Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6352. 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 26-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2 \cyclohexadiene_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -1.2176 -0.77147 -0.00018 C -1.21767 0.77136 0.00021 C 0.13352 1.42107 -0.0001 C 1.28344 0.73091 -0.00007 C 1.28351 -0.7308 0.00012 C 0.13365 -1.42105 0.00001 H -1.78348 -1.13602 0.88349 H -1.78372 1.13589 -0.88336 H 0.11649 2.50973 -0.00031 H 2.25338 1.22347 -0.00022 H 2.25348 -1.22327 0.00029 H 0.11672 -2.50971 0.00003 H -1.78303 -1.13562 -0.88431 H -1.783 1.13543 0.88444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5428 estimate D2E/DX2 ! ! R2 R(1,6) 1.4993 estimate D2E/DX2 ! ! R3 R(1,7) 1.1109 estimate D2E/DX2 ! ! R4 R(1,13) 1.1109 estimate D2E/DX2 ! ! R5 R(2,3) 1.4993 estimate D2E/DX2 ! ! R6 R(2,8) 1.1109 estimate D2E/DX2 ! ! R7 R(2,14) 1.1109 estimate D2E/DX2 ! ! R8 R(3,4) 1.3411 estimate D2E/DX2 ! ! R9 R(3,9) 1.0888 estimate D2E/DX2 ! ! R10 R(4,5) 1.4617 estimate D2E/DX2 ! ! R11 R(4,10) 1.0878 estimate D2E/DX2 ! ! R12 R(5,6) 1.3411 estimate D2E/DX2 ! ! R13 R(5,11) 1.0878 estimate D2E/DX2 ! ! R14 R(6,12) 1.0888 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.6774 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.1438 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.1465 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.4712 estimate D2E/DX2 ! ! A5 A(6,1,13) 108.4713 estimate D2E/DX2 ! ! A6 A(7,1,13) 105.4422 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.6774 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.1456 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.1448 estimate D2E/DX2 ! ! A10 A(3,2,8) 108.4735 estimate D2E/DX2 ! ! A11 A(3,2,14) 108.4692 estimate D2E/DX2 ! ! A12 A(8,2,14) 105.4417 estimate D2E/DX2 ! ! A13 A(2,3,4) 123.3488 estimate D2E/DX2 ! ! A14 A(2,3,9) 114.7841 estimate D2E/DX2 ! ! A15 A(4,3,9) 121.8671 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.9736 estimate D2E/DX2 ! ! A17 A(3,4,10) 122.1063 estimate D2E/DX2 ! ! A18 A(5,4,10) 116.9201 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.9737 estimate D2E/DX2 ! ! A20 A(4,5,11) 116.92 estimate D2E/DX2 ! ! A21 A(6,5,11) 122.1063 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.349 estimate D2E/DX2 ! ! A23 A(1,6,12) 114.784 estimate D2E/DX2 ! ! A24 A(5,6,12) 121.8671 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0356 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.6571 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -122.5795 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.6526 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -114.726 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 0.0374 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -122.5836 estimate D2E/DX2 ! ! D8 D(13,1,2,8) 0.0379 estimate D2E/DX2 ! ! D9 D(13,1,2,14) 114.8013 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -0.0196 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 179.9827 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -122.992 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 57.0102 estimate D2E/DX2 ! ! D14 D(13,1,6,5) 122.9565 estimate D2E/DX2 ! ! D15 D(13,1,6,12) -57.0412 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0315 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 179.9713 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -123.0082 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 56.9946 estimate D2E/DX2 ! ! D20 D(14,2,3,4) 122.9408 estimate D2E/DX2 ! ! D21 D(14,2,3,9) -57.0564 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0076 estimate D2E/DX2 ! ! D23 D(2,3,4,10) -179.9954 estimate D2E/DX2 ! ! D24 D(9,3,4,5) -179.9953 estimate D2E/DX2 ! ! D25 D(9,3,4,10) 0.0017 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0121 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -179.9907 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.9851 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.0121 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0048 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9928 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.9981 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.0043 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217595 -0.771473 -0.000184 2 6 0 -1.217666 0.771364 0.000211 3 6 0 0.133519 1.421066 -0.000099 4 6 0 1.283442 0.730911 -0.000066 5 6 0 1.283506 -0.730799 0.000116 6 6 0 0.133651 -1.421052 0.000013 7 1 0 -1.783477 -1.136019 0.883494 8 1 0 -1.783716 1.135890 -0.883360 9 1 0 0.116493 2.509729 -0.000309 10 1 0 2.253377 1.223468 -0.000220 11 1 0 2.253484 -1.223269 0.000290 12 1 0 0.116723 -2.509714 0.000029 13 1 0 -1.783025 -1.135616 -0.884313 14 1 0 -1.783003 1.135426 0.884443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542837 0.000000 3 C 2.575410 1.499271 0.000000 4 C 2.917592 2.501435 1.341133 0.000000 5 C 2.501432 2.917594 2.439876 1.461710 0.000000 6 C 1.499273 2.575412 2.842118 2.439870 1.341125 7 H 1.110857 2.176796 3.315764 3.697580 3.217288 8 H 2.176816 1.110851 2.130086 3.217402 3.697690 9 H 3.542044 2.191322 1.088796 2.127431 3.444262 10 H 4.003428 3.500363 2.129047 1.087836 2.181699 11 H 3.500358 4.003429 3.389212 2.181697 1.087835 12 H 2.191321 3.542043 3.930816 3.444254 2.127421 13 H 1.110853 2.176829 3.315358 3.697166 3.217096 14 H 2.176813 1.110862 2.130038 3.216998 3.697067 6 7 8 9 10 6 C 0.000000 7 H 2.130062 0.000000 8 H 3.315810 2.878080 0.000000 9 H 3.930818 4.205053 2.505595 0.000000 10 H 3.389207 4.758605 4.133488 2.494141 0.000000 11 H 2.129040 4.133366 4.758724 4.301396 2.446737 12 H 1.088794 2.505655 4.205053 5.019443 4.301388 13 H 2.130059 1.767807 2.271506 4.204542 4.758092 14 H 3.315322 2.271445 1.767803 2.505909 4.133128 11 12 13 14 11 H 0.000000 12 H 2.494131 0.000000 13 H 4.133232 2.505843 0.000000 14 H 4.757982 4.204544 2.878564 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217595 -0.771473 -0.000184 2 6 0 -1.217666 0.771364 0.000211 3 6 0 0.133519 1.421066 -0.000099 4 6 0 1.283442 0.730911 -0.000066 5 6 0 1.283506 -0.730799 0.000116 6 6 0 0.133651 -1.421052 0.000013 7 1 0 -1.783477 -1.136019 0.883494 8 1 0 -1.783716 1.135890 -0.883360 9 1 0 0.116493 2.509729 -0.000309 10 1 0 2.253377 1.223468 -0.000220 11 1 0 2.253484 -1.223269 0.000290 12 1 0 0.116723 -2.509714 0.000029 13 1 0 -1.783025 -1.135616 -0.884313 14 1 0 -1.783003 1.135426 0.884443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725743 4.9688824 2.5911650 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7498860133 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.71D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.414657158 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18727 -10.18707 -10.18023 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82844 -0.73704 -0.73613 -0.61347 Alpha occ. eigenvalues -- -0.58558 -0.49862 -0.46650 -0.45171 -0.42142 Alpha occ. eigenvalues -- -0.40736 -0.38162 -0.36039 -0.32744 -0.31553 Alpha occ. eigenvalues -- -0.30257 -0.19967 Alpha virt. eigenvalues -- -0.01669 0.08819 0.10741 0.12555 0.12812 Alpha virt. eigenvalues -- 0.14599 0.16955 0.17169 0.19619 0.22989 Alpha virt. eigenvalues -- 0.23849 0.25390 0.27466 0.34753 0.45800 Alpha virt. eigenvalues -- 0.48642 0.52135 0.54066 0.54145 0.58377 Alpha virt. eigenvalues -- 0.59353 0.61486 0.63672 0.63736 0.64446 Alpha virt. eigenvalues -- 0.66772 0.68825 0.70440 0.70966 0.77006 Alpha virt. eigenvalues -- 0.83912 0.85191 0.85842 0.87685 0.87864 Alpha virt. eigenvalues -- 0.91424 0.91930 0.93723 0.93935 0.94541 Alpha virt. eigenvalues -- 0.97264 1.06361 1.12697 1.18851 1.20895 Alpha virt. eigenvalues -- 1.27107 1.33522 1.46673 1.48198 1.50693 Alpha virt. eigenvalues -- 1.51575 1.69779 1.71489 1.83407 1.84280 Alpha virt. eigenvalues -- 1.89257 1.89698 1.90810 1.99825 2.01010 Alpha virt. eigenvalues -- 2.02173 2.12405 2.16227 2.19623 2.21939 Alpha virt. eigenvalues -- 2.23207 2.33595 2.35589 2.43107 2.49063 Alpha virt. eigenvalues -- 2.55456 2.59688 2.64351 2.66749 2.69600 Alpha virt. eigenvalues -- 2.73221 2.98700 3.23303 4.08401 4.16656 Alpha virt. eigenvalues -- 4.17498 4.34742 4.40405 4.67654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057047 0.338838 -0.028190 -0.032934 -0.022861 0.372993 2 C 0.338838 5.057047 0.372993 -0.022861 -0.032934 -0.028189 3 C -0.028190 0.372993 4.898672 0.676774 -0.030280 -0.030856 4 C -0.032934 -0.022861 0.676774 4.828312 0.418331 -0.030280 5 C -0.022861 -0.032934 -0.030280 0.418331 4.828305 0.676778 6 C 0.372993 -0.028189 -0.030856 -0.030280 0.676778 4.898669 7 H 0.366061 -0.032458 0.001831 0.001463 -0.001662 -0.034324 8 H -0.032455 0.366055 -0.034320 -0.001659 0.001462 0.001831 9 H 0.004691 -0.056660 0.360696 -0.036451 0.005686 0.000072 10 H -0.000128 0.006558 -0.050672 0.362359 -0.049926 0.006531 11 H 0.006558 -0.000128 0.006531 -0.049927 0.362360 -0.050673 12 H -0.056660 0.004691 0.000072 0.005686 -0.036452 0.360696 13 H 0.366049 -0.032459 0.001828 0.001465 -0.001668 -0.034332 14 H -0.032461 0.366054 -0.034336 -0.001672 0.001465 0.001828 7 8 9 10 11 12 1 C 0.366061 -0.032455 0.004691 -0.000128 0.006558 -0.056660 2 C -0.032458 0.366055 -0.056660 0.006558 -0.000128 0.004691 3 C 0.001831 -0.034320 0.360696 -0.050672 0.006531 0.000072 4 C 0.001463 -0.001659 -0.036451 0.362359 -0.049927 0.005686 5 C -0.001662 0.001462 0.005686 -0.049926 0.362360 -0.036452 6 C -0.034324 0.001831 0.000072 0.006531 -0.050673 0.360696 7 H 0.602106 0.004838 -0.000147 0.000013 -0.000172 -0.000776 8 H 0.004838 0.602106 -0.000777 -0.000172 0.000013 -0.000147 9 H -0.000147 -0.000777 0.609763 -0.008054 -0.000159 0.000009 10 H 0.000013 -0.000172 -0.008054 0.619385 -0.006467 -0.000159 11 H -0.000172 0.000013 -0.000159 -0.006467 0.619386 -0.008054 12 H -0.000776 -0.000147 0.000009 -0.000159 -0.008054 0.609764 13 H -0.040013 -0.013136 -0.000147 0.000013 -0.000172 -0.000770 14 H -0.013138 -0.040014 -0.000769 -0.000172 0.000013 -0.000147 13 14 1 C 0.366049 -0.032461 2 C -0.032459 0.366054 3 C 0.001828 -0.034336 4 C 0.001465 -0.001672 5 C -0.001668 0.001465 6 C -0.034332 0.001828 7 H -0.040013 -0.013138 8 H -0.013136 -0.040014 9 H -0.000147 -0.000769 10 H 0.000013 -0.000172 11 H -0.000172 0.000013 12 H -0.000770 -0.000147 13 H 0.602115 0.004844 14 H 0.004844 0.602118 Mulliken charges: 1 1 C -0.306548 2 C -0.306548 3 C -0.110743 4 C -0.118608 5 C -0.118605 6 C -0.110743 7 H 0.146377 8 H 0.146373 9 H 0.122246 10 H 0.120892 11 H 0.120891 12 H 0.122246 13 H 0.146383 14 H 0.146386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013787 2 C -0.013788 3 C 0.011503 4 C 0.002284 5 C 0.002287 6 C 0.011502 Electronic spatial extent (au): = 516.7260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5308 Y= 0.0000 Z= 0.0000 Tot= 0.5308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1386 YY= -34.7870 ZZ= -38.4826 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6641 YY= 1.0157 ZZ= -2.6799 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8813 YYY= -0.0001 ZZZ= 0.0004 XYY= -0.3522 XXY= 0.0003 XXZ= 0.0001 XZZ= -3.8253 YZZ= -0.0002 YYZ= -0.0009 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5397 YYYY= -304.8717 ZZZZ= -53.5355 XXXY= 0.0002 XXXZ= 0.0013 YYYX= -0.0006 YYYZ= -0.0042 ZZZX= -0.0004 ZZZY= 0.0022 XXYY= -106.9352 XXZZ= -64.0790 YYZZ= -66.4535 XXYZ= -0.0040 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 2.177498860133D+02 E-N=-9.752981463451D+02 KE= 2.310809146320D+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 -0.010828533 -0.005997327 -0.000003862 2 6 -0.010830580 0.005996669 0.000012395 3 6 0.004453287 0.005007053 -0.000007170 4 6 -0.001171096 0.002778185 -0.000001488 5 6 -0.001164233 -0.002773087 0.000001224 6 6 0.004446013 -0.005009344 0.000005631 7 1 0.002867100 -0.000014528 -0.006736739 8 1 0.002868392 0.000014137 0.006732271 9 1 0.003645595 0.000222826 0.000002417 10 1 -0.001830148 0.002983667 -0.000000274 11 1 -0.001829101 -0.002984112 -0.000002294 12 1 0.003645331 -0.000224317 0.000002239 13 1 0.002863952 -0.000018281 0.006729797 14 1 0.002864021 0.000018458 -0.006734147 ------------------------------------------------------------------- Cartesian Forces: Max 0.010830580 RMS 0.004023046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011017738 RMS 0.002915444 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00446 0.01281 0.01469 0.01680 0.02035 Eigenvalues --- 0.02043 0.02382 0.03475 0.03524 0.05370 Eigenvalues --- 0.05658 0.09923 0.09932 0.10070 0.12548 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21967 Eigenvalues --- 0.21994 0.22000 0.27845 0.31400 0.32202 Eigenvalues --- 0.32509 0.32509 0.32510 0.32510 0.34952 Eigenvalues --- 0.34952 0.35064 0.35064 0.35976 0.54240 Eigenvalues --- 0.55989 RFO step: Lambda=-2.47415005D-03 EMin= 4.45630027D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01985743 RMS(Int)= 0.00018770 Iteration 2 RMS(Cart)= 0.00018120 RMS(Int)= 0.00003044 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91554 0.01102 0.00000 0.03858 0.03857 2.95411 R2 2.83321 0.00676 0.00000 0.02064 0.02063 2.85385 R3 2.09922 -0.00681 0.00000 -0.02080 -0.02080 2.07841 R4 2.09921 -0.00681 0.00000 -0.02078 -0.02078 2.07843 R5 2.83321 0.00676 0.00000 0.02064 0.02064 2.85385 R6 2.09920 -0.00681 0.00000 -0.02079 -0.02079 2.07841 R7 2.09922 -0.00681 0.00000 -0.02080 -0.02080 2.07843 R8 2.53437 -0.00245 0.00000 -0.00427 -0.00426 2.53011 R9 2.05753 0.00017 0.00000 0.00047 0.00047 2.05800 R10 2.76223 0.00600 0.00000 0.01627 0.01628 2.77851 R11 2.05571 -0.00028 0.00000 -0.00080 -0.00080 2.05492 R12 2.53436 -0.00244 0.00000 -0.00425 -0.00425 2.53011 R13 2.05571 -0.00028 0.00000 -0.00079 -0.00079 2.05492 R14 2.05752 0.00017 0.00000 0.00048 0.00048 2.05800 A1 2.01895 -0.00092 0.00000 -0.00197 -0.00198 2.01698 A2 1.90492 0.00180 0.00000 0.01611 0.01611 1.92102 A3 1.90497 0.00180 0.00000 0.01612 0.01611 1.92107 A4 1.89318 -0.00058 0.00000 -0.00573 -0.00576 1.88742 A5 1.89318 -0.00058 0.00000 -0.00574 -0.00577 1.88741 A6 1.84031 -0.00163 0.00000 -0.02105 -0.02119 1.81912 A7 2.01895 -0.00092 0.00000 -0.00197 -0.00197 2.01698 A8 1.90495 0.00180 0.00000 0.01610 0.01609 1.92104 A9 1.90494 0.00180 0.00000 0.01613 0.01612 1.92105 A10 1.89322 -0.00058 0.00000 -0.00575 -0.00578 1.88744 A11 1.89315 -0.00058 0.00000 -0.00573 -0.00576 1.88739 A12 1.84031 -0.00163 0.00000 -0.02104 -0.02118 1.81912 A13 2.15284 -0.00107 0.00000 -0.00597 -0.00597 2.14687 A14 2.00336 0.00429 0.00000 0.02609 0.02609 2.02945 A15 2.12698 -0.00322 0.00000 -0.02012 -0.02012 2.10686 A16 2.11139 0.00200 0.00000 0.00794 0.00795 2.11933 A17 2.13116 -0.00458 0.00000 -0.02604 -0.02605 2.10511 A18 2.04064 0.00259 0.00000 0.01810 0.01810 2.05874 A19 2.11139 0.00200 0.00000 0.00794 0.00795 2.11934 A20 2.04064 0.00259 0.00000 0.01810 0.01810 2.05874 A21 2.13116 -0.00458 0.00000 -0.02604 -0.02604 2.10511 A22 2.15285 -0.00108 0.00000 -0.00597 -0.00597 2.14687 A23 2.00336 0.00429 0.00000 0.02609 0.02609 2.02944 A24 2.12698 -0.00322 0.00000 -0.02012 -0.02011 2.10687 D1 0.00062 0.00000 0.00000 0.00017 0.00017 0.00080 D2 2.14077 0.00000 0.00000 0.00392 0.00391 2.14468 D3 -2.13942 0.00001 0.00000 -0.00362 -0.00361 -2.14302 D4 2.14069 0.00000 0.00000 0.00395 0.00394 2.14463 D5 -2.00235 -0.00001 0.00000 0.00770 0.00767 -1.99467 D6 0.00065 0.00000 0.00000 0.00016 0.00016 0.00081 D7 -2.13949 0.00001 0.00000 -0.00359 -0.00358 -2.14307 D8 0.00066 0.00000 0.00000 0.00015 0.00015 0.00081 D9 2.00366 0.00001 0.00000 -0.00739 -0.00736 1.99630 D10 -0.00034 0.00000 0.00000 -0.00018 -0.00018 -0.00052 D11 3.14129 0.00000 0.00000 -0.00010 -0.00010 3.14119 D12 -2.14662 -0.00126 0.00000 -0.01548 -0.01543 -2.16205 D13 0.99502 -0.00125 0.00000 -0.01540 -0.01536 0.97966 D14 2.14600 0.00125 0.00000 0.01512 0.01507 2.16107 D15 -0.99556 0.00125 0.00000 0.01520 0.01515 -0.98041 D16 -0.00055 0.00000 0.00000 -0.00008 -0.00008 -0.00063 D17 3.14109 0.00000 0.00000 -0.00001 -0.00001 3.14108 D18 -2.14690 -0.00125 0.00000 -0.01535 -0.01530 -2.16220 D19 0.99474 -0.00125 0.00000 -0.01528 -0.01523 0.97951 D20 2.14572 0.00125 0.00000 0.01525 0.01520 2.16092 D21 -0.99582 0.00125 0.00000 0.01531 0.01527 -0.98055 D22 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00010 D23 -3.14151 0.00000 0.00000 0.00003 0.00002 -3.14149 D24 -3.14151 0.00000 0.00000 -0.00011 -0.00011 3.14157 D25 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D26 0.00021 0.00000 0.00000 0.00005 0.00005 0.00026 D27 -3.14143 0.00000 0.00000 0.00002 0.00002 -3.14141 D28 -3.14133 0.00000 0.00000 -0.00001 -0.00001 -3.14134 D29 0.00021 0.00000 0.00000 -0.00004 -0.00004 0.00017 D30 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00002 D31 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14145 D32 3.14156 0.00000 0.00000 0.00010 0.00010 -3.14153 D33 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.011018 0.000450 NO RMS Force 0.002915 0.000300 NO Maximum Displacement 0.062090 0.001800 NO RMS Displacement 0.019825 0.001200 NO Predicted change in Energy=-1.252046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226429 -0.781680 -0.000220 2 6 0 -1.226499 0.781569 0.000254 3 6 0 0.135818 1.433312 -0.000128 4 6 0 1.278296 0.735219 -0.000125 5 6 0 1.278362 -0.735103 0.000138 6 6 0 0.135947 -1.433300 0.000086 7 1 0 -1.786858 -1.159339 0.867512 8 1 0 -1.787046 1.159197 -0.867413 9 1 0 0.149350 2.522274 -0.000300 10 1 0 2.238786 1.245053 -0.000309 11 1 0 2.238899 -1.244849 0.000300 12 1 0 0.149576 -2.522261 0.000153 13 1 0 -1.786234 -1.158867 -0.868570 14 1 0 -1.786255 1.158686 0.868667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563249 0.000000 3 C 2.600367 1.510191 0.000000 4 C 2.928248 2.505224 1.338876 0.000000 5 C 2.505225 2.928246 2.451007 1.470322 0.000000 6 C 1.510192 2.600367 2.866613 2.451007 1.338877 7 H 1.099848 2.198468 3.342353 3.706388 3.213703 8 H 2.198481 1.099847 2.127141 3.213763 3.706447 9 H 3.578950 2.218786 1.089045 2.113784 3.447488 10 H 4.014395 3.496143 2.111377 1.087415 2.200780 11 H 3.496144 4.014393 3.405216 2.200779 1.087415 12 H 2.218786 3.578948 3.955597 3.447490 2.113786 13 H 1.099855 2.198511 3.341836 3.705820 3.213406 14 H 2.198498 1.099857 2.127109 3.213347 3.705761 6 7 8 9 10 6 C 0.000000 7 H 2.127126 0.000000 8 H 3.342380 2.895785 0.000000 9 H 3.955597 4.249267 2.521803 0.000000 10 H 3.405218 4.768650 4.119049 2.448885 0.000000 11 H 2.111379 4.118991 4.768710 4.307833 2.489902 12 H 1.089046 2.521833 4.249271 5.044534 4.307836 13 H 2.127124 1.736082 2.318064 4.248667 4.767965 14 H 3.341809 2.318025 1.736081 2.522111 4.118681 11 12 13 14 11 H 0.000000 12 H 2.448888 0.000000 13 H 4.118741 2.522079 0.000000 14 H 4.767904 4.248662 2.896385 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223827 -0.781598 -0.000222 2 6 0 -1.223792 0.781652 0.000253 3 6 0 0.138570 1.433303 -0.000130 4 6 0 1.281001 0.735133 -0.000126 5 6 0 1.280968 -0.735190 0.000136 6 6 0 0.138505 -1.433310 0.000084 7 1 0 -1.784281 -1.159219 0.867510 8 1 0 -1.784314 1.159317 -0.867415 9 1 0 0.152174 2.522264 -0.000302 10 1 0 2.241524 1.244902 -0.000310 11 1 0 2.241470 -1.245000 0.000298 12 1 0 0.152060 -2.522271 0.000151 13 1 0 -1.783658 -1.158746 -0.868571 14 1 0 -1.783522 1.158806 0.868666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9870327 4.9663425 2.5650594 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0021273456 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000002 0.000034 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415831232 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.000909012 0.000266634 0.000000295 2 6 -0.000909834 -0.000266421 0.000002533 3 6 -0.000562670 -0.000272439 -0.000002133 4 6 0.000881117 -0.002071361 0.000001787 5 6 0.000881025 0.002071156 -0.000003026 6 6 -0.000562642 0.000272547 0.000000976 7 1 0.000071336 0.000835278 0.000215956 8 1 0.000072292 -0.000835718 -0.000217141 9 1 0.000575191 -0.000271661 -0.000000217 10 1 -0.000131723 0.000484027 -0.000000478 11 1 -0.000131883 -0.000484200 0.000000137 12 1 0.000575417 0.000271851 0.000002538 13 1 0.000075912 0.000836262 -0.000219075 14 1 0.000075473 -0.000835954 0.000217848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071361 RMS 0.000636753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201720 RMS 0.000500511 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.17D-03 DEPred=-1.25D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.4019D-01 Trust test= 9.38D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01284 0.01450 0.01655 0.02017 Eigenvalues --- 0.02034 0.02365 0.03430 0.03487 0.05293 Eigenvalues --- 0.05670 0.09994 0.10120 0.10662 0.12561 Eigenvalues --- 0.14605 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22153 0.29370 0.30902 0.31414 Eigenvalues --- 0.32509 0.32510 0.32510 0.32573 0.34952 Eigenvalues --- 0.34963 0.35064 0.35068 0.37557 0.54299 Eigenvalues --- 0.56207 RFO step: Lambda=-8.15324457D-05 EMin= 4.44375647D-03 Quartic linear search produced a step of -0.04534. Iteration 1 RMS(Cart)= 0.00402994 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95411 -0.00220 -0.00175 -0.00420 -0.00595 2.94816 R2 2.85385 0.00057 -0.00094 0.00338 0.00245 2.85630 R3 2.07841 -0.00015 0.00094 -0.00208 -0.00114 2.07728 R4 2.07843 -0.00015 0.00094 -0.00208 -0.00113 2.07729 R5 2.85385 0.00057 -0.00094 0.00338 0.00245 2.85630 R6 2.07841 -0.00015 0.00094 -0.00208 -0.00113 2.07727 R7 2.07843 -0.00015 0.00094 -0.00208 -0.00114 2.07729 R8 2.53011 0.00049 0.00019 0.00044 0.00063 2.53074 R9 2.05800 -0.00026 -0.00002 -0.00069 -0.00071 2.05729 R10 2.77851 -0.00187 -0.00074 -0.00374 -0.00448 2.77403 R11 2.05492 0.00011 0.00004 0.00024 0.00027 2.05519 R12 2.53011 0.00049 0.00019 0.00044 0.00063 2.53074 R13 2.05492 0.00011 0.00004 0.00024 0.00027 2.05519 R14 2.05800 -0.00026 -0.00002 -0.00069 -0.00071 2.05729 A1 2.01698 -0.00025 0.00009 -0.00135 -0.00126 2.01572 A2 1.92102 -0.00050 -0.00073 -0.00398 -0.00471 1.91632 A3 1.92107 -0.00050 -0.00073 -0.00398 -0.00471 1.91637 A4 1.88742 0.00048 0.00026 0.00316 0.00341 1.89083 A5 1.88741 0.00048 0.00026 0.00313 0.00338 1.89079 A6 1.81912 0.00038 0.00096 0.00375 0.00470 1.82382 A7 2.01698 -0.00025 0.00009 -0.00135 -0.00126 2.01572 A8 1.92104 -0.00050 -0.00073 -0.00399 -0.00471 1.91633 A9 1.92105 -0.00050 -0.00073 -0.00397 -0.00470 1.91636 A10 1.88744 0.00048 0.00026 0.00314 0.00340 1.89084 A11 1.88739 0.00048 0.00026 0.00314 0.00340 1.89078 A12 1.81912 0.00038 0.00096 0.00375 0.00470 1.82382 A13 2.14687 0.00062 0.00027 0.00250 0.00277 2.14964 A14 2.02945 0.00028 -0.00118 0.00411 0.00293 2.03238 A15 2.10686 -0.00091 0.00091 -0.00661 -0.00570 2.10117 A16 2.11933 -0.00038 -0.00036 -0.00115 -0.00151 2.11783 A17 2.10511 -0.00031 0.00118 -0.00416 -0.00297 2.10214 A18 2.05874 0.00069 -0.00082 0.00530 0.00448 2.06322 A19 2.11934 -0.00038 -0.00036 -0.00115 -0.00151 2.11783 A20 2.05874 0.00069 -0.00082 0.00530 0.00448 2.06322 A21 2.10511 -0.00031 0.00118 -0.00416 -0.00298 2.10214 A22 2.14687 0.00062 0.00027 0.00250 0.00277 2.14964 A23 2.02944 0.00028 -0.00118 0.00411 0.00293 2.03238 A24 2.10687 -0.00091 0.00091 -0.00661 -0.00570 2.10117 D1 0.00080 0.00000 -0.00001 0.00024 0.00023 0.00102 D2 2.14468 0.00005 -0.00018 0.00022 0.00004 2.14472 D3 -2.14302 -0.00005 0.00016 0.00024 0.00040 -2.14262 D4 2.14463 0.00005 -0.00018 0.00025 0.00007 2.14470 D5 -1.99467 0.00010 -0.00035 0.00023 -0.00012 -1.99479 D6 0.00081 0.00000 -0.00001 0.00025 0.00025 0.00106 D7 -2.14307 -0.00005 0.00016 0.00027 0.00043 -2.14264 D8 0.00081 0.00000 -0.00001 0.00025 0.00024 0.00106 D9 1.99630 -0.00010 0.00033 0.00027 0.00060 1.99690 D10 -0.00052 0.00000 0.00001 -0.00021 -0.00020 -0.00072 D11 3.14119 0.00000 0.00000 -0.00016 -0.00016 3.14103 D12 -2.16205 0.00045 0.00070 0.00349 0.00420 -2.15785 D13 0.97966 0.00045 0.00070 0.00353 0.00424 0.98390 D14 2.16107 -0.00046 -0.00068 -0.00393 -0.00462 2.15645 D15 -0.98041 -0.00046 -0.00069 -0.00389 -0.00458 -0.98499 D16 -0.00063 0.00000 0.00000 -0.00015 -0.00014 -0.00077 D17 3.14108 0.00000 0.00000 -0.00010 -0.00010 3.14098 D18 -2.16220 0.00046 0.00069 0.00358 0.00428 -2.15792 D19 0.97951 0.00046 0.00069 0.00362 0.00432 0.98383 D20 2.16092 -0.00046 -0.00069 -0.00385 -0.00454 2.15638 D21 -0.98055 -0.00046 -0.00069 -0.00380 -0.00450 -0.98505 D22 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.14149 0.00000 0.00000 0.00003 0.00002 -3.14146 D24 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D25 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D26 0.00026 0.00000 0.00000 0.00006 0.00005 0.00032 D27 -3.14141 0.00000 0.00000 0.00007 0.00007 -3.14135 D28 -3.14134 0.00000 0.00000 0.00003 0.00003 -3.14131 D29 0.00017 0.00000 0.00000 0.00004 0.00004 0.00021 D30 -0.00002 0.00000 0.00000 0.00006 0.00005 0.00004 D31 3.14145 0.00000 0.00000 0.00001 0.00002 3.14147 D32 -3.14153 0.00000 0.00000 0.00005 0.00004 -3.14148 D33 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.012673 0.001800 NO RMS Displacement 0.004030 0.001200 NO Predicted change in Energy=-4.342443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228148 -0.780106 -0.000273 2 6 0 -1.228218 0.779995 0.000312 3 6 0 0.136089 1.430579 -0.000173 4 6 0 1.279903 0.734035 -0.000184 5 6 0 1.279969 -0.733919 0.000167 6 6 0 0.136218 -1.430566 0.000150 7 1 0 -1.789193 -1.152758 0.868464 8 1 0 -1.789352 1.152607 -0.868383 9 1 0 0.154177 2.519100 -0.000367 10 1 0 2.238226 1.248237 -0.000421 11 1 0 2.238339 -1.248034 0.000376 12 1 0 0.154404 -2.519086 0.000297 13 1 0 -1.788326 -1.152160 -0.869835 14 1 0 -1.788375 1.151989 0.869915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560102 0.000000 3 C 2.597743 1.511487 0.000000 4 C 2.929666 2.508542 1.339210 0.000000 5 C 2.508542 2.929666 2.448165 1.467953 0.000000 6 C 1.511487 2.597743 2.861145 2.448165 1.339211 7 H 1.099247 2.191783 3.336895 3.705926 3.217005 8 H 2.191791 1.099246 2.130347 3.217033 3.705954 9 H 3.577091 2.221599 1.088671 2.110383 3.442316 10 H 4.016207 3.497926 2.110031 1.087560 2.201635 11 H 3.497926 4.016207 3.405058 2.201635 1.087560 12 H 2.221599 3.577091 3.949707 3.442316 2.110384 13 H 1.099255 2.191826 3.336199 3.705139 3.216561 14 H 2.191819 1.099256 2.130311 3.216533 3.705111 6 7 8 9 10 6 C 0.000000 7 H 2.130341 0.000000 8 H 3.336908 2.886407 0.000000 9 H 3.949707 4.244301 2.529439 0.000000 10 H 3.405059 4.768631 4.121152 2.440974 0.000000 11 H 2.110031 4.121125 4.768660 4.305233 2.496270 12 H 1.088671 2.529454 4.244305 5.038186 4.305233 13 H 2.130317 1.738299 2.304768 4.243518 4.767694 14 H 3.336187 2.304747 1.738299 2.529801 4.120711 11 12 13 14 11 H 0.000000 12 H 2.440975 0.000000 13 H 4.120739 2.529786 0.000000 14 H 4.767665 4.243515 2.887185 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225564 -0.780051 -0.000274 2 6 0 -1.225564 0.780050 0.000312 3 6 0 0.138772 1.430573 -0.000174 4 6 0 1.282554 0.733977 -0.000185 5 6 0 1.282555 -0.733976 0.000166 6 6 0 0.138772 -1.430573 0.000149 7 1 0 -1.786626 -1.152678 0.868463 8 1 0 -1.786682 1.152687 -0.868384 9 1 0 0.156909 2.519093 -0.000368 10 1 0 2.240901 1.248136 -0.000422 11 1 0 2.240902 -1.248134 0.000376 12 1 0 0.156910 -2.519093 0.000296 13 1 0 -1.785759 -1.152080 -0.869836 14 1 0 -1.785704 1.152069 0.869914 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047645 4.9547025 2.5668248 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0656090095 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000002 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415876484 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000222338 -0.000301361 -0.000000304 2 6 0.000222084 0.000301379 0.000001213 3 6 -0.000725038 0.000095270 -0.000001714 4 6 0.000380824 -0.000801129 0.000001755 5 6 0.000380727 0.000801091 -0.000002380 6 6 -0.000725095 -0.000095274 0.000001715 7 1 0.000067322 -0.000027837 0.000182756 8 1 0.000067576 0.000027469 -0.000183267 9 1 0.000086668 0.000021186 -0.000001130 10 1 -0.000103426 0.000177945 -0.000000620 11 1 -0.000103473 -0.000177962 0.000000413 12 1 0.000086710 -0.000021113 0.000002084 13 1 0.000071489 -0.000027161 -0.000187660 14 1 0.000071294 0.000027497 0.000187138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801129 RMS 0.000275325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392777 RMS 0.000123853 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.53D-05 DEPred=-4.34D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.7214D-01 7.1823D-02 Trust test= 1.04D+00 RLast= 2.39D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01284 0.01446 0.01650 0.02012 Eigenvalues --- 0.02036 0.02362 0.03447 0.03502 0.05319 Eigenvalues --- 0.05428 0.09958 0.10097 0.10720 0.12546 Eigenvalues --- 0.13258 0.16000 0.16000 0.16091 0.21932 Eigenvalues --- 0.22000 0.22286 0.29862 0.31409 0.32317 Eigenvalues --- 0.32509 0.32510 0.32510 0.34376 0.34952 Eigenvalues --- 0.35043 0.35064 0.35246 0.36394 0.54287 Eigenvalues --- 0.55837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.16647934D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04368 -0.04368 Iteration 1 RMS(Cart)= 0.00076013 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94816 0.00024 -0.00026 0.00100 0.00074 2.94890 R2 2.85630 -0.00038 0.00011 -0.00109 -0.00098 2.85532 R3 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07752 R4 2.07729 0.00012 -0.00005 0.00030 0.00025 2.07754 R5 2.85630 -0.00037 0.00011 -0.00108 -0.00098 2.85532 R6 2.07727 0.00012 -0.00005 0.00030 0.00025 2.07752 R7 2.07729 0.00012 -0.00005 0.00030 0.00025 2.07755 R8 2.53074 0.00036 0.00003 0.00063 0.00066 2.53140 R9 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R10 2.77403 -0.00039 -0.00020 -0.00115 -0.00135 2.77268 R11 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R12 2.53074 0.00036 0.00003 0.00063 0.00066 2.53140 R13 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R14 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 A1 2.01572 0.00001 -0.00006 -0.00010 -0.00015 2.01557 A2 1.91632 0.00001 -0.00021 0.00011 -0.00010 1.91622 A3 1.91637 0.00001 -0.00021 0.00012 -0.00009 1.91628 A4 1.89083 -0.00006 0.00015 -0.00077 -0.00062 1.89021 A5 1.89079 -0.00006 0.00015 -0.00080 -0.00065 1.89014 A6 1.82382 0.00008 0.00021 0.00160 0.00180 1.82562 A7 2.01572 0.00001 -0.00006 -0.00010 -0.00015 2.01557 A8 1.91633 0.00001 -0.00021 0.00010 -0.00010 1.91622 A9 1.91636 0.00001 -0.00021 0.00012 -0.00008 1.91627 A10 1.89084 -0.00006 0.00015 -0.00078 -0.00063 1.89021 A11 1.89078 -0.00006 0.00015 -0.00079 -0.00064 1.89014 A12 1.82382 0.00008 0.00021 0.00160 0.00180 1.82562 A13 2.14964 -0.00001 0.00012 0.00008 0.00020 2.14984 A14 2.03238 0.00009 0.00013 0.00067 0.00080 2.03318 A15 2.10117 -0.00008 -0.00025 -0.00075 -0.00100 2.10016 A16 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A17 2.10214 -0.00021 -0.00013 -0.00151 -0.00164 2.10050 A18 2.06322 0.00021 0.00020 0.00149 0.00169 2.06491 A19 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A20 2.06322 0.00021 0.00020 0.00150 0.00169 2.06491 A21 2.10214 -0.00021 -0.00013 -0.00151 -0.00164 2.10050 A22 2.14964 -0.00001 0.00012 0.00008 0.00020 2.14984 A23 2.03238 0.00009 0.00013 0.00067 0.00080 2.03318 A24 2.10117 -0.00008 -0.00025 -0.00075 -0.00100 2.10016 D1 0.00102 0.00000 0.00001 0.00034 0.00035 0.00138 D2 2.14472 -0.00006 0.00000 -0.00068 -0.00067 2.14405 D3 -2.14262 0.00006 0.00002 0.00137 0.00139 -2.14123 D4 2.14470 -0.00006 0.00000 -0.00066 -0.00066 2.14404 D5 -1.99479 -0.00011 -0.00001 -0.00168 -0.00169 -1.99647 D6 0.00106 0.00000 0.00001 0.00036 0.00037 0.00143 D7 -2.14264 0.00006 0.00002 0.00138 0.00140 -2.14124 D8 0.00106 0.00000 0.00001 0.00036 0.00037 0.00143 D9 1.99690 0.00012 0.00003 0.00240 0.00243 1.99933 D10 -0.00072 0.00000 -0.00001 -0.00027 -0.00027 -0.00099 D11 3.14103 0.00000 -0.00001 -0.00021 -0.00021 3.14082 D12 -2.15785 0.00002 0.00018 0.00027 0.00045 -2.15740 D13 0.98390 0.00002 0.00019 0.00033 0.00051 0.98441 D14 2.15645 -0.00002 -0.00020 -0.00081 -0.00101 2.15544 D15 -0.98499 -0.00002 -0.00020 -0.00075 -0.00095 -0.98594 D16 -0.00077 0.00000 -0.00001 -0.00023 -0.00024 -0.00101 D17 3.14098 0.00000 0.00000 -0.00018 -0.00019 3.14080 D18 -2.15792 0.00002 0.00019 0.00031 0.00050 -2.15742 D19 0.98383 0.00002 0.00019 0.00037 0.00056 0.98439 D20 2.15638 -0.00002 -0.00020 -0.00077 -0.00097 2.15541 D21 -0.98505 -0.00002 -0.00020 -0.00071 -0.00091 -0.98597 D22 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D23 -3.14146 0.00000 0.00000 0.00004 0.00004 -3.14142 D24 3.14152 0.00000 0.00000 -0.00005 -0.00005 3.14147 D25 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D26 0.00032 0.00000 0.00000 0.00010 0.00011 0.00042 D27 -3.14135 0.00000 0.00000 0.00009 0.00010 -3.14125 D28 -3.14131 0.00000 0.00000 0.00007 0.00008 -3.14124 D29 0.00021 0.00000 0.00000 0.00006 0.00006 0.00027 D30 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D31 3.14147 0.00000 0.00000 -0.00002 -0.00002 3.14145 D32 -3.14148 0.00000 0.00000 0.00005 0.00005 -3.14143 D33 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.002382 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-2.521648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228286 -0.780301 -0.000359 2 6 0 -1.228357 0.780191 0.000402 3 6 0 0.135580 1.430347 -0.000247 4 6 0 1.279729 0.733678 -0.000265 5 6 0 1.279795 -0.733562 0.000231 6 6 0 0.135710 -1.430334 0.000237 7 1 0 -1.788693 -1.152994 0.868938 8 1 0 -1.788837 1.152837 -0.868867 9 1 0 0.154706 2.518865 -0.000503 10 1 0 2.237178 1.249497 -0.000587 11 1 0 2.237291 -1.249294 0.000521 12 1 0 0.154934 -2.518851 0.000475 13 1 0 -1.787486 -1.152210 -0.870782 14 1 0 -1.787550 1.152045 0.870853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560492 0.000000 3 C 2.597518 1.510969 0.000000 4 C 2.929552 2.508517 1.339561 0.000000 5 C 2.508517 2.929552 2.447800 1.467239 0.000000 6 C 1.510969 2.597518 2.860681 2.447800 1.339561 7 H 1.099378 2.192153 3.336459 3.705436 3.216550 8 H 2.192156 1.099378 2.129529 3.216560 3.705447 9 H 3.577313 2.221678 1.088687 2.110112 3.441527 10 H 4.016158 3.497167 2.109364 1.087556 2.202068 11 H 3.497167 4.016158 3.405534 2.202068 1.087556 12 H 2.221678 3.577313 3.949245 3.441527 2.110112 13 H 1.099389 2.192204 3.335508 3.704346 3.215920 14 H 2.192201 1.099390 2.129483 3.215910 3.704335 6 7 8 9 10 6 C 0.000000 7 H 2.129527 0.000000 8 H 3.336464 2.887356 0.000000 9 H 3.949245 4.244441 2.529318 0.000000 10 H 3.405534 4.768194 4.119715 2.438849 0.000000 11 H 2.109364 4.119705 4.768205 4.305367 2.498791 12 H 1.088687 2.529324 4.244443 5.037717 4.305367 13 H 2.129486 1.739721 2.305048 4.243382 4.766902 14 H 3.335503 2.305040 1.739721 2.529786 4.119143 11 12 13 14 11 H 0.000000 12 H 2.438849 0.000000 13 H 4.119153 2.529781 0.000000 14 H 4.766891 4.243380 2.888405 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225515 -0.780248 -0.000360 2 6 0 -1.225518 0.780244 0.000401 3 6 0 0.138448 1.430341 -0.000248 4 6 0 1.282566 0.733621 -0.000266 5 6 0 1.282568 -0.733618 0.000230 6 6 0 0.138453 -1.430340 0.000236 7 1 0 -1.785938 -1.152916 0.868937 8 1 0 -1.785981 1.152915 -0.868868 9 1 0 0.157621 2.518858 -0.000504 10 1 0 2.240038 1.249399 -0.000588 11 1 0 2.240041 -1.249392 0.000520 12 1 0 0.157629 -2.518858 0.000474 13 1 0 -1.784731 -1.152132 -0.870783 14 1 0 -1.784695 1.152123 0.870852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053067 4.9556098 2.5673410 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782287193 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415879319 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 0.000109696 -0.000138798 -0.000000639 2 6 0.000109662 0.000138780 0.000001011 3 6 -0.000134091 -0.000005219 -0.000002569 4 6 0.000093803 -0.000170954 0.000002738 5 6 0.000093797 0.000170982 -0.000002986 6 6 -0.000134154 0.000005212 0.000002522 7 1 -0.000027218 -0.000010459 0.000000381 8 1 -0.000027125 0.000010313 -0.000000573 9 1 0.000001629 0.000012227 -0.000001975 10 1 -0.000021349 0.000033552 -0.000000834 11 1 -0.000021339 -0.000033547 0.000000779 12 1 0.000001629 -0.000012233 0.000002339 13 1 -0.000022426 -0.000010030 -0.000006826 14 1 -0.000022516 0.000010174 0.000006633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170982 RMS 0.000065679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115823 RMS 0.000028486 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.84D-06 DEPred=-2.52D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-03 DXNew= 5.7214D-01 2.0564D-02 Trust test= 1.12D+00 RLast= 6.85D-03 DXMaxT set to 3.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00443 0.01284 0.01445 0.01649 0.02010 Eigenvalues --- 0.02037 0.02361 0.03451 0.03506 0.05321 Eigenvalues --- 0.05938 0.09954 0.10092 0.10315 0.12541 Eigenvalues --- 0.12542 0.15998 0.16000 0.16000 0.21935 Eigenvalues --- 0.22000 0.22288 0.29875 0.31409 0.32046 Eigenvalues --- 0.32363 0.32509 0.32510 0.32511 0.34923 Eigenvalues --- 0.34952 0.35060 0.35064 0.36455 0.54239 Eigenvalues --- 0.54287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.13948367D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14534 -0.14903 0.00369 Iteration 1 RMS(Cart)= 0.00026428 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94890 0.00012 0.00013 0.00030 0.00043 2.94933 R2 2.85532 -0.00007 -0.00015 -0.00011 -0.00026 2.85506 R3 2.07752 0.00002 0.00004 0.00001 0.00005 2.07757 R4 2.07754 0.00002 0.00004 0.00002 0.00006 2.07761 R5 2.85532 -0.00007 -0.00015 -0.00011 -0.00026 2.85506 R6 2.07752 0.00002 0.00004 0.00001 0.00005 2.07757 R7 2.07755 0.00002 0.00004 0.00002 0.00006 2.07761 R8 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R9 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R10 2.77268 -0.00009 -0.00018 -0.00017 -0.00035 2.77233 R11 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R12 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R13 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R14 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 A1 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01548 A2 1.91622 0.00000 0.00000 -0.00004 -0.00004 1.91618 A3 1.91628 0.00000 0.00000 -0.00003 -0.00002 1.91626 A4 1.89021 0.00001 -0.00010 0.00024 0.00014 1.89035 A5 1.89014 0.00001 -0.00011 0.00021 0.00011 1.89025 A6 1.82562 -0.00001 0.00024 -0.00035 -0.00010 1.82552 A7 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01548 A8 1.91622 0.00000 0.00000 -0.00004 -0.00004 1.91618 A9 1.91627 0.00000 0.00001 -0.00002 -0.00002 1.91625 A10 1.89021 0.00001 -0.00010 0.00024 0.00013 1.89035 A11 1.89014 0.00001 -0.00011 0.00022 0.00011 1.89025 A12 1.82562 -0.00001 0.00024 -0.00035 -0.00010 1.82552 A13 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A14 2.03318 -0.00001 0.00011 -0.00006 0.00005 2.03323 A15 2.10016 -0.00001 -0.00012 -0.00002 -0.00014 2.10002 A16 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A17 2.10050 -0.00004 -0.00023 -0.00016 -0.00039 2.10011 A18 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A19 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A20 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A21 2.10050 -0.00004 -0.00023 -0.00016 -0.00039 2.10011 A22 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A23 2.03318 -0.00001 0.00011 -0.00006 0.00005 2.03323 A24 2.10016 -0.00001 -0.00012 -0.00002 -0.00014 2.10002 D1 0.00138 0.00000 0.00005 0.00047 0.00052 0.00189 D2 2.14405 0.00001 -0.00010 0.00070 0.00060 2.14465 D3 -2.14123 0.00000 0.00020 0.00025 0.00045 -2.14079 D4 2.14404 0.00001 -0.00010 0.00071 0.00061 2.14465 D5 -1.99647 0.00001 -0.00024 0.00094 0.00070 -1.99578 D6 0.00143 0.00000 0.00005 0.00049 0.00054 0.00197 D7 -2.14124 0.00000 0.00020 0.00025 0.00045 -2.14079 D8 0.00143 0.00000 0.00005 0.00049 0.00054 0.00197 D9 1.99933 -0.00001 0.00035 0.00003 0.00038 1.99971 D10 -0.00099 0.00000 -0.00004 -0.00034 -0.00038 -0.00137 D11 3.14082 0.00000 -0.00003 -0.00027 -0.00030 3.14052 D12 -2.15740 0.00000 0.00005 -0.00043 -0.00038 -2.15778 D13 0.98441 0.00000 0.00006 -0.00036 -0.00030 0.98411 D14 2.15544 0.00000 -0.00013 -0.00025 -0.00038 2.15505 D15 -0.98594 0.00000 -0.00012 -0.00018 -0.00030 -0.98624 D16 -0.00101 0.00000 -0.00003 -0.00034 -0.00037 -0.00138 D17 3.14080 0.00000 -0.00003 -0.00026 -0.00029 3.14051 D18 -2.15742 0.00000 0.00006 -0.00042 -0.00036 -2.15779 D19 0.98439 0.00000 0.00006 -0.00035 -0.00028 0.98410 D20 2.15541 0.00000 -0.00012 -0.00024 -0.00036 2.15505 D21 -0.98597 0.00000 -0.00012 -0.00017 -0.00028 -0.98625 D22 0.00010 0.00000 0.00000 0.00003 0.00003 0.00013 D23 -3.14142 0.00000 0.00001 0.00006 0.00006 -3.14136 D24 3.14147 0.00000 -0.00001 -0.00005 -0.00006 3.14141 D25 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D26 0.00042 0.00000 0.00002 0.00014 0.00016 0.00058 D27 -3.14125 0.00000 0.00001 0.00012 0.00013 -3.14112 D28 -3.14124 0.00000 0.00001 0.00011 0.00012 -3.14111 D29 0.00027 0.00000 0.00001 0.00009 0.00010 0.00038 D30 0.00008 0.00000 0.00001 0.00004 0.00004 0.00012 D31 3.14145 0.00000 0.00000 -0.00004 -0.00004 3.14141 D32 -3.14143 0.00000 0.00001 0.00006 0.00007 -3.14136 D33 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.283393D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5605 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.511 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.511 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0994 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3396 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0887 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = -0.0001 ! ! R11 R(4,10) 1.0876 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3396 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0876 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.4834 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.7913 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.7946 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.3011 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.2973 -DE/DX = 0.0 ! ! A6 A(7,1,13) 104.6004 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4834 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.7915 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.7944 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.3013 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.2971 -DE/DX = 0.0 ! ! A12 A(8,2,14) 104.6004 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.1769 -DE/DX = 0.0 ! ! A14 A(2,3,9) 116.4926 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.3305 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.3397 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.3496 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.3107 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.3397 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.3107 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.3496 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.1769 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.4926 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3305 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0789 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 122.8449 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -122.6837 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.8444 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -114.3896 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0818 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -122.6842 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0818 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 114.5532 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.0567 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.9556 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -123.6097 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 56.4026 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 123.4975 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -56.4902 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0578 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 179.9546 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -123.6112 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 56.4011 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 123.496 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -56.4916 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0057 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -179.9903 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 179.9929 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.0031 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0242 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -179.9804 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -179.9797 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.0157 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.0046 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 179.9918 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -179.9907 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228286 -0.780301 -0.000359 2 6 0 -1.228357 0.780191 0.000402 3 6 0 0.135580 1.430347 -0.000247 4 6 0 1.279729 0.733678 -0.000265 5 6 0 1.279795 -0.733562 0.000231 6 6 0 0.135710 -1.430334 0.000237 7 1 0 -1.788693 -1.152994 0.868938 8 1 0 -1.788837 1.152837 -0.868867 9 1 0 0.154706 2.518865 -0.000503 10 1 0 2.237178 1.249497 -0.000587 11 1 0 2.237291 -1.249294 0.000521 12 1 0 0.154934 -2.518851 0.000475 13 1 0 -1.787486 -1.152210 -0.870782 14 1 0 -1.787550 1.152045 0.870853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560492 0.000000 3 C 2.597518 1.510969 0.000000 4 C 2.929552 2.508517 1.339561 0.000000 5 C 2.508517 2.929552 2.447800 1.467239 0.000000 6 C 1.510969 2.597518 2.860681 2.447800 1.339561 7 H 1.099378 2.192153 3.336459 3.705436 3.216550 8 H 2.192156 1.099378 2.129529 3.216560 3.705447 9 H 3.577313 2.221678 1.088687 2.110112 3.441527 10 H 4.016158 3.497167 2.109364 1.087556 2.202068 11 H 3.497167 4.016158 3.405534 2.202068 1.087556 12 H 2.221678 3.577313 3.949245 3.441527 2.110112 13 H 1.099389 2.192204 3.335508 3.704346 3.215920 14 H 2.192201 1.099390 2.129483 3.215910 3.704335 6 7 8 9 10 6 C 0.000000 7 H 2.129527 0.000000 8 H 3.336464 2.887356 0.000000 9 H 3.949245 4.244441 2.529318 0.000000 10 H 3.405534 4.768194 4.119715 2.438849 0.000000 11 H 2.109364 4.119705 4.768205 4.305367 2.498791 12 H 1.088687 2.529324 4.244443 5.037717 4.305367 13 H 2.129486 1.739721 2.305048 4.243382 4.766902 14 H 3.335503 2.305040 1.739721 2.529786 4.119143 11 12 13 14 11 H 0.000000 12 H 2.438849 0.000000 13 H 4.119153 2.529781 0.000000 14 H 4.766891 4.243380 2.888405 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225515 -0.780248 -0.000360 2 6 0 -1.225518 0.780244 0.000401 3 6 0 0.138448 1.430341 -0.000248 4 6 0 1.282566 0.733621 -0.000266 5 6 0 1.282568 -0.733618 0.000230 6 6 0 0.138453 -1.430340 0.000236 7 1 0 -1.785938 -1.152916 0.868937 8 1 0 -1.785981 1.152915 -0.868868 9 1 0 0.157621 2.518858 -0.000504 10 1 0 2.240038 1.249399 -0.000588 11 1 0 2.240041 -1.249392 0.000520 12 1 0 0.157629 -2.518858 0.000474 13 1 0 -1.784731 -1.152132 -0.870783 14 1 0 -1.784695 1.152123 0.870852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053067 4.9556098 2.5673410 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25180 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71271 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93485 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47630 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44279 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051474 0.340491 -0.026124 -0.032058 -0.023988 0.371688 2 C 0.340491 5.051474 0.371688 -0.023988 -0.032058 -0.026124 3 C -0.026124 0.371688 4.899045 0.677132 -0.030216 -0.029682 4 C -0.032058 -0.023988 0.677132 4.826968 0.418838 -0.030216 5 C -0.023988 -0.032058 -0.030216 0.418838 4.826968 0.677132 6 C 0.371688 -0.026124 -0.029682 -0.030216 0.677132 4.899045 7 H 0.366629 -0.030792 0.001564 0.001407 -0.001522 -0.033722 8 H -0.030792 0.366628 -0.033721 -0.001522 0.001407 0.001564 9 H 0.004236 -0.054510 0.359981 -0.036252 0.005726 0.000067 10 H -0.000127 0.006708 -0.051083 0.362070 -0.049076 0.006266 11 H 0.006708 -0.000127 0.006266 -0.049076 0.362070 -0.051083 12 H -0.054510 0.004236 0.000067 0.005726 -0.036252 0.359981 13 H 0.366621 -0.030796 0.001555 0.001412 -0.001543 -0.033742 14 H -0.030797 0.366621 -0.033743 -0.001544 0.001412 0.001555 7 8 9 10 11 12 1 C 0.366629 -0.030792 0.004236 -0.000127 0.006708 -0.054510 2 C -0.030792 0.366628 -0.054510 0.006708 -0.000127 0.004236 3 C 0.001564 -0.033721 0.359981 -0.051083 0.006266 0.000067 4 C 0.001407 -0.001522 -0.036252 0.362070 -0.049076 0.005726 5 C -0.001522 0.001407 0.005726 -0.049076 0.362070 -0.036252 6 C -0.033722 0.001564 0.000067 0.006266 -0.051083 0.359981 7 H 0.597641 0.004587 -0.000126 0.000012 -0.000178 -0.000523 8 H 0.004587 0.597641 -0.000523 -0.000178 0.000012 -0.000126 9 H -0.000126 -0.000523 0.608617 -0.008819 -0.000156 0.000008 10 H 0.000012 -0.000178 -0.008819 0.619946 -0.005896 -0.000156 11 H -0.000178 0.000012 -0.000156 -0.005896 0.619946 -0.008819 12 H -0.000523 -0.000126 0.000008 -0.000156 -0.008819 0.608617 13 H -0.042278 -0.011781 -0.000126 0.000012 -0.000179 -0.000509 14 H -0.011782 -0.042278 -0.000509 -0.000179 0.000012 -0.000126 13 14 1 C 0.366621 -0.030797 2 C -0.030796 0.366621 3 C 0.001555 -0.033743 4 C 0.001412 -0.001544 5 C -0.001543 0.001412 6 C -0.033742 0.001555 7 H -0.042278 -0.011782 8 H -0.011781 -0.042278 9 H -0.000126 -0.000509 10 H 0.000012 -0.000179 11 H -0.000179 0.000012 12 H -0.000509 -0.000126 13 H 0.597651 0.004598 14 H 0.004598 0.597651 Mulliken charges: 1 1 C -0.309449 2 C -0.309449 3 C -0.112728 4 C -0.118899 5 C -0.118899 6 C -0.112728 7 H 0.149083 8 H 0.149083 9 H 0.122386 10 H 0.120501 11 H 0.120501 12 H 0.122386 13 H 0.149106 14 H 0.149107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011260 2 C -0.011260 3 C 0.009658 4 C 0.001602 5 C 0.001602 6 C 0.009658 Electronic spatial extent (au): = 519.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5925 YY= 1.2288 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6043 YYYY= -307.5752 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0021 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0022 ZZZY= 0.0150 XXYY= -106.5958 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0042 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782287193D+02 E-N=-9.739505494764D+02 KE= 2.310633771240D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RB3LYP|6-31G(d)|C6H8|HDA14|26-Jan- 2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-1.228286447,-0.7803014311,- 0.0003587648|C,-1.2283569796,0.7801907745,0.0004015744|C,0.1355804347, 1.4303466189,-0.0002473391|C,1.2797288909,0.7336775047,-0.0002651162|C ,1.2797952477,-0.7335615645,0.000231236|C,0.1357097927,-1.4303340656,0 .0002368555|H,-1.7886930859,-1.1529941374,0.8689378127|H,-1.7888370462 ,1.1528368669,-0.8688674009|H,0.1547060703,2.518865375,-0.0005033876|H ,2.237177698,1.2494968471,-0.0005867137|H,2.2372906618,-1.2492943945,0 .0005210752|H,0.154933777,-2.5188510836,0.0004748173|H,-1.787485805,-1 .1522100284,-0.8707822998|H,-1.7875502094,1.152044718,0.870852651||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RMSD=3.699e-009|RMSF=6 .568e-005|Dipole=-0.2156121,-0.0000098,0.000003|Quadrupole=1.1840029,0 .9135653,-2.0975681,0.000012,-0.0000532,-0.000539|PG=C01 [X(C6H8)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 26 14:16:52 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\cyclohexadiene_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.228286447,-0.7803014311,-0.0003587648 C,0,-1.2283569796,0.7801907745,0.0004015744 C,0,0.1355804347,1.4303466189,-0.0002473391 C,0,1.2797288909,0.7336775047,-0.0002651162 C,0,1.2797952477,-0.7335615645,0.000231236 C,0,0.1357097927,-1.4303340656,0.0002368555 H,0,-1.7886930859,-1.1529941374,0.8689378127 H,0,-1.7888370462,1.1528368669,-0.8688674009 H,0,0.1547060703,2.518865375,-0.0005033876 H,0,2.237177698,1.2494968471,-0.0005867137 H,0,2.2372906618,-1.2492943945,0.0005210752 H,0,0.154933777,-2.5188510836,0.0004748173 H,0,-1.787485805,-1.1522100284,-0.8707822998 H,0,-1.7875502094,1.152044718,0.870852651 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5605 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0994 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0994 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3396 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0876 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3396 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0876 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.4834 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.7913 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.7946 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.3011 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.2973 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 104.6004 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.4834 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.7915 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.7944 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.3013 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 108.2971 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 104.6004 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.1769 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 116.4926 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.3305 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.3397 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.3496 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 118.3107 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.3397 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.3107 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.3496 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.1769 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 116.4926 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.3305 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0789 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 122.8449 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -122.6837 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 122.8444 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -114.3896 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0818 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -122.6842 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0818 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 114.5532 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0567 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.9556 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -123.6097 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 56.4026 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) 123.4975 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) -56.4902 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0578 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 179.9546 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -123.6112 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 56.4011 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) 123.496 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,9) -56.4916 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0057 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) -179.9903 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 179.9929 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -0.0031 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0242 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -179.9804 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -179.9797 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.0157 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 0.0046 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 179.9918 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -179.9907 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.0035 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 -1.228286 -0.780301 -0.000359 2 6 0 -1.228357 0.780191 0.000402 3 6 0 0.135580 1.430347 -0.000247 4 6 0 1.279729 0.733678 -0.000265 5 6 0 1.279795 -0.733562 0.000231 6 6 0 0.135710 -1.430334 0.000237 7 1 0 -1.788693 -1.152994 0.868938 8 1 0 -1.788837 1.152837 -0.868867 9 1 0 0.154706 2.518865 -0.000503 10 1 0 2.237178 1.249497 -0.000587 11 1 0 2.237291 -1.249294 0.000521 12 1 0 0.154934 -2.518851 0.000475 13 1 0 -1.787486 -1.152210 -0.870782 14 1 0 -1.787550 1.152045 0.870853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560492 0.000000 3 C 2.597518 1.510969 0.000000 4 C 2.929552 2.508517 1.339561 0.000000 5 C 2.508517 2.929552 2.447800 1.467239 0.000000 6 C 1.510969 2.597518 2.860681 2.447800 1.339561 7 H 1.099378 2.192153 3.336459 3.705436 3.216550 8 H 2.192156 1.099378 2.129529 3.216560 3.705447 9 H 3.577313 2.221678 1.088687 2.110112 3.441527 10 H 4.016158 3.497167 2.109364 1.087556 2.202068 11 H 3.497167 4.016158 3.405534 2.202068 1.087556 12 H 2.221678 3.577313 3.949245 3.441527 2.110112 13 H 1.099389 2.192204 3.335508 3.704346 3.215920 14 H 2.192201 1.099390 2.129483 3.215910 3.704335 6 7 8 9 10 6 C 0.000000 7 H 2.129527 0.000000 8 H 3.336464 2.887356 0.000000 9 H 3.949245 4.244441 2.529318 0.000000 10 H 3.405534 4.768194 4.119715 2.438849 0.000000 11 H 2.109364 4.119705 4.768205 4.305367 2.498791 12 H 1.088687 2.529324 4.244443 5.037717 4.305367 13 H 2.129486 1.739721 2.305048 4.243382 4.766902 14 H 3.335503 2.305040 1.739721 2.529786 4.119143 11 12 13 14 11 H 0.000000 12 H 2.438849 0.000000 13 H 4.119153 2.529781 0.000000 14 H 4.766891 4.243380 2.888405 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225515 -0.780248 -0.000360 2 6 0 -1.225518 0.780244 0.000401 3 6 0 0.138448 1.430341 -0.000248 4 6 0 1.282566 0.733621 -0.000266 5 6 0 1.282568 -0.733618 0.000230 6 6 0 0.138453 -1.430340 0.000236 7 1 0 -1.785938 -1.152916 0.868937 8 1 0 -1.785981 1.152915 -0.868868 9 1 0 0.157621 2.518858 -0.000504 10 1 0 2.240038 1.249399 -0.000588 11 1 0 2.240041 -1.249392 0.000520 12 1 0 0.157629 -2.518858 0.000474 13 1 0 -1.784731 -1.152132 -0.870783 14 1 0 -1.784695 1.152123 0.870852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053067 4.9556098 2.5673410 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782287193 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\cyclohexadiene_b3lyp.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=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415879319 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.96D+01 7.09D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.03D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.71D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.00D-08 7.38D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.86D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.81D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25180 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71271 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93485 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47630 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44279 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051474 0.340491 -0.026124 -0.032058 -0.023988 0.371687 2 C 0.340491 5.051474 0.371688 -0.023988 -0.032058 -0.026124 3 C -0.026124 0.371688 4.899045 0.677132 -0.030216 -0.029682 4 C -0.032058 -0.023988 0.677132 4.826968 0.418838 -0.030216 5 C -0.023988 -0.032058 -0.030216 0.418838 4.826968 0.677132 6 C 0.371687 -0.026124 -0.029682 -0.030216 0.677132 4.899045 7 H 0.366629 -0.030792 0.001564 0.001407 -0.001522 -0.033722 8 H -0.030792 0.366628 -0.033721 -0.001522 0.001407 0.001564 9 H 0.004236 -0.054510 0.359981 -0.036252 0.005726 0.000067 10 H -0.000127 0.006708 -0.051083 0.362070 -0.049076 0.006266 11 H 0.006708 -0.000127 0.006266 -0.049076 0.362070 -0.051083 12 H -0.054510 0.004236 0.000067 0.005726 -0.036252 0.359981 13 H 0.366621 -0.030796 0.001555 0.001412 -0.001543 -0.033742 14 H -0.030797 0.366621 -0.033743 -0.001544 0.001412 0.001555 7 8 9 10 11 12 1 C 0.366629 -0.030792 0.004236 -0.000127 0.006708 -0.054510 2 C -0.030792 0.366628 -0.054510 0.006708 -0.000127 0.004236 3 C 0.001564 -0.033721 0.359981 -0.051083 0.006266 0.000067 4 C 0.001407 -0.001522 -0.036252 0.362070 -0.049076 0.005726 5 C -0.001522 0.001407 0.005726 -0.049076 0.362070 -0.036252 6 C -0.033722 0.001564 0.000067 0.006266 -0.051083 0.359981 7 H 0.597641 0.004587 -0.000126 0.000012 -0.000178 -0.000523 8 H 0.004587 0.597641 -0.000523 -0.000178 0.000012 -0.000126 9 H -0.000126 -0.000523 0.608617 -0.008819 -0.000156 0.000008 10 H 0.000012 -0.000178 -0.008819 0.619947 -0.005896 -0.000156 11 H -0.000178 0.000012 -0.000156 -0.005896 0.619947 -0.008819 12 H -0.000523 -0.000126 0.000008 -0.000156 -0.008819 0.608617 13 H -0.042278 -0.011781 -0.000126 0.000012 -0.000179 -0.000509 14 H -0.011782 -0.042278 -0.000509 -0.000179 0.000012 -0.000126 13 14 1 C 0.366621 -0.030797 2 C -0.030796 0.366621 3 C 0.001555 -0.033743 4 C 0.001412 -0.001544 5 C -0.001543 0.001412 6 C -0.033742 0.001555 7 H -0.042278 -0.011782 8 H -0.011781 -0.042278 9 H -0.000126 -0.000509 10 H 0.000012 -0.000179 11 H -0.000179 0.000012 12 H -0.000509 -0.000126 13 H 0.597651 0.004598 14 H 0.004598 0.597651 Mulliken charges: 1 1 C -0.309450 2 C -0.309450 3 C -0.112728 4 C -0.118899 5 C -0.118899 6 C -0.112728 7 H 0.149083 8 H 0.149083 9 H 0.122386 10 H 0.120501 11 H 0.120501 12 H 0.122386 13 H 0.149106 14 H 0.149107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011260 2 C -0.011260 3 C 0.009658 4 C 0.001602 5 C 0.001602 6 C 0.009658 APT charges: 1 1 C 0.086319 2 C 0.086319 3 C -0.011285 4 C 0.006833 5 C 0.006833 6 C -0.011285 7 H -0.035710 8 H -0.035710 9 H -0.010294 10 H -0.000126 11 H -0.000126 12 H -0.010294 13 H -0.035737 14 H -0.035737 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014873 2 C 0.014873 3 C -0.021580 4 C 0.006707 5 C 0.006707 6 C -0.021580 Electronic spatial extent (au): = 519.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5925 YY= 1.2288 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6043 YYYY= -307.5752 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0021 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0022 ZZZY= 0.0150 XXYY= -106.5958 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0042 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782287193D+02 E-N=-9.739505497205D+02 KE= 2.310633771861D+02 Exact polarizability: 69.977 0.000 70.222 -0.001 -0.005 33.032 Approx polarizability: 105.735 0.000 105.372 -0.001 -0.008 48.424 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 --- -153.9789 -9.2144 -3.6827 -0.0004 0.0001 0.0008 Low frequencies --- 1.9466 292.3242 479.2349 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633286 1.0548714 3.8638021 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 -- -153.9780 292.3242 479.2349 Red. masses -- 1.6720 2.3099 2.1419 Frc consts -- 0.0234 0.1163 0.2898 IR Inten -- 0.0000 0.1091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 2 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 0.14 4 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 5 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.18 6 6 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 -0.14 7 1 0.24 0.15 0.36 -0.24 -0.03 -0.22 0.23 -0.01 0.12 8 1 0.24 -0.15 -0.36 0.24 -0.03 -0.22 0.23 0.01 -0.12 9 1 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 -0.06 10 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 11 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 0.56 12 1 0.00 0.00 -0.15 0.00 0.00 0.47 0.00 0.00 0.06 13 1 -0.24 -0.15 0.36 0.24 0.03 -0.22 -0.23 0.01 0.12 14 1 -0.24 0.15 -0.36 -0.24 0.03 -0.22 -0.23 -0.01 -0.12 4 5 6 A A A Frequencies -- 524.4571 584.3322 654.1278 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8354 0.3285 54.7994 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.23 0.00 0.21 -0.07 0.00 0.00 0.00 0.03 2 6 -0.22 0.23 0.00 0.21 0.07 0.00 0.00 0.00 0.03 3 6 -0.16 -0.05 0.00 0.01 0.38 0.00 0.00 0.00 0.04 4 6 -0.21 -0.20 0.00 -0.23 0.04 0.00 0.00 0.00 0.03 5 6 0.21 -0.20 0.00 -0.23 -0.04 0.00 0.00 0.00 0.03 6 6 0.16 -0.05 0.00 0.01 -0.38 0.00 0.00 0.00 0.04 7 1 0.24 0.15 -0.02 0.09 0.08 -0.01 -0.19 -0.07 -0.13 8 1 -0.24 0.15 -0.02 0.09 -0.08 0.01 0.19 -0.07 -0.13 9 1 0.17 -0.06 0.00 0.07 0.38 0.00 0.00 0.00 -0.46 10 1 -0.30 -0.04 0.00 -0.07 -0.26 0.00 0.00 0.00 -0.41 11 1 0.30 -0.04 0.00 -0.07 0.26 0.00 0.00 0.00 -0.41 12 1 -0.17 -0.06 0.00 0.07 -0.38 0.00 0.00 0.00 -0.46 13 1 0.24 0.15 0.02 0.09 0.08 0.01 0.19 0.07 -0.13 14 1 -0.24 0.15 0.02 0.09 -0.08 -0.01 -0.19 0.07 -0.13 7 8 9 A A A Frequencies -- 785.4370 830.8494 840.8103 Red. masses -- 1.4792 4.2849 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.24 0.21 0.00 0.00 0.00 0.09 2 6 0.00 0.00 0.04 0.24 -0.21 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.02 -0.12 -0.15 0.00 0.00 0.00 -0.08 4 6 0.00 0.00 0.14 -0.11 -0.02 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 -0.14 -0.11 0.02 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 -0.02 -0.12 0.15 0.00 0.00 0.00 -0.08 7 1 0.11 0.00 0.03 0.20 0.22 -0.02 -0.22 -0.34 -0.19 8 1 0.11 0.00 -0.03 0.20 -0.22 0.02 0.22 -0.34 -0.19 9 1 0.00 0.00 -0.62 -0.35 -0.15 0.00 0.00 0.00 0.14 10 1 0.00 0.00 -0.27 -0.16 0.04 0.00 0.00 0.00 0.26 11 1 0.00 0.00 0.27 -0.16 -0.04 0.00 0.00 0.00 0.26 12 1 0.00 0.00 0.62 -0.35 0.15 0.00 0.00 0.00 0.14 13 1 -0.11 0.00 0.03 0.20 0.22 0.02 0.22 0.34 -0.19 14 1 -0.11 0.00 -0.03 0.20 -0.22 -0.02 -0.22 0.34 -0.19 10 11 12 A A A Frequencies -- 920.7749 964.8270 972.5546 Red. masses -- 2.2472 2.9146 6.0921 Frc consts -- 1.1226 1.5985 3.3950 IR Inten -- 10.7504 0.7044 4.4380 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 0.00 -0.03 0.10 0.00 0.25 0.10 0.00 2 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 -0.25 0.10 0.00 3 6 0.09 0.15 0.00 -0.05 0.11 0.00 0.02 -0.25 0.00 4 6 0.04 -0.04 0.00 0.12 0.22 0.00 0.28 0.15 0.00 5 6 -0.04 -0.04 0.00 0.12 -0.22 0.00 -0.28 0.15 0.00 6 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 -0.02 -0.25 0.00 7 1 0.26 -0.27 -0.01 -0.08 0.14 -0.01 0.19 0.11 -0.03 8 1 -0.26 -0.27 -0.01 -0.08 -0.14 0.01 -0.19 0.11 -0.03 9 1 0.24 0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 10 1 0.16 -0.25 0.00 0.05 0.37 0.00 0.31 0.08 0.00 11 1 -0.16 -0.25 0.00 0.05 -0.37 0.00 -0.31 0.08 0.00 12 1 -0.24 0.15 0.00 -0.45 -0.12 0.00 0.09 -0.24 0.00 13 1 0.25 -0.27 0.01 -0.07 0.14 0.01 0.19 0.10 0.03 14 1 -0.25 -0.27 0.01 -0.07 -0.14 -0.01 -0.19 0.10 0.03 13 14 15 A A A Frequencies -- 982.6448 996.7768 1041.0878 Red. masses -- 1.2389 1.2148 1.9502 Frc consts -- 0.7048 0.7111 1.2454 IR Inten -- 0.3832 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.17 2 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.17 3 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.12 4 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.02 5 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.02 6 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.12 7 1 0.02 -0.03 -0.01 0.07 0.00 0.02 -0.40 -0.10 -0.14 8 1 -0.02 -0.03 -0.01 0.07 0.00 -0.02 -0.40 0.10 0.14 9 1 0.00 0.00 0.46 0.00 0.00 -0.40 0.00 0.00 -0.25 10 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 -0.09 11 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 0.09 12 1 0.00 0.00 0.46 0.00 0.00 0.40 0.00 0.00 0.25 13 1 -0.02 0.03 -0.01 -0.07 0.00 0.02 0.40 0.10 -0.14 14 1 0.02 0.03 -0.01 -0.07 0.00 -0.02 0.40 -0.10 0.14 16 17 18 A A A Frequencies -- 1096.3617 1205.5628 1221.3281 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3924 0.8715 0.9596 IR Inten -- 2.1154 0.5563 0.0523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.16 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.07 -0.16 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 0.06 0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 4 6 0.01 -0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.01 0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 6 6 0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 7 1 -0.16 0.29 -0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 8 1 -0.16 -0.29 0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 9 1 0.12 0.05 0.00 0.45 -0.01 0.00 0.54 -0.05 0.00 10 1 0.20 -0.42 0.00 -0.22 0.39 0.00 -0.21 0.38 0.00 11 1 0.20 0.42 0.00 -0.22 -0.39 0.00 0.21 0.38 0.00 12 1 0.12 -0.05 0.00 0.45 0.01 0.00 -0.54 -0.05 0.00 13 1 -0.16 0.29 0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 14 1 -0.16 -0.29 -0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 19 20 21 A A A Frequencies -- 1240.1079 1301.4894 1368.6995 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0043 1.0784 1.8112 IR Inten -- 2.3409 0.0000 0.0248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.06 0.13 0.00 2 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.06 -0.13 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.06 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 6 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.06 -0.04 0.00 7 1 -0.31 0.38 0.00 0.19 -0.46 -0.02 0.28 -0.34 0.02 8 1 0.31 0.38 0.00 0.19 0.46 0.02 0.28 0.34 -0.02 9 1 0.00 0.00 0.07 0.00 0.00 0.02 0.15 0.04 0.00 10 1 0.00 0.00 0.07 0.00 0.00 0.03 -0.14 0.18 0.00 11 1 0.00 0.00 0.07 0.00 0.00 -0.03 -0.14 -0.18 0.00 12 1 0.00 0.00 0.07 0.00 0.00 -0.02 0.15 -0.04 0.00 13 1 0.31 -0.38 0.00 -0.18 0.46 -0.02 0.28 -0.35 -0.02 14 1 -0.31 -0.38 0.00 -0.18 -0.46 0.02 0.28 0.35 0.01 22 23 24 A A A Frequencies -- 1377.9598 1416.8683 1462.7628 Red. masses -- 1.3116 1.5855 1.6536 Frc consts -- 1.4673 1.8754 2.0846 IR Inten -- 1.1760 0.9143 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.00 -0.10 0.05 0.00 -0.01 -0.01 0.00 2 6 0.06 0.08 0.00 0.10 0.05 0.00 -0.01 0.01 0.00 3 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 0.09 0.04 0.00 4 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 -0.14 0.00 5 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 0.14 0.00 6 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 0.09 -0.04 0.00 7 1 0.21 -0.31 0.01 0.16 -0.21 0.05 -0.10 0.05 -0.02 8 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 -0.10 -0.05 0.02 9 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 -0.50 0.04 0.00 10 1 -0.14 0.26 0.00 0.24 -0.41 0.00 -0.27 0.35 0.00 11 1 0.14 0.26 0.00 -0.24 -0.41 0.00 -0.27 -0.35 0.00 12 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 -0.50 -0.04 0.00 13 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 -0.10 0.05 0.02 14 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 -0.10 -0.05 -0.02 25 26 27 A A A Frequencies -- 1503.6594 1526.5723 1687.7407 Red. masses -- 1.0786 1.0980 6.7148 Frc consts -- 1.4369 1.5076 11.2692 IR Inten -- 0.4699 4.2474 4.1546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.05 -0.04 0.00 -0.02 -0.03 0.00 2 6 0.03 -0.04 0.00 -0.05 0.04 0.00 -0.02 0.03 0.00 3 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.32 -0.16 0.00 4 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.24 0.26 0.00 5 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.24 -0.26 0.00 6 6 0.00 0.01 0.00 0.01 0.01 0.00 0.32 0.16 0.00 7 1 0.30 0.24 0.31 0.30 0.24 0.32 -0.22 0.09 -0.08 8 1 -0.30 0.24 0.31 0.30 -0.24 -0.32 -0.22 -0.09 0.08 9 1 0.00 0.01 0.00 -0.05 0.00 0.00 -0.24 -0.18 0.00 10 1 -0.02 0.05 0.00 -0.01 0.01 0.00 -0.06 -0.15 0.00 11 1 0.02 0.05 0.00 -0.01 -0.01 0.00 -0.06 0.15 0.00 12 1 0.00 0.01 0.00 -0.05 0.00 0.00 -0.24 0.18 0.00 13 1 0.31 0.24 -0.31 0.30 0.24 -0.32 -0.22 0.09 0.08 14 1 -0.31 0.24 -0.31 0.30 -0.24 0.32 -0.22 -0.09 -0.08 28 29 30 A A A Frequencies -- 1743.7270 3011.9293 3023.1894 Red. masses -- 5.4744 1.0606 1.1033 Frc consts -- 9.8071 5.6685 5.9412 IR Inten -- 1.1682 30.9185 0.0169 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.04 0.03 0.00 0.00 0.00 -0.07 2 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 0.07 3 6 0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 0.01 0.06 -0.24 -0.16 0.41 -0.25 -0.16 0.38 8 1 -0.12 0.01 0.06 0.24 -0.16 0.41 -0.25 0.16 -0.38 9 1 -0.26 -0.16 0.00 0.00 0.02 0.00 0.00 0.00 0.00 10 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 -0.16 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 1 0.12 0.01 -0.06 -0.24 -0.16 -0.41 0.26 0.17 0.40 14 1 -0.12 0.01 -0.06 0.24 -0.16 -0.41 0.26 -0.17 -0.40 31 32 33 A A A Frequencies -- 3027.7336 3049.7422 3161.2449 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7294 6.0371 6.3813 IR Inten -- 52.5920 52.9429 6.1132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 2 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 7 1 0.25 0.16 -0.41 0.26 0.17 -0.39 0.01 0.00 -0.01 8 1 0.25 -0.16 0.41 -0.26 0.17 -0.39 -0.01 0.00 -0.01 9 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.56 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.21 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.21 0.00 12 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 13 1 0.24 0.15 0.40 -0.26 -0.16 -0.39 0.01 0.00 0.01 14 1 0.24 -0.15 -0.40 0.26 -0.16 -0.39 -0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3165.5184 3183.0315 3195.6110 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2745 58.7238 27.9330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 5 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 6 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 7 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 8 1 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 9 1 0.01 0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 10 1 -0.26 -0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 11 1 -0.26 0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 12 1 0.01 -0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 13 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 14 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 ------------------- - 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.56556 364.18146 702.96124 X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00007 Z -0.00002 -0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24022 0.23783 0.12321 Rotational constants (GHZ): 5.00531 4.95561 2.56734 1 imaginary frequencies ignored. Zero-point vibrational energy 322041.2 (Joules/Mol) 76.96969 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.59 689.51 754.58 840.72 941.14 (Kelvin) 1130.07 1195.41 1209.74 1324.79 1388.17 1399.29 1413.80 1434.14 1497.89 1577.42 1734.53 1757.22 1784.24 1872.55 1969.25 1982.57 2038.55 2104.59 2163.43 2196.39 2428.28 2508.83 4333.49 4349.69 4356.23 4387.89 4548.32 4554.47 4579.67 4597.77 Zero-point correction= 0.122659 (Hartree/Particle) Thermal correction to Energy= 0.127255 Thermal correction to Enthalpy= 0.128200 Thermal correction to Gibbs Free Energy= 0.094847 Sum of electronic and zero-point Energies= -233.293220 Sum of electronic and thermal Energies= -233.288624 Sum of electronic and thermal Enthalpies= -233.287680 Sum of electronic and thermal Free Energies= -233.321033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.854 18.031 70.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.077 12.069 5.116 Vibration 1 0.688 1.688 1.460 Vibration 2 0.836 1.296 0.712 Vibration 3 0.879 1.196 0.600 Vibration 4 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.236403D-43 -43.626347 -100.453376 Total V=0 0.620522D+13 12.792757 29.456412 Vib (Bot) 0.771952D-56 -56.112410 -129.203599 Vib (Bot) 1 0.653351D+00 -0.184853 -0.425641 Vib (Bot) 2 0.349216D+00 -0.456906 -1.052066 Vib (Bot) 3 0.306514D+00 -0.513550 -1.182493 Vib (Bot) 4 0.259648D+00 -0.585616 -1.348430 Vib (V=0) 0.202626D+01 0.306694 0.706190 Vib (V=0) 1 0.132272D+01 0.121468 0.279690 Vib (V=0) 2 0.110988D+01 0.045275 0.104250 Vib (V=0) 3 0.108647D+01 0.036019 0.082937 Vib (V=0) 4 0.106340D+01 0.026696 0.061469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108758D+06 5.036463 11.596885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109701 -0.000138830 -0.000000640 2 6 0.000109668 0.000138813 0.000001011 3 6 -0.000134045 -0.000005227 -0.000002569 4 6 0.000093775 -0.000170968 0.000002737 5 6 0.000093771 0.000170997 -0.000002985 6 6 -0.000134109 0.000005220 0.000002522 7 1 -0.000027224 -0.000010455 0.000000384 8 1 -0.000027131 0.000010309 -0.000000576 9 1 0.000001622 0.000012225 -0.000001975 10 1 -0.000021352 0.000033551 -0.000000835 11 1 -0.000021342 -0.000033547 0.000000779 12 1 0.000001621 -0.000012231 0.000002339 13 1 -0.000022432 -0.000010026 -0.000006829 14 1 -0.000022522 0.000010170 0.000006636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170997 RMS 0.000065679 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115844 RMS 0.000028485 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 --- -0.00144 0.00705 0.01137 0.01738 0.01761 Eigenvalues --- 0.02549 0.02568 0.03734 0.04164 0.04389 Eigenvalues --- 0.04827 0.08264 0.08491 0.10460 0.11168 Eigenvalues --- 0.11297 0.11333 0.12589 0.12593 0.17645 Eigenvalues --- 0.17840 0.20989 0.25843 0.26938 0.29183 Eigenvalues --- 0.31796 0.32277 0.33142 0.33494 0.33786 Eigenvalues --- 0.35578 0.35579 0.35899 0.35902 0.58134 Eigenvalues --- 0.58807 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D9 D8 D6 D5 D7 1 0.26686 0.26684 0.26684 0.26682 0.26419 D3 D2 D4 D1 D10 1 0.26419 0.26417 0.26417 0.26152 -0.18979 Angle between quadratic step and forces= 75.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063087 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94890 0.00012 0.00000 0.00053 0.00053 2.94943 R2 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R3 2.07752 0.00002 0.00000 0.00005 0.00005 2.07757 R4 2.07754 0.00002 0.00000 0.00009 0.00009 2.07763 R5 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R6 2.07752 0.00002 0.00000 0.00005 0.00005 2.07757 R7 2.07755 0.00002 0.00000 0.00009 0.00009 2.07763 R8 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R9 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R10 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R11 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R12 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R13 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R14 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 A1 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A2 1.91622 0.00000 0.00000 -0.00009 -0.00009 1.91613 A3 1.91628 0.00000 0.00000 -0.00002 -0.00002 1.91626 A4 1.89021 0.00001 0.00000 0.00022 0.00022 1.89044 A5 1.89014 0.00001 0.00000 0.00017 0.00017 1.89031 A6 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A7 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A8 1.91622 0.00000 0.00000 -0.00010 -0.00010 1.91613 A9 1.91627 0.00000 0.00000 -0.00001 -0.00001 1.91626 A10 1.89021 0.00001 0.00000 0.00022 0.00022 1.89044 A11 1.89014 0.00001 0.00000 0.00017 0.00017 1.89031 A12 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A13 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A14 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03323 A15 2.10016 -0.00001 0.00000 -0.00014 -0.00014 2.10002 A16 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A17 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A18 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A19 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A20 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A21 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A22 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A23 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03323 A24 2.10016 -0.00001 0.00000 -0.00014 -0.00014 2.10002 D1 0.00138 0.00000 0.00000 0.00139 0.00139 0.00277 D2 2.14405 0.00001 0.00000 0.00155 0.00155 2.14560 D3 -2.14123 0.00000 0.00000 0.00124 0.00124 -2.14000 D4 2.14404 0.00001 0.00000 0.00156 0.00156 2.14560 D5 -1.99647 0.00001 0.00000 0.00171 0.00171 -1.99476 D6 0.00143 0.00000 0.00000 0.00140 0.00140 0.00283 D7 -2.14124 0.00000 0.00000 0.00125 0.00125 -2.14000 D8 0.00143 0.00000 0.00000 0.00140 0.00140 0.00283 D9 1.99933 -0.00001 0.00000 0.00109 0.00109 2.00042 D10 -0.00099 0.00000 0.00000 -0.00102 -0.00102 -0.00201 D11 3.14082 0.00000 0.00000 -0.00083 -0.00083 3.13998 D12 -2.15740 0.00000 0.00000 -0.00102 -0.00102 -2.15841 D13 0.98441 0.00000 0.00000 -0.00083 -0.00083 0.98358 D14 2.15544 0.00000 0.00000 -0.00097 -0.00097 2.15447 D15 -0.98594 0.00000 0.00000 -0.00078 -0.00078 -0.98672 D16 -0.00101 0.00000 0.00000 -0.00100 -0.00100 -0.00201 D17 3.14080 0.00000 0.00000 -0.00082 -0.00082 3.13998 D18 -2.15742 0.00000 0.00000 -0.00099 -0.00099 -2.15841 D19 0.98439 0.00000 0.00000 -0.00080 -0.00080 0.98358 D20 2.15541 0.00000 0.00000 -0.00094 -0.00094 2.15447 D21 -0.98597 0.00000 0.00000 -0.00076 -0.00076 -0.98672 D22 0.00010 0.00000 0.00000 0.00008 0.00008 0.00018 D23 -3.14142 0.00000 0.00000 0.00014 0.00014 -3.14129 D24 3.14147 0.00000 0.00000 -0.00011 -0.00011 3.14135 D25 -0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00011 D26 0.00042 0.00000 0.00000 0.00043 0.00043 0.00086 D27 -3.14125 0.00000 0.00000 0.00039 0.00039 -3.14086 D28 -3.14124 0.00000 0.00000 0.00038 0.00038 -3.14086 D29 0.00027 0.00000 0.00000 0.00033 0.00033 0.00061 D30 0.00008 0.00000 0.00000 0.00010 0.00010 0.00018 D31 3.14145 0.00000 0.00000 -0.00010 -0.00010 3.14135 D32 -3.14143 0.00000 0.00000 0.00014 0.00014 -3.14129 D33 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 26 14:19:10 2017.