 -0.023324 0.107752 5.092680 0.566482 -0.042798 5 C -0.023317 -0.041548 -0.023322 0.566482 4.723868 0.566528 6 C 0.107695 -0.023315 -0.021203 -0.042798 0.566528 5.092671 7 H 0.364837 -0.025873 0.005211 0.000207 0.000375 -0.007183 8 H -0.054229 0.377114 -0.054231 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054231 0.377114 -0.054229 10 H -0.013134 -0.001343 0.001185 -0.008944 -0.035408 0.370472 11 H -0.007182 0.000375 0.000207 0.005211 -0.025873 0.364836 12 H 0.370472 -0.035409 -0.008944 0.001185 -0.001343 -0.013134 13 H 0.005211 -0.025874 0.364836 -0.007188 0.000375 0.000207 14 H -0.008944 -0.035406 0.370471 -0.013140 -0.001343 0.001185 15 H 0.001185 -0.001343 -0.013140 0.370471 -0.035407 -0.008944 16 H 0.000207 0.000375 -0.007189 0.364836 -0.025873 0.005211 7 8 9 10 11 12 1 C 0.364837 -0.054229 0.000339 -0.013134 -0.007182 0.370472 2 C -0.025873 0.377114 -0.001129 -0.001343 0.000375 -0.035409 3 C 0.005211 -0.054231 0.000339 0.001185 0.000207 -0.008944 4 C 0.000207 0.000339 -0.054231 -0.008944 0.005211 0.001185 5 C 0.000375 -0.001129 0.377114 -0.035408 -0.025873 -0.001343 6 C -0.007183 0.000339 -0.054229 0.370472 0.364836 -0.013134 7 H 0.567513 -0.007032 0.000054 0.000862 -0.001472 -0.041528 8 H -0.007032 0.617607 -0.000315 -0.000052 0.000054 0.005750 9 H 0.000054 -0.000315 0.617607 0.005750 -0.007032 -0.000052 10 H 0.000862 -0.000052 0.005750 0.575646 -0.041528 -0.003869 11 H -0.001472 0.000054 -0.007032 -0.041528 0.567514 0.000862 12 H -0.041528 0.005750 -0.000052 -0.003869 0.000862 0.575649 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000175 -0.000008 0.005007 15 H -0.000008 -0.000052 0.005750 0.005007 -0.000054 -0.000175 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008944 0.001185 0.000207 2 C -0.025874 -0.035406 -0.001343 0.000375 3 C 0.364836 0.370471 -0.013140 -0.007189 4 C -0.007188 -0.013140 0.370471 0.364836 5 C 0.000375 -0.001343 -0.035407 -0.025873 6 C 0.000207 0.001185 -0.008944 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005750 -0.007031 10 H -0.000008 -0.000175 0.005007 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005007 -0.000175 -0.000008 13 H 0.567517 -0.041526 0.000863 -0.001473 14 H -0.041526 0.575646 -0.003871 0.000863 15 H 0.000863 -0.003871 0.575649 -0.041526 16 H -0.001473 0.000863 -0.041526 0.567515 Mulliken charges: 1 1 C -0.338335 2 C -0.020179 3 C -0.338338 4 C -0.338335 5 C -0.020179 6 C -0.338337 7 H 0.144300 8 H 0.117064 9 H 0.117064 10 H 0.145592 11 H 0.144299 12 H 0.145590 13 H 0.144301 14 H 0.145596 15 H 0.145594 16 H 0.144303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048444 2 C 0.096885 3 C -0.048441 4 C -0.048439 5 C 0.096885 6 C -0.048446 APT charges: 1 1 C 0.081394 2 C -0.122182 3 C 0.081416 4 C 0.081421 5 C -0.122183 6 C 0.081389 7 H -0.008530 8 H 0.004261 9 H 0.004261 10 H -0.013900 11 H -0.008533 12 H -0.013902 13 H -0.008549 14 H -0.013908 15 H -0.013911 16 H -0.008545 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058962 2 C -0.117921 3 C 0.058959 4 C 0.058965 5 C -0.117921 6 C 0.058956 Electronic spatial extent (au): = 605.4961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4843 YY= -35.5697 ZZ= -35.6118 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5957 YY= 2.3189 ZZ= 2.2768 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0003 ZZZ= 1.2135 XYY= 0.0000 XXY= 0.0001 XXZ= -2.5355 XZZ= 0.0001 YZZ= 0.0000 YYZ= -1.5470 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1068 YYYY= -319.0758 ZZZZ= -94.8310 XXXY= 0.0018 XXXZ= 0.0023 YYYX= 0.0000 YYYZ= 0.0007 ZZZX= 0.0018 ZZZY= 0.0007 XXYY= -119.4623 XXZZ= -79.0142 YYZZ= -70.2685 XXYZ= 0.0005 YYXZ= 0.0006 ZZXY= 0.0004 N-N= 2.251511596609D+02 E-N=-9.924498011970D+02 KE= 2.321694385893D+02 Exact polarizability: 72.799 0.001 80.949 0.000 -0.001 55.236 Approx polarizability: 124.889 0.002 140.124 -0.001 -0.004 81.662 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -532.3536 -11.0026 -0.0009 -0.0008 -0.0008 1.7612 Low frequencies --- 6.7595 133.7573 259.9214 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5939471 1.2059855 0.5228705 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -532.3536 133.7573 259.9214 Red. masses -- 9.1808 2.2392 6.7870 Frc consts -- 1.5330 0.0236 0.2702 IR Inten -- 0.3281 0.0000 0.2903 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.13 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.13 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.13 -0.02 0.01 15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.13 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 338.9972 383.0781 400.7572 Red. masses -- 4.4926 2.0917 2.0884 Frc consts -- 0.3042 0.1809 0.1976 IR Inten -- 0.0000 5.5653 0.1602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.08 -0.01 0.09 -0.04 -0.04 -0.05 2 6 0.00 0.13 0.00 -0.15 0.00 0.00 0.17 0.00 0.11 3 6 0.21 0.16 0.05 0.08 0.01 0.09 -0.04 0.04 -0.05 4 6 0.21 -0.16 -0.05 0.08 -0.01 -0.09 0.04 0.04 -0.05 5 6 0.00 -0.13 0.00 -0.15 0.00 0.00 -0.17 0.00 0.11 6 6 -0.21 -0.16 0.05 0.08 0.01 -0.09 0.04 -0.04 -0.05 7 1 -0.24 0.15 -0.04 0.02 0.00 0.05 0.07 0.02 -0.10 8 1 0.00 0.17 0.00 -0.54 0.00 -0.06 0.52 0.00 0.17 9 1 0.00 -0.17 0.00 -0.54 0.00 0.06 -0.52 0.00 0.17 10 1 -0.21 -0.16 0.05 0.26 -0.02 -0.09 0.18 -0.16 -0.06 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.05 -0.07 0.02 -0.10 12 1 -0.21 0.16 -0.05 0.26 0.02 0.09 -0.18 -0.16 -0.06 13 1 0.24 0.15 0.04 0.02 0.00 0.05 0.07 -0.02 -0.10 14 1 0.21 0.16 0.05 0.26 -0.02 0.09 -0.18 0.16 -0.06 15 1 0.21 -0.16 -0.05 0.26 0.02 -0.09 0.18 0.16 -0.06 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.05 -0.07 -0.02 -0.10 7 8 9 A A A Frequencies -- 403.1980 436.5735 746.8148 Red. masses -- 1.7296 1.8300 1.4156 Frc consts -- 0.1657 0.2055 0.4652 IR Inten -- 2.7393 0.0495 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.04 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.02 0.00 -0.12 0.10 0.00 -0.09 0.13 0.00 0.00 3 6 -0.01 -0.09 0.04 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.04 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 0.02 0.00 0.12 -0.10 0.00 -0.09 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.04 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.02 -0.04 0.28 0.01 -0.03 0.26 -0.38 0.02 -0.13 8 1 0.07 0.00 -0.11 0.26 0.00 -0.06 -0.23 0.00 -0.06 9 1 0.07 0.00 0.11 -0.26 0.00 -0.06 0.23 0.00 -0.06 10 1 -0.06 -0.37 -0.06 0.10 0.34 0.04 -0.21 -0.08 0.01 11 1 0.02 0.04 -0.28 -0.01 -0.03 0.26 0.38 0.02 -0.13 12 1 -0.06 0.37 0.06 -0.10 0.34 0.04 0.21 -0.08 0.01 13 1 0.02 0.04 0.28 0.01 0.03 0.26 -0.38 -0.02 -0.13 14 1 -0.06 -0.37 0.06 -0.10 -0.34 0.04 0.21 0.08 0.01 15 1 -0.06 0.37 -0.06 0.10 -0.34 0.04 -0.21 0.08 0.01 16 1 0.02 -0.04 -0.28 -0.01 0.03 0.26 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 767.6416 783.9090 833.6710 Red. masses -- 1.4571 1.1050 1.1000 Frc consts -- 0.5059 0.4001 0.4504 IR Inten -- 39.9899 2.2981 22.7552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.30 -0.07 0.20 -0.37 -0.06 -0.01 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.28 0.19 -0.03 0.32 0.06 -0.02 11 1 -0.39 0.01 0.06 -0.30 -0.07 0.20 0.37 -0.06 -0.01 12 1 0.14 -0.03 0.02 -0.28 0.19 -0.03 -0.32 0.06 -0.02 13 1 -0.39 0.01 -0.06 -0.30 -0.07 -0.20 0.37 -0.06 0.01 14 1 0.14 0.03 0.02 0.28 0.19 0.03 0.32 0.06 0.02 15 1 0.14 -0.03 -0.02 -0.28 0.19 0.03 -0.32 0.06 0.02 16 1 -0.39 -0.01 0.06 0.30 -0.07 -0.20 -0.37 -0.06 0.01 13 14 15 A A A Frequencies -- 864.2681 961.6005 981.5185 Red. masses -- 1.1934 1.0612 1.2486 Frc consts -- 0.5252 0.5782 0.7087 IR Inten -- 0.0000 0.0000 2.4850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.03 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.03 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.03 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.21 0.17 -0.16 0.35 0.01 0.08 8 1 0.00 -0.12 0.00 0.00 -0.22 0.00 -0.29 0.00 -0.06 9 1 0.00 0.12 0.00 0.00 0.22 0.00 0.29 0.00 -0.06 10 1 0.29 0.17 -0.05 -0.22 0.28 -0.01 -0.27 0.03 0.00 11 1 -0.30 -0.08 0.17 0.21 -0.17 0.16 -0.35 0.01 0.08 12 1 0.29 -0.17 0.05 -0.22 -0.28 0.01 0.27 0.03 0.00 13 1 0.30 0.08 0.17 -0.21 0.17 0.16 0.35 -0.01 0.08 14 1 -0.29 -0.17 -0.05 0.22 -0.28 -0.01 0.27 -0.03 0.00 15 1 -0.29 0.17 0.05 0.22 0.28 0.01 -0.27 -0.03 0.00 16 1 0.30 -0.08 -0.17 -0.21 -0.17 -0.16 -0.35 -0.01 0.08 16 17 18 A A A Frequencies -- 991.1767 1013.1583 1020.9210 Red. masses -- 1.0817 1.3830 1.2404 Frc consts -- 0.6261 0.8365 0.7617 IR Inten -- 0.0904 0.2798 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 0.33 0.06 0.03 8 1 0.00 0.28 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 0.28 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 0.33 -0.06 -0.03 12 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 -0.24 0.27 0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.5325 1039.7997 1079.9000 Red. masses -- 1.4042 1.4103 1.3612 Frc consts -- 0.8906 0.8984 0.9353 IR Inten -- 0.1278 42.5984 0.0460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.00 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.00 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.00 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.00 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.12 0.24 -0.20 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.33 0.00 0.07 0.44 0.00 0.09 0.41 0.00 0.03 9 1 -0.33 0.00 0.07 0.44 0.00 -0.09 -0.41 0.00 0.03 10 1 -0.25 -0.08 0.00 0.21 0.07 -0.01 -0.32 0.03 0.03 11 1 -0.12 0.24 -0.20 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.25 -0.08 0.00 0.21 -0.07 0.01 0.32 0.03 0.03 13 1 0.12 -0.24 -0.20 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.25 0.08 0.00 0.21 0.07 0.01 0.32 -0.03 0.03 15 1 -0.25 0.08 0.00 0.21 -0.07 -0.01 -0.32 -0.03 0.03 16 1 -0.12 -0.24 -0.20 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1080.9596 1284.7336 1287.3181 Red. masses -- 1.3343 1.3789 2.1690 Frc consts -- 0.9186 1.3410 2.1177 IR Inten -- 7.0733 0.8821 0.2164 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.03 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.05 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.05 0.43 -0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.05 -0.43 -0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.05 0.43 0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1294.3106 1304.2908 1447.5378 Red. masses -- 2.0114 1.2588 1.3223 Frc consts -- 1.9853 1.2617 1.6325 IR Inten -- 0.5631 0.0000 4.0092 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.02 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.02 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.02 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.02 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1459.3297 1543.1453 1557.0236 Red. masses -- 1.1887 1.3401 1.2929 Frc consts -- 1.4915 1.8802 1.8467 IR Inten -- 0.0000 0.3501 5.4883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.20 0.31 0.03 0.15 -0.33 0.02 0.15 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.20 -0.31 0.03 -0.15 0.33 -0.02 0.15 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.20 -0.31 0.03 -0.16 -0.33 0.02 -0.15 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.20 0.31 0.03 0.15 0.33 -0.02 -0.15 -0.33 31 32 33 A A A Frequencies -- 1574.7772 1638.4943 3133.9681 Red. masses -- 1.8741 3.4674 1.0845 Frc consts -- 2.7383 5.4846 6.2758 IR Inten -- 0.2013 0.0000 8.6805 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.02 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.02 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.02 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.02 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3137.3021 3147.5918 3151.7230 Red. masses -- 1.0856 1.0582 1.0613 Frc consts -- 6.2956 6.1769 6.2115 IR Inten -- 33.3121 0.0000 10.6457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.26 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.26 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3156.7305 3162.4712 3225.8921 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1954 6.2438 6.8462 IR Inten -- 31.6339 5.1630 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.29 0.17 0.07 -0.28 -0.17 0.08 -0.33 -0.18 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.01 -0.02 0.36 0.00 -0.02 0.31 11 1 0.07 0.29 0.17 -0.07 -0.28 -0.17 0.08 0.33 0.18 12 1 0.00 0.02 -0.36 -0.01 -0.02 0.36 0.00 0.02 -0.31 13 1 0.07 0.29 -0.17 0.07 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.36 0.01 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.07 0.29 -0.17 -0.07 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.0317 3237.0514 3240.8667 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8451 6.8831 6.8959 IR Inten -- 1.1614 14.4568 48.4573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.10 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.23424 505.91896 791.36572 X 1.00000 0.00002 0.00001 Y -0.00002 1.00000 0.00001 Z -0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21321 0.17120 0.10945 Rotational constants (GHZ): 4.44261 3.56725 2.28054 1 imaginary frequencies ignored. Zero-point vibrational energy 369471.1 (Joules/Mol) 88.30571 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.45 373.97 487.74 551.16 576.60 (Kelvin) 580.11 628.13 1074.50 1104.46 1127.87 1199.47 1243.49 1383.53 1412.18 1426.08 1457.71 1468.88 1492.78 1496.04 1553.73 1555.26 1848.44 1852.16 1862.22 1876.58 2082.68 2099.65 2220.24 2240.21 2265.75 2357.42 4509.08 4513.87 4528.68 4534.62 4541.83 4550.08 4641.33 4642.97 4657.39 4662.88 Zero-point correction= 0.140724 (Hartree/Particle) Thermal correction to Energy= 0.147068 Thermal correction to Enthalpy= 0.148012 Thermal correction to Gibbs Free Energy= 0.111299 Sum of electronic and zero-point Energies= -234.402355 Sum of electronic and thermal Energies= -234.396010 Sum of electronic and thermal Enthalpies= -234.395066 Sum of electronic and thermal Free Energies= -234.431780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.287 24.531 77.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.509 18.569 11.552 Vibration 1 0.613 1.920 2.891 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.506 1.027 Vibration 5 0.767 1.468 0.960 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.639976D-51 -51.193836 -117.878164 Total V=0 0.342470D+14 13.534622 31.164620 Vib (Bot) 0.151671D-63 -63.819097 -146.948902 Vib (Bot) 1 0.152269D+01 0.182611 0.420478 Vib (Bot) 2 0.747300D+00 -0.126505 -0.291289 Vib (Bot) 3 0.548095D+00 -0.261144 -0.601307 Vib (Bot) 4 0.470963D+00 -0.327013 -0.752976 Vib (Bot) 5 0.444502D+00 -0.352126 -0.810800 Vib (Bot) 6 0.441020D+00 -0.355542 -0.818666 Vib (Bot) 7 0.397050D+00 -0.401155 -0.923692 Vib (V=0) 0.811636D+01 0.909361 2.093881 Vib (V=0) 1 0.210268D+01 0.322773 0.743212 Vib (V=0) 2 0.139914D+01 0.145862 0.335860 Vib (V=0) 3 0.124189D+01 0.094085 0.216638 Vib (V=0) 4 0.118688D+01 0.074407 0.171329 Vib (V=0) 5 0.116902D+01 0.067820 0.156162 Vib (V=0) 6 0.116671D+01 0.066962 0.154185 Vib (V=0) 7 0.113847D+01 0.056323 0.129689 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144366D+06 5.159464 11.880104 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031591 0.000023717 0.000025870 2 6 0.000007215 -0.000005906 -0.000029694 3 6 -0.000013798 -0.000018114 0.000023154 4 6 0.000013519 -0.000017352 0.000023538 5 6 -0.000007200 -0.000006961 -0.000029734 6 6 0.000031654 0.000024417 0.000025946 7 1 0.000018275 -0.000003858 -0.000004768 8 1 0.000021230 -0.000000130 0.000014534 9 1 -0.000021070 0.000000199 0.000014501 10 1 0.000005828 -0.000004436 -0.000011984 11 1 -0.000018780 -0.000004039 -0.000005102 12 1 -0.000005577 -0.000005000 -0.000011865 13 1 0.000017750 0.000004128 -0.000005353 14 1 -0.000008742 0.000004405 -0.000012151 15 1 0.000008306 0.000005072 -0.000011972 16 1 -0.000017018 0.000003857 -0.000004919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031654 RMS 0.000015939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021136 RMS 0.000010291 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 --- -0.03685 0.00226 0.00729 0.00806 0.01303 Eigenvalues --- 0.01450 0.02372 0.02475 0.02973 0.03104 Eigenvalues --- 0.03791 0.03891 0.04161 0.04860 0.05279 Eigenvalues --- 0.05339 0.05492 0.05499 0.05608 0.05878 Eigenvalues --- 0.06531 0.06996 0.07615 0.10543 0.10801 Eigenvalues --- 0.12089 0.13105 0.17797 0.34683 0.34929 Eigenvalues --- 0.35539 0.35677 0.35867 0.36062 0.36090 Eigenvalues --- 0.36133 0.36156 0.36377 0.37885 0.43296 Eigenvalues --- 0.43558 0.51511 Eigenvalue 1 is -3.69D-02 should be greater than 0.000000 Eigenvector: R7 R2 D21 D34 D41 1 -0.57632 0.57623 0.11782 -0.11781 -0.11779 D6 D18 D33 D38 D5 1 0.11778 0.11553 -0.11552 -0.11551 0.11551 Angle between quadratic step and forces= 42.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044040 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00002 0.00000 -0.00010 -0.00010 2.63282 R2 4.16952 0.00000 0.00000 0.00056 0.00056 4.17008 R3 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05408 R4 2.05378 0.00001 0.00000 0.00005 0.00005 2.05382 R5 2.63297 -0.00001 0.00000 -0.00004 -0.00004 2.63293 R6 2.06188 0.00001 0.00000 0.00004 0.00004 2.06192 R7 4.16922 -0.00001 0.00000 0.00025 0.00025 4.16948 R8 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05408 R9 2.05378 0.00001 0.00000 0.00005 0.00005 2.05383 R10 2.63296 -0.00001 0.00000 -0.00003 -0.00003 2.63293 R11 2.05378 0.00001 0.00000 0.00005 0.00005 2.05383 R12 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05408 R13 2.63293 -0.00002 0.00000 -0.00011 -0.00011 2.63282 R14 2.06188 0.00001 0.00000 0.00004 0.00004 2.06192 R15 2.05378 0.00001 0.00000 0.00005 0.00005 2.05382 R16 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05408 A1 1.80650 -0.00001 0.00000 -0.00026 -0.00026 1.80624 A2 2.08964 0.00001 0.00000 0.00017 0.00017 2.08981 A3 2.07564 0.00000 0.00000 0.00009 0.00009 2.07573 A4 1.77965 -0.00002 0.00000 -0.00050 -0.00050 1.77915 A5 1.57938 0.00002 0.00000 0.00028 0.00028 1.57965 A6 1.99722 -0.00001 0.00000 0.00000 0.00000 1.99722 A7 2.13364 0.00001 0.00000 0.00002 0.00002 2.13366 A8 2.04476 0.00000 0.00000 -0.00008 -0.00008 2.04468 A9 2.04475 0.00000 0.00000 -0.00008 -0.00008 2.04467 A10 1.80656 -0.00001 0.00000 -0.00021 -0.00021 1.80635 A11 2.08961 0.00001 0.00000 0.00016 0.00016 2.08977 A12 2.07563 0.00000 0.00000 0.00005 0.00005 2.07569 A13 1.77969 -0.00002 0.00000 -0.00054 -0.00054 1.77914 A14 1.57941 0.00002 0.00000 0.00035 0.00035 1.57976 A15 1.99720 -0.00001 0.00000 0.00000 0.00000 1.99721 A16 1.80656 -0.00001 0.00000 -0.00020 -0.00020 1.80635 A17 1.57944 0.00002 0.00000 0.00032 0.00032 1.57976 A18 1.77965 -0.00002 0.00000 -0.00051 -0.00051 1.77914 A19 2.07562 0.00000 0.00000 0.00007 0.00007 2.07569 A20 2.08962 0.00001 0.00000 0.00014 0.00014 2.08977 A21 1.99721 -0.00001 0.00000 0.00000 0.00000 1.99721 A22 2.13364 0.00001 0.00000 0.00003 0.00003 2.13366 A23 2.04475 0.00000 0.00000 -0.00009 -0.00009 2.04467 A24 2.04475 0.00000 0.00000 -0.00007 -0.00007 2.04468 A25 1.80650 -0.00001 0.00000 -0.00026 -0.00026 1.80624 A26 1.57936 0.00002 0.00000 0.00029 0.00029 1.57965 A27 1.77968 -0.00002 0.00000 -0.00053 -0.00053 1.77915 A28 2.07565 0.00000 0.00000 0.00008 0.00008 2.07573 A29 2.08963 0.00001 0.00000 0.00018 0.00018 2.08981 A30 1.99722 -0.00001 0.00000 0.00000 0.00000 1.99722 D1 1.12015 0.00002 0.00000 0.00044 0.00044 1.12059 D2 -1.64545 0.00002 0.00000 0.00086 0.00086 -1.64459 D3 3.08367 -0.00001 0.00000 -0.00029 -0.00029 3.08337 D4 0.31807 0.00000 0.00000 0.00013 0.00013 0.31819 D5 -0.59394 0.00000 0.00000 0.00024 0.00024 -0.59370 D6 2.92365 0.00001 0.00000 0.00065 0.00065 2.92430 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D8 -2.09389 0.00000 0.00000 -0.00007 -0.00007 -2.09396 D9 2.17993 0.00000 0.00000 -0.00008 -0.00008 2.17985 D10 -2.18006 0.00000 0.00000 0.00021 0.00021 -2.17985 D11 2.00930 0.00000 0.00000 0.00008 0.00008 2.00938 D12 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D13 2.09376 0.00000 0.00000 0.00020 0.00020 2.09396 D14 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D15 -2.00943 0.00000 0.00000 0.00005 0.00005 -2.00938 D16 -1.12012 -0.00002 0.00000 -0.00053 -0.00053 -1.12065 D17 -3.08370 0.00001 0.00000 0.00023 0.00023 -3.08347 D18 0.59404 0.00000 0.00000 -0.00022 -0.00022 0.59382 D19 1.64548 -0.00002 0.00000 -0.00094 -0.00094 1.64454 D20 -0.31810 0.00000 0.00000 -0.00019 -0.00019 -0.31829 D21 -2.92355 0.00000 0.00000 -0.00063 -0.00063 -2.92418 D22 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D23 2.09376 0.00000 0.00000 0.00020 0.00020 2.09396 D24 -2.18006 0.00000 0.00000 0.00022 0.00022 -2.17985 D25 2.17993 0.00000 0.00000 -0.00009 -0.00009 2.17985 D26 -2.00943 0.00000 0.00000 0.00005 0.00005 -2.00938 D27 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D28 -2.09390 0.00000 0.00000 -0.00006 -0.00006 -2.09396 D29 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D30 2.00929 0.00000 0.00000 0.00009 0.00009 2.00938 D31 1.12019 0.00002 0.00000 0.00046 0.00046 1.12065 D32 -1.64541 0.00002 0.00000 0.00087 0.00087 -1.64454 D33 -0.59400 0.00000 0.00000 0.00018 0.00018 -0.59382 D34 2.92359 0.00000 0.00000 0.00059 0.00059 2.92418 D35 3.08373 -0.00001 0.00000 -0.00025 -0.00025 3.08347 D36 0.31813 0.00000 0.00000 0.00016 0.00016 0.31829 D37 -1.12010 -0.00002 0.00000 -0.00049 -0.00049 -1.12059 D38 0.59397 0.00000 0.00000 -0.00027 -0.00027 0.59370 D39 -3.08364 0.00001 0.00000 0.00026 0.00026 -3.08337 D40 1.64550 -0.00002 0.00000 -0.00091 -0.00091 1.64459 D41 -2.92361 -0.00001 0.00000 -0.00069 -0.00069 -2.92430 D42 -0.31804 0.00000 0.00000 -0.00015 -0.00015 -0.31819 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 09:37:51 2015.