Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7628. 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 28-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadie ne_b3lyp_631gd.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity int=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- cyclohexadiene b3lyp 631gd -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12086 -1.41901 0.04878 C -1.20218 -0.74779 -0.18458 C -1.20208 0.74794 0.18458 C 0.12105 1.41899 -0.04878 C 1.27128 0.72785 -0.08037 C 1.27119 -0.72801 0.08037 H -2.00139 1.26636 -0.37972 H -1.46219 -0.86601 -1.25934 H -2.00155 -1.2661 0.37972 H 0.08749 -2.49972 0.1594 H 0.08781 2.4997 -0.15942 H 2.23568 1.20808 -0.22624 H 2.23553 -1.20835 0.22624 H -1.46208 0.8662 1.25934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,10) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.5406 estimate D2E/DX2 ! ! R5 R(2,8) 1.1121 estimate D2E/DX2 ! ! R6 R(2,9) 1.1073 estimate D2E/DX2 ! ! R7 R(3,4) 1.5018 estimate D2E/DX2 ! ! R8 R(3,7) 1.1073 estimate D2E/DX2 ! ! R9 R(3,14) 1.1121 estimate D2E/DX2 ! ! R10 R(4,5) 1.3423 estimate D2E/DX2 ! ! R11 R(4,11) 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4647 estimate D2E/DX2 ! ! R13 R(5,12) 1.0872 estimate D2E/DX2 ! ! R14 R(6,13) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9078 estimate D2E/DX2 ! ! A2 A(2,1,10) 115.669 estimate D2E/DX2 ! ! A3 A(6,1,10) 122.3979 estimate D2E/DX2 ! ! A4 A(1,2,3) 113.3676 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.9771 estimate D2E/DX2 ! ! A6 A(1,2,9) 110.3396 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.5612 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4136 estimate D2E/DX2 ! ! A9 A(8,2,9) 105.9011 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.3678 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.4135 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.5612 estimate D2E/DX2 ! ! A13 A(4,3,7) 110.3394 estimate D2E/DX2 ! ! A14 A(4,3,14) 107.9772 estimate D2E/DX2 ! ! A15 A(7,3,14) 105.901 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.908 estimate D2E/DX2 ! ! A17 A(3,4,11) 115.669 estimate D2E/DX2 ! ! A18 A(5,4,11) 122.3977 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6075 estimate D2E/DX2 ! ! A20 A(4,5,12) 122.4025 estimate D2E/DX2 ! ! A21 A(6,5,12) 116.9898 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6075 estimate D2E/DX2 ! ! A23 A(1,6,13) 122.4026 estimate D2E/DX2 ! ! A24 A(5,6,13) 116.9898 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -23.4094 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 98.1677 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -146.5248 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 158.3785 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -80.0444 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 35.2631 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.5638 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -178.5834 estimate D2E/DX2 ! ! D9 D(10,1,6,5) 179.6552 estimate D2E/DX2 ! ! D10 D(10,1,6,13) -0.492 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 32.6387 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 156.2623 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -88.0473 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -88.0471 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 35.5765 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 151.2669 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 156.2624 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -80.114 estimate D2E/DX2 ! ! D19 D(9,2,3,14) 35.5764 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -23.4092 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 158.3775 estimate D2E/DX2 ! ! D22 D(7,3,4,5) -146.5246 estimate D2E/DX2 ! ! D23 D(7,3,4,11) 35.2622 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 98.168 estimate D2E/DX2 ! ! D25 D(14,3,4,11) -80.0452 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 1.5635 estimate D2E/DX2 ! ! D27 D(3,4,5,12) -178.5831 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 179.6562 estimate D2E/DX2 ! ! D29 D(11,4,5,12) -0.4905 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 10.6532 estimate D2E/DX2 ! ! D31 D(4,5,6,13) -169.2074 estimate D2E/DX2 ! ! D32 D(12,5,6,1) -169.2079 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 10.9315 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 0.120861 -1.419009 0.048780 2 6 0 -1.202182 -0.747788 -0.184583 3 6 0 -1.202084 0.747939 0.184583 4 6 0 0.121046 1.418990 -0.048778 5 6 0 1.271283 0.727848 -0.080374 6 6 0 1.271193 -0.728006 0.080373 7 1 0 -2.001385 1.266359 -0.379724 8 1 0 -1.462193 -0.866013 -1.259341 9 1 0 -2.001553 -1.266104 0.379723 10 1 0 0.087487 -2.499720 0.159402 11 1 0 0.087809 2.499703 -0.159415 12 1 0 2.235679 1.208078 -0.226239 13 1 0 2.235530 -1.208354 0.226244 14 1 0 -1.462083 0.866199 1.259341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501812 0.000000 3 C 2.542497 1.540611 0.000000 4 C 2.839675 2.542499 1.501812 0.000000 5 C 2.439087 2.882081 2.487599 1.342282 0.000000 6 C 1.342292 2.487605 2.882078 2.439080 1.464701 7 H 3.449456 2.175682 1.107287 2.153494 3.330159 8 H 2.126745 1.112065 2.181150 3.032053 3.376721 9 H 2.153496 1.107288 2.175684 3.449459 3.859921 10 H 1.086870 2.202462 3.494412 3.924379 3.446166 11 H 3.924378 3.494411 2.202461 1.086870 2.132212 12 H 3.383737 3.955507 3.492666 2.132522 1.087179 13 H 2.132532 3.492673 3.955504 3.383728 2.184643 14 H 3.032053 2.181151 1.112065 2.126746 3.047174 6 7 8 9 10 6 C 0.000000 7 H 3.859916 0.000000 8 H 3.047176 2.368853 0.000000 9 H 3.330169 2.643885 1.771303 0.000000 10 H 2.132223 4.340207 2.661454 2.436070 0.000000 11 H 3.446157 2.436063 3.865280 4.340208 5.009578 12 H 2.184643 4.240244 4.363876 4.943976 4.302466 13 H 1.087179 4.943971 3.999664 4.240255 2.507226 14 H 3.376722 1.771301 3.056848 2.368855 3.865287 11 12 13 14 11 H 0.000000 12 H 2.507211 0.000000 13 H 4.302456 2.458431 0.000000 14 H 2.661460 3.999659 4.363875 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 0.120867 1.419008 -0.048780 2 6 0 -1.202179 0.747793 0.184583 3 6 0 -1.202087 -0.747934 -0.184583 4 6 0 0.121040 -1.418991 0.048778 5 6 0 1.271280 -0.727854 0.080374 6 6 0 1.271196 0.728000 -0.080373 7 1 0 -2.001390 -1.266350 0.379724 8 1 0 -1.462189 0.866019 1.259341 9 1 0 -2.001547 1.266113 -0.379723 10 1 0 0.087498 2.499719 -0.159402 11 1 0 0.087798 -2.499704 0.159415 12 1 0 2.235674 -1.208088 0.226239 13 1 0 2.235535 1.208344 -0.226244 14 1 0 -1.462087 -0.866193 -1.259341 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833558 5.0087218 2.6463046 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 218.3739801316 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= 1.25D-03 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) = -233.417419552 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** 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 -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58447 -0.50004 -0.47832 -0.44086 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38387 -0.36356 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13411 0.13700 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21603 Alpha virt. eigenvalues -- 0.23696 0.26269 0.26642 0.34702 0.42526 Alpha virt. eigenvalues -- 0.48709 0.50166 0.52890 0.54721 0.58423 Alpha virt. eigenvalues -- 0.58821 0.60856 0.61081 0.63701 0.64830 Alpha virt. eigenvalues -- 0.65613 0.66084 0.71688 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85246 0.85693 0.86748 0.87676 Alpha virt. eigenvalues -- 0.90707 0.91015 0.93845 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04681 1.06101 1.07637 1.16829 1.23546 Alpha virt. eigenvalues -- 1.34779 1.36549 1.41145 1.49504 1.51541 Alpha virt. eigenvalues -- 1.58317 1.62080 1.72414 1.75280 1.85143 Alpha virt. eigenvalues -- 1.87243 1.87530 1.93259 1.96226 2.00911 Alpha virt. eigenvalues -- 2.04285 2.06400 2.16608 2.19666 2.21810 Alpha virt. eigenvalues -- 2.23963 2.33845 2.36173 2.39488 2.51281 Alpha virt. eigenvalues -- 2.54002 2.56761 2.61867 2.67866 2.69149 Alpha virt. eigenvalues -- 2.74926 2.96034 3.20049 4.09491 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36368 4.39081 4.62036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922808 0.372523 -0.028675 -0.037666 -0.031663 0.670242 2 C 0.372523 5.040189 0.362503 -0.028675 -0.028926 -0.030635 3 C -0.028675 0.362503 5.040190 0.372523 -0.030635 -0.028927 4 C -0.037666 -0.028675 0.372523 4.922802 0.670247 -0.031664 5 C -0.031663 -0.028926 -0.030635 0.670247 4.825974 0.429166 6 C 0.670242 -0.030635 -0.028927 -0.031664 0.429166 4.825983 7 H 0.003500 -0.032531 0.365529 -0.030324 0.002298 0.000788 8 H -0.041571 0.360147 -0.035410 0.001170 0.003188 -0.006250 9 H -0.030324 0.365529 -0.032531 0.003500 0.000788 0.002298 10 H 0.361651 -0.055435 0.004289 0.000227 0.005227 -0.035668 11 H 0.000227 0.004289 -0.055436 0.361651 -0.035668 0.005227 12 H 0.006190 -0.000089 0.006349 -0.049847 0.361993 -0.049163 13 H -0.049846 0.006349 -0.000089 0.006190 -0.049163 0.361993 14 H 0.001170 -0.035409 0.360147 -0.041571 -0.006251 0.003188 7 8 9 10 11 12 1 C 0.003500 -0.041571 -0.030324 0.361651 0.000227 0.006190 2 C -0.032531 0.360147 0.365529 -0.055435 0.004289 -0.000089 3 C 0.365529 -0.035410 -0.032531 0.004289 -0.055436 0.006349 4 C -0.030324 0.001170 0.003500 0.000227 0.361651 -0.049847 5 C 0.002298 0.003188 0.000788 0.005227 -0.035668 0.361993 6 C 0.000788 -0.006250 0.002298 -0.035668 0.005227 -0.049163 7 H 0.600978 -0.009107 0.001300 -0.000150 -0.004139 -0.000145 8 H -0.009107 0.609699 -0.037875 0.002230 -0.000053 0.000013 9 H 0.001300 -0.037875 0.600978 -0.004139 -0.000150 0.000009 10 H -0.000150 0.002230 -0.004139 0.604648 0.000012 -0.000167 11 H -0.004139 -0.000053 -0.000150 0.000012 0.604649 -0.007567 12 H -0.000145 0.000013 0.000009 -0.000167 -0.007567 0.615759 13 H 0.000009 -0.000180 -0.000145 -0.007566 -0.000167 -0.005759 14 H -0.037875 0.006398 -0.009107 -0.000053 0.002231 -0.000180 13 14 1 C -0.049846 0.001170 2 C 0.006349 -0.035409 3 C -0.000089 0.360147 4 C 0.006190 -0.041571 5 C -0.049163 -0.006251 6 C 0.361993 0.003188 7 H 0.000009 -0.037875 8 H -0.000180 0.006398 9 H -0.000145 -0.009107 10 H -0.007566 -0.000053 11 H -0.000167 0.002231 12 H -0.005759 -0.000180 13 H 0.615758 0.000013 14 H 0.000013 0.609699 Mulliken charges: 1 1 C -0.118563 2 C -0.299827 3 C -0.299827 4 C -0.118563 5 C -0.116575 6 C -0.116578 7 H 0.139869 8 H 0.147600 9 H 0.139869 10 H 0.124894 11 H 0.124893 12 H 0.122604 13 H 0.122604 14 H 0.147600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006330 2 C -0.012358 3 C -0.012359 4 C 0.006331 5 C 0.006029 6 C 0.006026 Electronic spatial extent (au): = 510.9010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4274 Y= 0.0000 Z= 0.0000 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1725 YY= -34.7569 ZZ= -38.5361 XY= 0.0000 XZ= 0.0000 YZ= -0.4008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6493 YY= 1.0649 ZZ= -2.7143 XY= 0.0000 XZ= 0.0000 YZ= -0.4008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6532 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.6959 XXY= 0.0003 XXZ= 0.0000 XZZ= -2.9728 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.4082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9660 YYYY= -298.6358 ZZZZ= -58.1504 XXXY= 0.0003 XXXZ= 0.0005 YYYX= -0.0006 YYYZ= -3.7677 ZZZX= -0.0001 ZZZY= 1.5731 XXYY= -104.0369 XXZZ= -65.0896 YYZZ= -66.6055 XXYZ= -2.9572 YYXZ= -0.0001 ZZXY= 0.0002 N-N= 2.183739801316D+02 E-N=-9.765326021580D+02 KE= 2.310712125569D+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 0.001490798 -0.004597746 0.003885863 2 6 -0.008394989 -0.000070607 -0.004650509 3 6 -0.008395150 0.000071905 0.004651404 4 6 0.001482275 0.004602611 -0.003886894 5 6 -0.001096178 -0.000071654 -0.001530753 6 6 -0.001104451 0.000065959 0.001531605 7 1 0.004446323 -0.002296072 0.004574731 8 1 0.000449063 0.000074372 0.005056463 9 1 0.004447270 0.002295820 -0.004575102 10 1 0.004403237 -0.001349480 -0.000327614 11 1 0.004403012 0.001349600 0.000328314 12 1 -0.001289766 0.003306705 0.000436523 13 1 -0.001290802 -0.003306802 -0.000437073 14 1 0.000449358 -0.000074610 -0.005056958 ------------------------------------------------------------------- Cartesian Forces: Max 0.008395150 RMS 0.003380677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006616809 RMS 0.002403125 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 --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03850 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27767 0.31022 0.31651 Eigenvalues --- 0.32382 0.32382 0.32889 0.32889 0.35141 Eigenvalues --- 0.35141 0.35177 0.35177 0.35488 0.53759 Eigenvalues --- 0.55624 RFO step: Lambda=-2.17077801D-03 EMin= 5.33562521D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02482753 RMS(Int)= 0.00052494 Iteration 2 RMS(Cart)= 0.00054508 RMS(Int)= 0.00025749 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83801 0.00594 0.00000 0.01762 0.01762 2.85563 R2 2.53656 -0.00179 0.00000 -0.00275 -0.00269 2.53388 R3 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R4 2.91133 0.00333 0.00000 0.01030 0.01011 2.92145 R5 2.10150 -0.00500 0.00000 -0.01534 -0.01534 2.08616 R6 2.09247 -0.00662 0.00000 -0.01999 -0.01999 2.07248 R7 2.83801 0.00594 0.00000 0.01762 0.01761 2.85563 R8 2.09247 -0.00662 0.00000 -0.01998 -0.01998 2.07248 R9 2.10150 -0.00500 0.00000 -0.01534 -0.01534 2.08616 R10 2.53655 -0.00178 0.00000 -0.00274 -0.00267 2.53388 R11 2.05389 0.00117 0.00000 0.00332 0.00332 2.05720 R12 2.76788 0.00396 0.00000 0.01208 0.01216 2.78005 R13 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R14 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 A1 2.12769 -0.00197 0.00000 -0.01438 -0.01466 2.11303 A2 2.01881 0.00546 0.00000 0.03439 0.03416 2.05296 A3 2.13625 -0.00351 0.00000 -0.02111 -0.02126 2.11498 A4 1.97864 0.00001 0.00000 -0.00629 -0.00682 1.97182 A5 1.88456 0.00055 0.00000 0.00734 0.00769 1.89224 A6 1.92579 -0.00071 0.00000 -0.00312 -0.00311 1.92268 A7 1.91220 0.00015 0.00000 0.00597 0.00596 1.91816 A8 1.90963 0.00067 0.00000 0.00590 0.00621 1.91583 A9 1.84832 -0.00073 0.00000 -0.01002 -0.01010 1.83823 A10 1.97864 0.00001 0.00000 -0.00629 -0.00682 1.97182 A11 1.90963 0.00067 0.00000 0.00590 0.00621 1.91583 A12 1.91220 0.00015 0.00000 0.00597 0.00596 1.91816 A13 1.92579 -0.00071 0.00000 -0.00311 -0.00311 1.92268 A14 1.88456 0.00055 0.00000 0.00734 0.00769 1.89224 A15 1.84832 -0.00073 0.00000 -0.01002 -0.01009 1.83823 A16 2.12770 -0.00197 0.00000 -0.01438 -0.01467 2.11303 A17 2.01881 0.00546 0.00000 0.03439 0.03415 2.05296 A18 2.13624 -0.00351 0.00000 -0.02110 -0.02126 2.11499 A19 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A20 2.13633 -0.00443 0.00000 -0.02483 -0.02496 2.11137 A21 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 A22 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A23 2.13633 -0.00443 0.00000 -0.02483 -0.02496 2.11137 A24 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 D1 -0.40857 -0.00058 0.00000 -0.03985 -0.03979 -0.44836 D2 1.71335 0.00001 0.00000 -0.03116 -0.03124 1.68211 D3 -2.55734 -0.00093 0.00000 -0.04065 -0.04063 -2.59797 D4 2.76423 0.00019 0.00000 -0.00082 -0.00041 2.76381 D5 -1.39704 0.00078 0.00000 0.00786 0.00813 -1.38890 D6 0.61546 -0.00016 0.00000 -0.00163 -0.00126 0.61420 D7 0.02729 -0.00014 0.00000 -0.00088 -0.00100 0.02630 D8 -3.11687 0.00058 0.00000 0.03036 0.02975 -3.08712 D9 3.13558 -0.00080 0.00000 -0.04154 -0.04078 3.09480 D10 -0.00859 -0.00008 0.00000 -0.01030 -0.01003 -0.01862 D11 0.56965 0.00121 0.00000 0.06012 0.06040 0.63005 D12 2.72729 0.00081 0.00000 0.05604 0.05616 2.78346 D13 -1.53671 0.00039 0.00000 0.05069 0.05091 -1.48581 D14 -1.53671 0.00039 0.00000 0.05068 0.05090 -1.48581 D15 0.62093 -0.00002 0.00000 0.04661 0.04667 0.66760 D16 2.64011 -0.00043 0.00000 0.04125 0.04141 2.68152 D17 2.72729 0.00081 0.00000 0.05604 0.05616 2.78345 D18 -1.39825 0.00040 0.00000 0.05196 0.05193 -1.34632 D19 0.62093 -0.00002 0.00000 0.04661 0.04667 0.66760 D20 -0.40857 -0.00058 0.00000 -0.03985 -0.03979 -0.44836 D21 2.76421 0.00019 0.00000 -0.00081 -0.00040 2.76381 D22 -2.55734 -0.00093 0.00000 -0.04065 -0.04064 -2.59797 D23 0.61544 -0.00016 0.00000 -0.00162 -0.00125 0.61419 D24 1.71336 0.00001 0.00000 -0.03117 -0.03124 1.68211 D25 -1.39705 0.00078 0.00000 0.00787 0.00814 -1.38891 D26 0.02729 -0.00014 0.00000 -0.00087 -0.00099 0.02630 D27 -3.11686 0.00058 0.00000 0.03035 0.02975 -3.08712 D28 3.13559 -0.00080 0.00000 -0.04155 -0.04079 3.09480 D29 -0.00856 -0.00008 0.00000 -0.01032 -0.01005 -0.01861 D30 0.18593 0.00064 0.00000 0.02405 0.02432 0.21025 D31 -2.95323 -0.00002 0.00000 -0.00548 -0.00551 -2.95873 D32 -2.95324 -0.00002 0.00000 -0.00547 -0.00550 -2.95873 D33 0.19079 -0.00069 0.00000 -0.03501 -0.03532 0.15547 Item Value Threshold Converged? Maximum Force 0.006617 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089589 0.001800 NO RMS Displacement 0.024962 0.001200 NO Predicted change in Energy=-1.136320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116775 -1.427641 0.071336 2 6 0 -1.205960 -0.747634 -0.196034 3 6 0 -1.205865 0.747788 0.196032 4 6 0 0.116956 1.427626 -0.071337 5 6 0 1.261026 0.728846 -0.098623 6 6 0 1.260934 -0.729007 0.098623 7 1 0 -2.012764 1.269840 -0.332316 8 1 0 -1.442648 -0.854827 -1.268970 9 1 0 -2.012924 -1.269583 0.332315 10 1 0 0.115611 -2.511447 0.173646 11 1 0 0.115928 2.511432 -0.173652 12 1 0 2.217519 1.226449 -0.241134 13 1 0 2.217362 -1.226733 0.241136 14 1 0 -1.442540 0.855010 1.268968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511133 0.000000 3 C 2.549003 1.545963 0.000000 4 C 2.858830 2.549002 1.511133 0.000000 5 C 2.447168 2.876717 2.484498 1.340870 0.000000 6 C 1.340870 2.484498 2.876718 2.447170 1.471137 7 H 3.460387 2.177087 1.096711 2.151445 3.326407 8 H 2.134558 1.103949 2.184187 3.012687 3.344785 9 H 2.151444 1.096711 2.177086 3.460385 3.859816 10 H 1.088625 2.234781 3.517017 3.946684 3.447550 11 H 3.946684 3.517015 2.234780 1.088625 2.120021 12 H 3.399258 3.952118 3.484220 2.116995 1.087565 13 H 2.116993 3.484220 3.952120 3.399260 2.203249 14 H 3.012687 2.184186 1.103949 2.134557 3.032407 6 7 8 9 10 6 C 0.000000 7 H 3.859818 0.000000 8 H 3.032408 2.390933 0.000000 9 H 3.326406 2.624958 1.749671 0.000000 10 H 2.120020 4.368536 2.693270 2.469426 0.000000 11 H 3.447552 2.469423 3.867891 4.368534 5.034871 12 H 2.203247 4.231488 4.334164 4.945267 4.308355 13 H 1.087564 4.945270 3.976733 4.231486 2.464225 14 H 3.344785 1.749671 3.060175 2.390932 3.867893 11 12 13 14 11 H 0.000000 12 H 2.464228 0.000000 13 H 4.308358 2.500137 0.000000 14 H 2.693271 3.976733 4.334164 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 0.121038 1.428193 -0.058981 2 6 0 -1.201765 0.746031 0.202496 3 6 0 -1.201821 -0.745943 -0.202496 4 6 0 0.120932 -1.428202 0.058981 5 6 0 1.265072 -0.729799 0.092312 6 6 0 1.265126 0.729706 -0.092312 7 1 0 -2.008772 -1.272466 0.321316 8 1 0 -1.438444 0.843960 1.276318 9 1 0 -2.008677 1.272613 -0.321317 10 1 0 0.119983 2.512843 -0.151910 11 1 0 0.119795 -2.512852 0.151915 12 1 0 2.221515 -1.228712 0.230512 13 1 0 2.221605 1.228550 -0.230513 14 1 0 -1.438505 -0.843853 -1.276319 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297485 5.0254457 2.6430936 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 218.1135789255 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= 1.32D-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\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001397 0.000000 0.000048 Ang= -0.16 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) = -233.418608307 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 -0.001760198 -0.000967351 0.000031789 2 6 -0.000714382 0.000846136 -0.000508867 3 6 -0.000714235 -0.000846329 0.000509001 4 6 -0.001759664 0.000967484 -0.000032149 5 6 0.001302584 -0.002745499 0.001188738 6 6 0.001302876 0.002745788 -0.001188586 7 1 -0.000366977 -0.000383044 -0.000024125 8 1 0.000787932 0.000561347 0.000214824 9 1 -0.000366959 0.000382998 0.000024074 10 1 0.000939322 0.000383715 0.000531927 11 1 0.000939558 -0.000383982 -0.000531747 12 1 -0.000188892 0.000494222 -0.000201938 13 1 -0.000188763 -0.000494061 0.000201868 14 1 0.000787798 -0.000561425 -0.000214808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745788 RMS 0.000952829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059930 RMS 0.000496950 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= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5825D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05402 Eigenvalues --- 0.05904 0.09467 0.09519 0.09753 0.12182 Eigenvalues --- 0.13968 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21216 0.21999 0.28136 0.30900 0.31013 Eigenvalues --- 0.32239 0.32382 0.32889 0.33076 0.35139 Eigenvalues --- 0.35141 0.35177 0.35193 0.37442 0.53755 Eigenvalues --- 0.56297 RFO step: Lambda=-2.37637872D-04 EMin= 5.05036967D-03 Quartic linear search produced a step of 0.10535. Iteration 1 RMS(Cart)= 0.02040925 RMS(Int)= 0.00023830 Iteration 2 RMS(Cart)= 0.00026594 RMS(Int)= 0.00007468 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85563 0.00044 0.00186 0.00087 0.00270 2.85833 R2 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53603 R3 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R4 2.92145 -0.00141 0.00107 -0.00658 -0.00559 2.91585 R5 2.08616 -0.00043 -0.00162 -0.00126 -0.00288 2.08328 R6 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R7 2.85563 0.00044 0.00186 0.00087 0.00270 2.85833 R8 2.07248 0.00010 -0.00211 0.00060 -0.00150 2.07098 R9 2.08616 -0.00043 -0.00162 -0.00126 -0.00288 2.08328 R10 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R11 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R12 2.78005 -0.00206 0.00128 -0.00561 -0.00426 2.77578 R13 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R14 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 A1 2.11303 0.00010 -0.00154 -0.00219 -0.00389 2.10914 A2 2.05296 0.00099 0.00360 0.00778 0.01141 2.06437 A3 2.11498 -0.00108 -0.00224 -0.00563 -0.00782 2.10716 A4 1.97182 -0.00007 -0.00072 -0.00598 -0.00699 1.96483 A5 1.89224 0.00000 0.00081 -0.00157 -0.00068 1.89156 A6 1.92268 0.00034 -0.00033 0.00657 0.00632 1.92900 A7 1.91816 -0.00011 0.00063 -0.00212 -0.00146 1.91670 A8 1.91583 -0.00041 0.00065 -0.00197 -0.00119 1.91464 A9 1.83823 0.00028 -0.00106 0.00589 0.00478 1.84301 A10 1.97182 -0.00007 -0.00072 -0.00597 -0.00699 1.96483 A11 1.91583 -0.00042 0.00065 -0.00197 -0.00119 1.91464 A12 1.91816 -0.00011 0.00063 -0.00212 -0.00146 1.91670 A13 1.92268 0.00034 -0.00033 0.00657 0.00632 1.92900 A14 1.89224 0.00000 0.00081 -0.00157 -0.00068 1.89156 A15 1.83823 0.00028 -0.00106 0.00589 0.00478 1.84301 A16 2.11303 0.00010 -0.00155 -0.00219 -0.00389 2.10914 A17 2.05296 0.00099 0.00360 0.00779 0.01141 2.06437 A18 2.11499 -0.00108 -0.00224 -0.00563 -0.00782 2.10716 A19 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A20 2.11137 -0.00052 -0.00263 -0.00273 -0.00536 2.10601 A21 2.06126 0.00059 0.00204 0.00426 0.00630 2.06756 A22 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A23 2.11137 -0.00052 -0.00263 -0.00273 -0.00536 2.10600 A24 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 D1 -0.44836 -0.00024 -0.00419 -0.02739 -0.03156 -0.47991 D2 1.68211 -0.00042 -0.00329 -0.03513 -0.03845 1.64367 D3 -2.59797 0.00010 -0.00428 -0.02545 -0.02970 -2.62767 D4 2.76381 -0.00026 -0.00004 -0.02670 -0.02667 2.73714 D5 -1.38890 -0.00044 0.00086 -0.03444 -0.03356 -1.42246 D6 0.61420 0.00008 -0.00013 -0.02477 -0.02481 0.58938 D7 0.02630 0.00010 -0.00011 0.00962 0.00949 0.03579 D8 -3.08712 -0.00011 0.00313 0.00012 0.00318 -3.08393 D9 3.09480 0.00021 -0.00430 0.00946 0.00527 3.10006 D10 -0.01862 0.00000 -0.00106 -0.00005 -0.00104 -0.01966 D11 0.63005 0.00007 0.00636 0.03376 0.04013 0.67018 D12 2.78346 0.00015 0.00592 0.03658 0.04248 2.82594 D13 -1.48581 0.00019 0.00536 0.04135 0.04674 -1.43907 D14 -1.48581 0.00019 0.00536 0.04135 0.04674 -1.43907 D15 0.66760 0.00027 0.00492 0.04417 0.04910 0.71670 D16 2.68152 0.00031 0.00436 0.04894 0.05336 2.73488 D17 2.78345 0.00015 0.00592 0.03658 0.04249 2.82594 D18 -1.34632 0.00022 0.00547 0.03940 0.04484 -1.30148 D19 0.66760 0.00027 0.00492 0.04417 0.04910 0.71670 D20 -0.44836 -0.00024 -0.00419 -0.02739 -0.03156 -0.47992 D21 2.76381 -0.00026 -0.00004 -0.02670 -0.02667 2.73714 D22 -2.59797 0.00010 -0.00428 -0.02545 -0.02970 -2.62767 D23 0.61419 0.00008 -0.00013 -0.02476 -0.02481 0.58938 D24 1.68211 -0.00042 -0.00329 -0.03513 -0.03845 1.64366 D25 -1.38891 -0.00044 0.00086 -0.03443 -0.03355 -1.42247 D26 0.02630 0.00010 -0.00010 0.00963 0.00949 0.03579 D27 -3.08712 -0.00011 0.00313 0.00012 0.00318 -3.08393 D28 3.09480 0.00021 -0.00430 0.00946 0.00526 3.10006 D29 -0.01861 0.00000 -0.00106 -0.00005 -0.00105 -0.01966 D30 0.21025 -0.00020 0.00256 -0.00017 0.00240 0.21265 D31 -2.95873 -0.00001 -0.00058 0.00897 0.00839 -2.95034 D32 -2.95873 -0.00001 -0.00058 0.00897 0.00839 -2.95034 D33 0.15547 0.00017 -0.00372 0.01810 0.01438 0.16985 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067032 0.001800 NO RMS Displacement 0.020454 0.001200 NO Predicted change in Energy=-1.320075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112341 -1.425803 0.080621 2 6 0 -1.206588 -0.743278 -0.206492 3 6 0 -1.206494 0.743431 0.206490 4 6 0 0.112522 1.425789 -0.080623 5 6 0 1.257978 0.726948 -0.104085 6 6 0 1.257885 -0.727107 0.104085 7 1 0 -2.027371 1.266738 -0.296845 8 1 0 -1.416052 -0.831535 -1.285231 9 1 0 -2.027532 -1.266480 0.296843 10 1 0 0.118422 -2.507807 0.196735 11 1 0 0.118740 2.507793 -0.196737 12 1 0 2.210830 1.228559 -0.257846 13 1 0 2.210673 -1.228841 0.257847 14 1 0 -1.415947 0.831715 1.285229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512564 0.000000 3 C 2.541800 1.543003 0.000000 4 C 2.856147 2.541800 1.512564 0.000000 5 C 2.445594 2.871608 2.484019 1.342013 0.000000 6 C 1.342012 2.484018 2.871608 2.445595 1.468880 7 H 3.459859 2.173019 1.095917 2.156663 3.334973 8 H 2.134173 1.102426 2.179373 2.980459 3.312765 9 H 2.156662 1.095917 2.173019 3.459859 3.863815 10 H 1.088234 2.243169 3.510848 3.943367 3.442778 11 H 3.943367 3.510848 2.243170 1.088234 2.116095 12 H 3.400567 3.945824 3.482681 2.114995 1.087743 13 H 2.114994 3.482680 3.945824 3.400567 2.205387 14 H 2.980458 2.179373 1.102426 2.134173 3.015135 6 7 8 9 10 6 C 0.000000 7 H 3.863816 0.000000 8 H 3.015136 2.398618 0.000000 9 H 3.334972 2.601857 1.751012 0.000000 10 H 2.116094 4.369810 2.713065 2.481135 0.000000 11 H 3.442778 2.481136 3.832952 4.369810 5.031010 12 H 2.205387 4.238553 4.295787 4.949406 4.306420 13 H 1.087743 4.949406 3.961323 4.238552 2.452959 14 H 3.312764 1.751012 3.061645 2.398618 3.832951 11 12 13 14 11 H 0.000000 12 H 2.452960 0.000000 13 H 4.306421 2.510927 0.000000 14 H 2.713066 3.961323 4.295786 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 0.118395 1.426711 -0.062371 2 6 0 -1.200578 0.740652 0.215986 3 6 0 -1.200578 -0.740652 -0.215986 4 6 0 0.118395 -1.426711 0.062372 5 6 0 1.263894 -0.728299 0.094773 6 6 0 1.263894 0.728300 -0.094774 7 1 0 -2.021489 -1.270304 0.280612 8 1 0 -1.410037 0.815112 1.295766 9 1 0 -2.021488 1.270304 -0.280613 10 1 0 0.124544 2.510112 -0.164631 11 1 0 0.124544 -2.510112 0.164632 12 1 0 2.216715 -1.231898 0.242104 13 1 0 2.216714 1.231899 -0.242104 14 1 0 -1.410036 -0.815112 -1.295766 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415544 5.0269465 2.6530746 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 218.2655381224 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= 1.36D-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\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001355 0.000000 -0.000019 Ang= -0.16 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) = -233.418798730 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.000972282 -0.000334764 -0.000304050 2 6 0.000490267 0.000201306 0.000565862 3 6 0.000490252 -0.000201339 -0.000565955 4 6 -0.000971709 0.000334478 0.000304174 5 6 0.000602974 -0.001281372 0.000247347 6 6 0.000603637 0.001281670 -0.000247425 7 1 -0.000448083 0.000177673 -0.000157620 8 1 0.000337796 0.000338672 -0.000644370 9 1 -0.000448138 -0.000177626 0.000157635 10 1 -0.000000269 0.000164998 0.000299330 11 1 -0.000000276 -0.000165044 -0.000299355 12 1 -0.000011004 -0.000048002 -0.000119161 13 1 -0.000010915 0.000048018 0.000119190 14 1 0.000337750 -0.000338669 0.000644398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281670 RMS 0.000480701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033377 RMS 0.000247284 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= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3981D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05908 0.09306 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16170 0.20718 Eigenvalues --- 0.21135 0.21999 0.28053 0.31001 0.31663 Eigenvalues --- 0.32382 0.32870 0.32889 0.34534 0.35141 Eigenvalues --- 0.35147 0.35177 0.35213 0.37842 0.53719 Eigenvalues --- 0.55693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54574761D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85760 -0.85760 Iteration 1 RMS(Cart)= 0.03199502 RMS(Int)= 0.00056270 Iteration 2 RMS(Cart)= 0.00063569 RMS(Int)= 0.00018068 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85820 R2 2.53603 0.00066 0.00185 0.00105 0.00299 2.53902 R3 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R4 2.91585 -0.00049 -0.00480 -0.00040 -0.00537 2.91049 R5 2.08328 0.00054 -0.00247 0.00295 0.00048 2.08377 R6 2.07098 0.00049 -0.00129 0.00149 0.00021 2.07119 R7 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85820 R8 2.07098 0.00049 -0.00129 0.00149 0.00021 2.07119 R9 2.08328 0.00054 -0.00247 0.00295 0.00048 2.08377 R10 2.53604 0.00066 0.00185 0.00105 0.00299 2.53902 R11 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R12 2.77578 -0.00103 -0.00366 -0.00067 -0.00417 2.77162 R13 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R14 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 A1 2.10914 -0.00003 -0.00333 -0.00351 -0.00725 2.10189 A2 2.06437 0.00007 0.00979 0.00013 0.01011 2.07448 A3 2.10716 -0.00003 -0.00671 0.00360 -0.00290 2.10426 A4 1.96483 0.00004 -0.00599 -0.00400 -0.01075 1.95408 A5 1.89156 0.00004 -0.00058 -0.00023 -0.00068 1.89089 A6 1.92900 0.00000 0.00542 0.00086 0.00651 1.93551 A7 1.91670 -0.00017 -0.00125 -0.00166 -0.00283 1.91387 A8 1.91464 -0.00007 -0.00102 0.00309 0.00237 1.91701 A9 1.84301 0.00017 0.00410 0.00228 0.00628 1.84929 A10 1.96483 0.00004 -0.00599 -0.00400 -0.01075 1.95408 A11 1.91464 -0.00007 -0.00102 0.00309 0.00237 1.91701 A12 1.91670 -0.00017 -0.00125 -0.00166 -0.00283 1.91387 A13 1.92900 0.00000 0.00542 0.00086 0.00651 1.93551 A14 1.89156 0.00004 -0.00058 -0.00023 -0.00068 1.89089 A15 1.84301 0.00017 0.00410 0.00228 0.00628 1.84929 A16 2.10914 -0.00003 -0.00333 -0.00351 -0.00725 2.10189 A17 2.06437 0.00007 0.00979 0.00012 0.01011 2.07448 A18 2.10716 -0.00003 -0.00671 0.00360 -0.00290 2.10426 A19 2.10942 -0.00005 -0.00070 -0.00101 -0.00189 2.10752 A20 2.10601 0.00005 -0.00460 0.00159 -0.00292 2.10309 A21 2.06756 0.00000 0.00541 -0.00071 0.00478 2.07234 A22 2.10942 -0.00005 -0.00070 -0.00101 -0.00189 2.10752 A23 2.10600 0.00005 -0.00460 0.00159 -0.00292 2.10309 A24 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 D1 -0.47991 -0.00007 -0.02706 -0.01547 -0.04243 -0.52235 D2 1.64367 -0.00023 -0.03297 -0.02031 -0.05330 1.59036 D3 -2.62767 0.00000 -0.02547 -0.01724 -0.04257 -2.67024 D4 2.73714 -0.00014 -0.02287 -0.01882 -0.04163 2.69552 D5 -1.42246 -0.00031 -0.02878 -0.02366 -0.05249 -1.47496 D6 0.58938 -0.00008 -0.02128 -0.02059 -0.04177 0.54762 D7 0.03579 -0.00006 0.00814 -0.00723 0.00090 0.03668 D8 -3.08393 -0.00007 0.00273 -0.00041 0.00228 -3.08166 D9 3.10006 0.00002 0.00452 -0.00396 0.00063 3.10070 D10 -0.01966 0.00002 -0.00089 0.00286 0.00201 -0.01764 D11 0.67018 0.00012 0.03441 0.02676 0.06112 0.73130 D12 2.82594 0.00010 0.03643 0.02731 0.06368 2.88962 D13 -1.43907 0.00017 0.04009 0.03088 0.07100 -1.36806 D14 -1.43907 0.00017 0.04009 0.03088 0.07100 -1.36806 D15 0.71670 0.00014 0.04211 0.03144 0.07356 0.79026 D16 2.73488 0.00021 0.04576 0.03501 0.08088 2.81576 D17 2.82594 0.00010 0.03644 0.02731 0.06369 2.88962 D18 -1.30148 0.00007 0.03846 0.02787 0.06625 -1.23524 D19 0.71670 0.00014 0.04211 0.03144 0.07356 0.79026 D20 -0.47992 -0.00007 -0.02706 -0.01547 -0.04243 -0.52235 D21 2.73714 -0.00014 -0.02287 -0.01883 -0.04162 2.69552 D22 -2.62767 0.00000 -0.02547 -0.01724 -0.04257 -2.67024 D23 0.58938 -0.00008 -0.02127 -0.02060 -0.04176 0.54762 D24 1.64366 -0.00023 -0.03297 -0.02031 -0.05330 1.59036 D25 -1.42247 -0.00031 -0.02878 -0.02367 -0.05249 -1.47496 D26 0.03579 -0.00006 0.00814 -0.00723 0.00090 0.03669 D27 -3.08393 -0.00007 0.00273 -0.00041 0.00228 -3.08166 D28 3.10006 0.00002 0.00451 -0.00395 0.00063 3.10070 D29 -0.01966 0.00002 -0.00090 0.00287 0.00201 -0.01765 D30 0.21265 0.00007 0.00206 0.02009 0.02206 0.23471 D31 -2.95034 0.00008 0.00719 0.01345 0.02061 -2.92973 D32 -2.95034 0.00008 0.00720 0.01345 0.02061 -2.92973 D33 0.16985 0.00009 0.01233 0.00680 0.01916 0.18901 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105726 0.001800 NO RMS Displacement 0.032119 0.001200 NO Predicted change in Energy=-9.255971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105350 -1.423717 0.093433 2 6 0 -1.204624 -0.737034 -0.222921 3 6 0 -1.204530 0.737187 0.222919 4 6 0 0.105531 1.423704 -0.093434 5 6 0 1.252210 0.723841 -0.117146 6 6 0 1.252117 -0.724000 0.117146 7 1 0 -2.045024 1.266073 -0.240898 8 1 0 -1.373057 -0.795452 -1.311097 9 1 0 -2.045185 -1.265814 0.240895 10 1 0 0.112893 -2.503012 0.229931 11 1 0 0.113212 2.502999 -0.229931 12 1 0 2.201813 1.225683 -0.289545 13 1 0 2.201657 -1.225963 0.289545 14 1 0 -1.372957 0.795626 1.311095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512496 0.000000 3 C 2.530230 1.540163 0.000000 4 C 2.853547 2.530230 1.512496 0.000000 5 C 2.443694 2.860311 2.480201 1.343593 0.000000 6 C 1.343593 2.480200 2.860310 2.443694 1.466676 7 H 3.459893 2.172334 1.096027 2.161360 3.343812 8 H 2.133802 1.102683 2.174992 2.931480 3.259723 9 H 2.161360 1.096027 2.172334 3.459893 3.867781 10 H 1.087919 2.249357 3.497792 3.940016 3.439635 11 H 3.940016 3.497793 2.249357 1.087919 2.115523 12 H 3.400170 3.931986 3.479141 2.114727 1.087802 13 H 2.114727 3.479141 3.931986 3.400170 2.206487 14 H 2.931480 2.174991 1.102682 2.133802 2.989402 6 7 8 9 10 6 C 0.000000 7 H 3.867781 0.000000 8 H 2.989402 2.418005 0.000000 9 H 3.343812 2.577319 1.755470 0.000000 10 H 2.115523 4.368557 2.738354 2.487585 0.000000 11 H 3.439635 2.487586 3.775936 4.368558 5.027089 12 H 2.206487 4.247308 4.231814 4.952365 4.305417 13 H 1.087802 4.952364 3.940302 4.247307 2.448948 14 H 3.259722 1.755470 3.067151 2.418005 3.775934 11 12 13 14 11 H 0.000000 12 H 2.448948 0.000000 13 H 4.305417 2.519110 0.000000 14 H 2.738353 3.940302 4.231814 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 0.113851 1.425267 -0.065555 2 6 0 -1.196164 0.732602 0.237302 3 6 0 -1.196158 -0.732612 -0.237302 4 6 0 0.113863 -1.425266 0.065555 5 6 0 1.260583 -0.726069 0.102958 6 6 0 1.260577 0.726080 -0.102958 7 1 0 -2.036682 -1.270424 0.216077 8 1 0 -1.364594 0.769724 1.326413 9 1 0 -2.036693 1.270406 -0.216077 10 1 0 0.121458 2.507026 -0.180906 11 1 0 0.121480 -2.507025 0.180905 12 1 0 2.210157 -1.231245 0.265502 13 1 0 2.210146 1.231264 -0.265501 14 1 0 -1.364587 -0.769735 -1.326413 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529770 5.0397208 2.6714130 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 218.5270863987 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= 1.41D-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\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002194 0.000000 -0.000002 Ang= -0.25 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) = -233.418898355 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 0.000401944 0.000268176 -0.000304562 2 6 0.000403872 -0.000130463 0.000859817 3 6 0.000403818 0.000130489 -0.000859887 4 6 0.000402355 -0.000268531 0.000304697 5 6 -0.000203415 0.000503092 0.000098696 6 6 -0.000202938 -0.000502843 -0.000098819 7 1 -0.000153283 0.000228331 -0.000064167 8 1 -0.000129371 0.000195322 -0.000523944 9 1 -0.000153354 -0.000228319 0.000064201 10 1 -0.000468575 0.000027973 0.000110133 11 1 -0.000468636 -0.000027893 -0.000110218 12 1 0.000148497 -0.000381174 -0.000094689 13 1 0.000148504 0.000381139 0.000094759 14 1 -0.000129418 -0.000195297 0.000523983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859887 RMS 0.000335801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525837 RMS 0.000191931 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.96D-05 DEPred=-9.26D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0785D-01 8.0311D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.03D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17851 0.20517 Eigenvalues --- 0.21004 0.21999 0.27904 0.30977 0.31596 Eigenvalues --- 0.32382 0.32889 0.32922 0.35090 0.35141 Eigenvalues --- 0.35177 0.35183 0.35461 0.37392 0.53660 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.71973564D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19867 -0.49506 0.29640 Iteration 1 RMS(Cart)= 0.00255678 RMS(Int)= 0.00004306 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00004265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R2 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R3 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R4 2.91049 -0.00015 0.00059 -0.00131 -0.00068 2.90981 R5 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R6 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R7 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R8 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R9 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R10 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R11 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R12 2.77162 0.00007 0.00044 -0.00012 0.00027 2.77189 R13 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 A1 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A2 2.07448 -0.00046 -0.00137 -0.00104 -0.00247 2.07201 A3 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 A4 1.95408 0.00005 -0.00006 -0.00013 -0.00001 1.95407 A5 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A6 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A7 1.91387 -0.00018 -0.00013 -0.00205 -0.00221 1.91167 A8 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A9 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A10 1.95408 0.00005 -0.00006 -0.00013 -0.00001 1.95407 A11 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A12 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A13 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A14 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A15 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A16 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A17 2.07448 -0.00046 -0.00138 -0.00104 -0.00247 2.07201 A18 2.10426 0.00045 0.00174 0.00101 0.00270 2.10696 A19 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A20 2.10309 0.00043 0.00101 0.00160 0.00260 2.10568 A21 2.07234 -0.00039 -0.00092 -0.00133 -0.00226 2.07008 A22 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A23 2.10309 0.00043 0.00101 0.00160 0.00260 2.10568 A24 2.07234 -0.00039 -0.00092 -0.00133 -0.00226 2.07008 D1 -0.52235 0.00006 0.00092 -0.00070 0.00021 -0.52213 D2 1.59036 -0.00008 0.00081 -0.00260 -0.00179 1.58858 D3 -2.67024 -0.00004 0.00035 -0.00153 -0.00121 -2.67146 D4 2.69552 -0.00003 -0.00036 -0.00534 -0.00572 2.68980 D5 -1.47496 -0.00017 -0.00048 -0.00725 -0.00772 -1.48268 D6 0.54762 -0.00012 -0.00094 -0.00617 -0.00714 0.54048 D7 0.03668 -0.00003 -0.00264 0.00149 -0.00114 0.03555 D8 -3.08166 -0.00006 -0.00049 -0.00401 -0.00449 -3.08615 D9 3.10070 0.00001 -0.00144 0.00612 0.00468 3.10538 D10 -0.01764 -0.00002 0.00071 0.00063 0.00132 -0.01632 D11 0.73130 -0.00003 0.00025 -0.00002 0.00025 0.73155 D12 2.88962 -0.00002 0.00006 0.00081 0.00089 2.89052 D13 -1.36806 -0.00005 0.00025 0.00007 0.00032 -1.36774 D14 -1.36806 -0.00005 0.00025 0.00007 0.00032 -1.36774 D15 0.79026 -0.00004 0.00006 0.00090 0.00096 0.79122 D16 2.81576 -0.00007 0.00025 0.00016 0.00039 2.81615 D17 2.88962 -0.00002 0.00006 0.00081 0.00089 2.89052 D18 -1.23524 0.00000 -0.00013 0.00165 0.00154 -1.23370 D19 0.79026 -0.00004 0.00006 0.00090 0.00096 0.79122 D20 -0.52235 0.00006 0.00092 -0.00070 0.00021 -0.52213 D21 2.69552 -0.00003 -0.00037 -0.00534 -0.00572 2.68980 D22 -2.67024 -0.00004 0.00035 -0.00153 -0.00121 -2.67146 D23 0.54762 -0.00012 -0.00094 -0.00617 -0.00714 0.54048 D24 1.59036 -0.00008 0.00081 -0.00261 -0.00179 1.58858 D25 -1.47496 -0.00017 -0.00048 -0.00725 -0.00772 -1.48268 D26 0.03669 -0.00003 -0.00264 0.00149 -0.00114 0.03555 D27 -3.08166 -0.00006 -0.00049 -0.00400 -0.00449 -3.08615 D28 3.10070 0.00001 -0.00143 0.00612 0.00468 3.10538 D29 -0.01765 -0.00002 0.00071 0.00063 0.00133 -0.01632 D30 0.23471 0.00002 0.00367 -0.00209 0.00161 0.23632 D31 -2.92973 0.00006 0.00161 0.00335 0.00496 -2.92477 D32 -2.92973 0.00006 0.00161 0.00335 0.00496 -2.92477 D33 0.18901 0.00010 -0.00046 0.00878 0.00831 0.19733 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007245 0.001800 NO RMS Displacement 0.002559 0.001200 NO Predicted change in Energy=-7.204635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105716 -1.423584 0.092235 2 6 0 -1.204035 -0.736648 -0.223579 3 6 0 -1.203941 0.736801 0.223577 4 6 0 0.105897 1.423570 -0.092237 5 6 0 1.252557 0.723932 -0.117042 6 6 0 1.252465 -0.724091 0.117042 7 1 0 -2.044722 1.267180 -0.238611 8 1 0 -1.372512 -0.791617 -1.312666 9 1 0 -2.044883 -1.266920 0.238608 10 1 0 0.109638 -2.502385 0.232571 11 1 0 0.109956 2.502372 -0.232572 12 1 0 2.202920 1.223007 -0.293020 13 1 0 2.202764 -1.223286 0.293020 14 1 0 -1.372412 0.791792 1.312664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512306 0.000000 3 C 2.529766 1.539805 0.000000 4 C 2.853124 2.529766 1.512306 0.000000 5 C 2.443535 2.859980 2.480034 1.343479 0.000000 6 C 1.343479 2.480034 2.859980 2.443535 1.466822 7 H 3.460354 2.173087 1.096281 2.161260 3.343941 8 H 2.135015 1.103412 2.173597 2.929539 3.258434 9 H 2.161260 1.096281 2.173087 3.460354 3.868215 10 H 1.087898 2.247585 3.495411 3.939371 3.440584 11 H 3.939371 3.495411 2.247585 1.087898 2.117010 12 H 3.398694 3.930955 3.479938 2.116138 1.087765 13 H 2.116138 3.479938 3.930955 3.398694 2.205154 14 H 2.929539 2.173597 1.103412 2.135015 2.989837 6 7 8 9 10 6 C 0.000000 7 H 3.868215 0.000000 8 H 2.989837 2.417459 0.000000 9 H 3.343941 2.578643 1.756260 0.000000 10 H 2.117010 4.367253 2.740667 2.483620 0.000000 11 H 3.440584 2.483621 3.770236 4.367253 5.026326 12 H 2.205154 4.248219 4.228723 4.952392 4.305417 13 H 1.087765 4.952392 3.942989 4.248219 2.453757 14 H 3.258434 1.756260 3.065868 2.417459 3.770236 11 12 13 14 11 H 0.000000 12 H 2.453757 0.000000 13 H 4.305417 2.515510 0.000000 14 H 2.740666 3.942989 4.228723 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 0.113925 1.425106 -0.064443 2 6 0 -1.195869 0.732220 0.237910 3 6 0 -1.195867 -0.732223 -0.237910 4 6 0 0.113929 -1.425105 0.064443 5 6 0 1.260632 -0.726156 0.102893 6 6 0 1.260630 0.726159 -0.102893 7 1 0 -2.036680 -1.271467 0.213842 8 1 0 -1.364343 0.765940 1.327863 9 1 0 -2.036684 1.271462 -0.213842 10 1 0 0.117914 2.506440 -0.183703 11 1 0 0.117921 -2.506440 0.183702 12 1 0 2.210964 -1.228628 0.269099 13 1 0 2.210960 1.228634 -0.269099 14 1 0 -1.364341 -0.765944 -1.327863 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545981 5.0394519 2.6722102 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 218.5391712368 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= 1.41D-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\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 0.000000 0.000001 Ang= -0.02 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) = -233.418910093 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000188118 0.000105319 -0.000034589 2 6 0.000105710 0.000004937 0.000040178 3 6 0.000105691 -0.000004936 -0.000040209 4 6 0.000188228 -0.000105408 0.000034659 5 6 -0.000162300 0.000291106 -0.000132960 6 6 -0.000162196 -0.000291025 0.000132944 7 1 -0.000018427 0.000077731 -0.000017152 8 1 -0.000015931 -0.000015358 -0.000133807 9 1 -0.000018438 -0.000077727 0.000017158 10 1 -0.000149112 0.000003037 -0.000011310 11 1 -0.000149134 -0.000003023 0.000011280 12 1 0.000051851 -0.000111198 -0.000009793 13 1 0.000051861 0.000111180 0.000009794 14 1 -0.000015921 0.000015366 0.000133805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291106 RMS 0.000109508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151632 RMS 0.000064303 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.20D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3507D+00 7.2535D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.03D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06006 0.09206 0.09330 0.09683 0.12029 Eigenvalues --- 0.12769 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28084 0.30977 0.31629 Eigenvalues --- 0.32382 0.32409 0.32889 0.33340 0.35141 Eigenvalues --- 0.35141 0.35177 0.35214 0.37295 0.53659 Eigenvalues --- 0.56026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.27445539D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13315 0.02187 -0.33374 0.17872 Iteration 1 RMS(Cart)= 0.00225605 RMS(Int)= 0.00002042 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00002028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R4 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R5 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R6 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R7 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R8 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R9 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R10 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R11 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R12 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 A1 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A2 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A3 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A4 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A5 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A6 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A7 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A8 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A9 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A10 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A11 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A12 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A13 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A14 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A15 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A16 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A17 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A18 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A19 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A20 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A21 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A22 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A23 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A24 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 D1 -0.52213 -0.00001 -0.00091 -0.00101 -0.00192 -0.52405 D2 1.58858 0.00001 -0.00163 -0.00039 -0.00201 1.58656 D3 -2.67146 -0.00002 -0.00145 -0.00036 -0.00183 -2.67328 D4 2.68980 -0.00002 -0.00245 -0.00107 -0.00352 2.68627 D5 -1.48268 0.00000 -0.00317 -0.00046 -0.00362 -1.48629 D6 0.54048 -0.00003 -0.00299 -0.00043 -0.00343 0.53704 D7 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D8 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D9 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10517 D10 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 D11 0.73155 0.00005 0.00234 0.00139 0.00374 0.73529 D12 2.89052 0.00001 0.00240 0.00073 0.00313 2.89365 D13 -1.36774 0.00003 0.00270 0.00091 0.00360 -1.36414 D14 -1.36774 0.00003 0.00270 0.00091 0.00360 -1.36414 D15 0.79122 -0.00001 0.00276 0.00025 0.00300 0.79422 D16 2.81615 0.00001 0.00305 0.00043 0.00347 2.81962 D17 2.89052 0.00001 0.00240 0.00073 0.00313 2.89365 D18 -1.23370 -0.00003 0.00246 0.00006 0.00253 -1.23117 D19 0.79122 -0.00001 0.00276 0.00025 0.00300 0.79422 D20 -0.52213 -0.00001 -0.00091 -0.00101 -0.00192 -0.52405 D21 2.68980 -0.00002 -0.00245 -0.00107 -0.00353 2.68627 D22 -2.67146 -0.00002 -0.00145 -0.00036 -0.00183 -2.67328 D23 0.54048 -0.00003 -0.00299 -0.00043 -0.00343 0.53705 D24 1.58858 0.00001 -0.00163 -0.00039 -0.00201 1.58656 D25 -1.48268 0.00000 -0.00317 -0.00046 -0.00362 -1.48629 D26 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D27 -3.08615 0.00000 -0.00081 -0.00027 -0.00108 -3.08723 D28 3.10538 -0.00003 -0.00022 0.00001 -0.00021 3.10517 D29 -0.01632 0.00000 0.00068 -0.00021 0.00046 -0.01586 D30 0.23632 0.00007 0.00321 0.00063 0.00385 0.24017 D31 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92156 D32 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92156 D33 0.19733 0.00001 0.00151 0.00107 0.00258 0.19990 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006534 0.001800 NO RMS Displacement 0.002257 0.001200 NO Predicted change in Energy=-1.721792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105521 -1.423482 0.092487 2 6 0 -1.203547 -0.736229 -0.224860 3 6 0 -1.203454 0.736382 0.224858 4 6 0 0.105702 1.423469 -0.092487 5 6 0 1.252206 0.723855 -0.118328 6 6 0 1.252114 -0.724014 0.118328 7 1 0 -2.044897 1.267793 -0.235153 8 1 0 -1.370283 -0.789267 -1.314603 9 1 0 -2.045058 -1.267533 0.235151 10 1 0 0.107628 -2.502075 0.234317 11 1 0 0.107946 2.502061 -0.234318 12 1 0 2.202935 1.221513 -0.296287 13 1 0 2.202780 -1.221792 0.296287 14 1 0 -1.370184 0.789441 1.314601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512178 0.000000 3 C 2.529022 1.539750 0.000000 4 C 2.852954 2.529022 1.512178 0.000000 5 C 2.443437 2.859006 2.479556 1.343354 0.000000 6 C 1.343354 2.479556 2.859006 2.443437 1.467082 7 H 3.460435 2.173495 1.096373 2.160940 3.343711 8 H 2.135446 1.103701 2.173794 2.927166 3.255466 9 H 2.160940 1.096373 2.173495 3.460435 3.868142 10 H 1.087880 2.246828 3.493799 3.939124 3.441081 11 H 3.939124 3.493799 2.246828 1.087880 2.117735 12 H 3.397983 3.929628 3.480004 2.116769 1.087759 13 H 2.116769 3.480004 3.929628 3.397983 2.204777 14 H 2.927166 2.173794 1.103701 2.135446 2.989066 6 7 8 9 10 6 C 0.000000 7 H 3.868142 0.000000 8 H 2.989066 2.419052 0.000000 9 H 3.343711 2.578578 1.756644 0.000000 10 H 2.117735 4.366426 2.741731 2.481563 0.000000 11 H 3.441081 2.481563 3.766301 4.366426 5.026032 12 H 2.204777 4.248524 4.224701 4.952093 4.305457 13 H 1.087759 4.952093 3.943201 4.248525 2.456140 14 H 3.255467 1.756644 3.066763 2.419052 3.766301 11 12 13 14 11 H 0.000000 12 H 2.456140 0.000000 13 H 4.305457 2.514137 0.000000 14 H 2.741731 3.943201 4.224701 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 0.113745 1.425029 -0.064251 2 6 0 -1.195367 0.731704 0.239411 3 6 0 -1.195367 -0.731704 -0.239411 4 6 0 0.113745 -1.425029 0.064251 5 6 0 1.260294 -0.726138 0.103954 6 6 0 1.260293 0.726138 -0.103954 7 1 0 -2.036844 -1.272076 0.209976 8 1 0 -1.362100 0.763139 1.329992 9 1 0 -2.036844 1.272076 -0.209976 10 1 0 0.115921 2.506221 -0.184672 11 1 0 0.115921 -2.506221 0.184672 12 1 0 2.210992 -1.227286 0.272012 13 1 0 2.210991 1.227286 -0.272012 14 1 0 -1.362100 -0.763139 -1.329992 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548310 5.0408589 2.6736281 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 218.5574815511 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= 1.41D-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\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000000 0.000001 Ang= -0.02 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) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000053580 -0.000003548 0.000023763 2 6 -0.000044788 0.000043856 -0.000053629 3 6 -0.000044794 -0.000043851 0.000053635 4 6 0.000053555 0.000003561 -0.000023771 5 6 -0.000030094 0.000092195 -0.000009937 6 6 -0.000030128 -0.000092208 0.000009942 7 1 0.000006963 0.000006480 0.000005878 8 1 0.000010324 0.000001075 0.000033964 9 1 0.000006964 -0.000006475 -0.000005878 10 1 -0.000000083 -0.000007509 -0.000005771 11 1 -0.000000087 0.000007507 0.000005774 12 1 0.000004129 -0.000007456 -0.000002055 13 1 0.000004131 0.000007453 0.000002055 14 1 0.000010326 -0.000001080 -0.000033968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092208 RMS 0.000031857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070880 RMS 0.000014020 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3507D+00 4.8259D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.03D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02228 0.02345 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09585 0.12025 Eigenvalues --- 0.12288 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20943 0.21999 0.28066 0.30974 0.31660 Eigenvalues --- 0.32382 0.32889 0.32982 0.33236 0.35140 Eigenvalues --- 0.35141 0.35177 0.35215 0.38150 0.53654 Eigenvalues --- 0.55709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67565918D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25396 -0.28528 0.01603 0.05086 -0.03558 Iteration 1 RMS(Cart)= 0.00077444 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R4 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R5 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R6 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R9 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R10 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R11 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R12 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 2.10166 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A2 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A3 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A4 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A5 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A6 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A7 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A8 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A9 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A10 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A12 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A13 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A14 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 2.10166 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A17 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A18 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A21 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A24 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 D1 -0.52405 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D2 1.58656 0.00000 -0.00101 -0.00020 -0.00121 1.58536 D3 -2.67328 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D4 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68532 D5 -1.48629 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D6 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D7 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D8 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D9 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D10 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D11 0.73529 0.00001 0.00143 0.00011 0.00154 0.73683 D12 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D13 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36247 D14 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36247 D15 0.79422 0.00000 0.00135 0.00025 0.00161 0.79583 D16 2.81962 0.00000 0.00153 0.00027 0.00181 2.82143 D17 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D18 -1.23117 0.00000 0.00118 0.00023 0.00140 -1.22977 D19 0.79422 0.00000 0.00135 0.00025 0.00161 0.79583 D20 -0.52405 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D21 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68532 D22 -2.67328 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D23 0.53705 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D24 1.58656 0.00000 -0.00101 -0.00020 -0.00121 1.58536 D25 -1.48629 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D26 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D27 -3.08723 0.00000 -0.00006 -0.00001 -0.00006 -3.08729 D28 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D29 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D30 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D31 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D32 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D33 0.19990 0.00000 0.00061 0.00007 0.00068 0.20058 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002593 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-5.120101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105386 -1.423479 0.092810 2 6 0 -1.203499 -0.736058 -0.225277 3 6 0 -1.203406 0.736211 0.225275 4 6 0 0.105567 1.423466 -0.092811 5 6 0 1.252054 0.723856 -0.118685 6 6 0 1.251962 -0.724015 0.118684 7 1 0 -2.045216 1.267861 -0.233781 8 1 0 -1.369300 -0.788392 -1.315145 9 1 0 -2.045377 -1.267601 0.233778 10 1 0 0.107352 -2.502028 0.235030 11 1 0 0.107670 2.502014 -0.235031 12 1 0 2.202785 1.221316 -0.297194 13 1 0 2.202630 -1.221596 0.297194 14 1 0 -1.369201 0.788566 1.315143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479464 1.343337 0.000000 6 C 1.343337 2.479464 2.858750 2.443486 1.467200 7 H 3.460500 2.173534 1.096371 2.161007 3.343827 8 H 2.135502 1.103649 2.173667 2.926029 3.254214 9 H 2.161007 1.096371 2.173534 3.460500 3.868228 10 H 1.087887 2.246967 3.493475 3.939160 3.441189 11 H 3.939160 3.493475 2.246967 1.087887 2.117781 12 H 3.397959 3.929282 3.480005 2.116828 1.087760 13 H 2.116828 3.480005 3.929282 3.397959 2.204843 14 H 2.926029 2.173667 1.103649 2.135502 2.988482 6 7 8 9 10 6 C 0.000000 7 H 3.868228 0.000000 8 H 2.988482 2.419585 0.000000 9 H 3.343827 2.578213 1.756669 0.000000 10 H 2.117781 4.366394 2.742278 2.481542 0.000000 11 H 3.441189 2.481542 3.764952 4.366394 5.026072 12 H 2.204843 4.248729 4.223144 4.952123 4.305507 13 H 1.087760 4.952123 3.942840 4.248730 2.456331 14 H 3.254214 1.756669 3.066792 2.419585 3.764952 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.305507 2.514183 0.000000 14 H 2.742278 3.942840 4.223144 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 0.113665 1.425044 -0.064320 2 6 0 -1.195264 0.731482 0.239954 3 6 0 -1.195265 -0.731481 -0.239954 4 6 0 0.113664 -1.425044 0.064320 5 6 0 1.260196 -0.726165 0.104181 6 6 0 1.260196 0.726164 -0.104181 7 1 0 -2.037109 -1.272153 0.208377 8 1 0 -1.361062 0.762018 1.330651 9 1 0 -2.037108 1.272154 -0.208377 10 1 0 0.115700 2.506221 -0.184940 11 1 0 0.115698 -2.506222 0.184940 12 1 0 2.210895 -1.227157 0.272704 13 1 0 2.210896 1.227155 -0.272704 14 1 0 -1.361062 -0.762017 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411557 2.6739991 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 218.5609416171 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= 1.42D-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\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000000 0.000000 Ang= -0.01 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 0.000016771 -0.000000047 -0.000000801 2 6 -0.000018479 0.000010545 -0.000007276 3 6 -0.000018480 -0.000010544 0.000007273 4 6 0.000016771 0.000000049 0.000000804 5 6 -0.000007834 0.000016736 -0.000001035 6 6 -0.000007840 -0.000016735 0.000001038 7 1 0.000005579 -0.000000656 0.000001005 8 1 0.000001356 -0.000002022 0.000004250 9 1 0.000005580 0.000000654 -0.000001005 10 1 0.000001318 0.000000251 -0.000003149 11 1 0.000001319 -0.000000251 0.000003148 12 1 0.000001290 -0.000002000 0.000001829 13 1 0.000001290 0.000002000 -0.000001831 14 1 0.000001357 0.000002021 -0.000004249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018480 RMS 0.000007582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012493 RMS 0.000003250 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.56D-08 DEPred=-5.12D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.21D-03 DXMaxT set to 8.03D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01333 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06012 0.08892 0.09322 0.09413 0.12022 Eigenvalues --- 0.12091 0.15941 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28055 0.30974 0.31385 Eigenvalues --- 0.32332 0.32382 0.32889 0.33384 0.35037 Eigenvalues --- 0.35141 0.35162 0.35177 0.35457 0.53653 Eigenvalues --- 0.54562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07423 -0.08680 0.00896 -0.00362 0.00723 Iteration 1 RMS(Cart)= 0.00021265 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R4 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R5 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R6 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R8 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R9 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R10 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R11 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R12 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A2 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A3 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A4 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A5 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A6 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A7 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A8 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A9 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A12 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A13 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A17 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A18 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A21 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A24 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 D1 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D2 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D3 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D4 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68558 D5 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D6 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D7 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D8 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D9 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D10 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D11 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D12 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D13 -1.36247 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D14 -1.36247 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D15 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D16 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D17 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D18 -1.22977 0.00000 -0.00041 -0.00006 -0.00047 -1.23023 D19 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D20 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D21 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68558 D22 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D23 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D24 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D25 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D26 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D27 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D28 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D29 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D30 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D31 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D32 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D33 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.785293D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0964 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0964 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.6676 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.4323 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.8645 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5317 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.9451 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9697 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.9451 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.5317 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.8645 -DE/DX = 0.0 ! ! A14 A(4,3,14) 108.4323 -DE/DX = 0.0 ! ! A15 A(7,3,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.6676 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,12) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,12) 118.5487 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.0857 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 90.8343 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -153.2283 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 153.8573 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -85.2227 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 30.7147 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -176.8888 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 177.9059 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 42.217 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 165.8783 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -78.0635 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -78.0635 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 45.5977 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 161.6559 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 165.8783 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -70.4605 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 45.5977 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -30.0857 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 153.8573 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -153.2283 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 30.7147 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 90.8343 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -85.2227 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.9342 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -176.8888 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 177.9059 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 13.7962 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -167.3557 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -167.3557 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 11.4925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105386 -1.423479 0.092810 2 6 0 -1.203499 -0.736058 -0.225277 3 6 0 -1.203406 0.736211 0.225275 4 6 0 0.105567 1.423466 -0.092811 5 6 0 1.252054 0.723856 -0.118685 6 6 0 1.251962 -0.724015 0.118684 7 1 0 -2.045216 1.267861 -0.233781 8 1 0 -1.369300 -0.788392 -1.315145 9 1 0 -2.045377 -1.267601 0.233778 10 1 0 0.107352 -2.502028 0.235030 11 1 0 0.107670 2.502014 -0.235031 12 1 0 2.202785 1.221316 -0.297194 13 1 0 2.202630 -1.221596 0.297194 14 1 0 -1.369201 0.788566 1.315143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479464 1.343337 0.000000 6 C 1.343337 2.479464 2.858750 2.443486 1.467200 7 H 3.460500 2.173534 1.096371 2.161007 3.343827 8 H 2.135502 1.103649 2.173667 2.926029 3.254214 9 H 2.161007 1.096371 2.173534 3.460500 3.868228 10 H 1.087887 2.246967 3.493475 3.939160 3.441189 11 H 3.939160 3.493475 2.246967 1.087887 2.117781 12 H 3.397959 3.929282 3.480005 2.116828 1.087760 13 H 2.116828 3.480005 3.929282 3.397959 2.204843 14 H 2.926029 2.173667 1.103649 2.135502 2.988482 6 7 8 9 10 6 C 0.000000 7 H 3.868228 0.000000 8 H 2.988482 2.419585 0.000000 9 H 3.343827 2.578213 1.756669 0.000000 10 H 2.117781 4.366394 2.742278 2.481542 0.000000 11 H 3.441189 2.481542 3.764952 4.366394 5.026072 12 H 2.204843 4.248729 4.223144 4.952123 4.305507 13 H 1.087760 4.952123 3.942840 4.248730 2.456331 14 H 3.254214 1.756669 3.066792 2.419585 3.764952 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.305507 2.514183 0.000000 14 H 2.742278 3.942840 4.223144 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 0.113665 1.425044 -0.064320 2 6 0 -1.195264 0.731482 0.239954 3 6 0 -1.195265 -0.731481 -0.239954 4 6 0 0.113664 -1.425044 0.064320 5 6 0 1.260196 -0.726165 0.104181 6 6 0 1.260196 0.726164 -0.104181 7 1 0 -2.037109 -1.272153 0.208377 8 1 0 -1.361062 0.762018 1.330651 9 1 0 -2.037108 1.272154 -0.208377 10 1 0 0.115700 2.506221 -0.184940 11 1 0 0.115698 -2.506222 0.184940 12 1 0 2.210895 -1.227157 0.272704 13 1 0 2.210896 1.227155 -0.272704 14 1 0 -1.361062 -0.762017 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411557 2.6739991 ********************************************************************** 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 -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934232 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035436 3 C -0.028050 0.372943 5.031065 0.371965 -0.035436 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934232 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035436 0.665112 4.826546 0.435981 6 C 0.665112 -0.035436 -0.027372 -0.032211 0.435981 4.826546 7 H 0.003799 -0.032908 0.364904 -0.029602 0.003142 0.000777 8 H -0.041263 0.359874 -0.036899 0.001472 0.003809 -0.007369 9 H -0.029602 0.364904 -0.032908 0.003799 0.000777 0.003142 10 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 11 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 12 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 13 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 14 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 7 8 9 10 11 12 1 C 0.003799 -0.041263 -0.029602 0.361438 0.000278 0.005827 2 C -0.032908 0.359874 0.364904 -0.051529 0.003777 -0.000093 3 C 0.364904 -0.036899 -0.032908 0.003777 -0.051529 0.006482 4 C -0.029602 0.001472 0.003799 0.000278 0.361438 -0.050021 5 C 0.003142 0.003809 0.000777 0.005068 -0.035830 0.361585 6 C 0.000777 -0.007369 0.003142 -0.035830 0.005068 -0.047882 7 H 0.599606 -0.006978 -0.000081 -0.000140 -0.004162 -0.000148 8 H -0.006978 0.606490 -0.037742 0.002543 0.000035 0.000007 9 H -0.000081 -0.037742 0.599606 -0.004162 -0.000140 0.000009 10 H -0.000140 0.002543 -0.004162 0.600692 0.000013 -0.000167 11 H -0.004162 0.000035 -0.000140 0.000013 0.600692 -0.008026 12 H -0.000148 0.000007 0.000009 -0.000167 -0.008026 0.614979 13 H 0.000009 -0.000178 -0.000148 -0.008026 -0.000167 -0.005102 14 H -0.037742 0.006698 -0.006978 0.000035 0.002543 -0.000178 13 14 1 C -0.050021 0.001472 2 C 0.006482 -0.036899 3 C -0.000093 0.359874 4 C 0.005827 -0.041263 5 C -0.047882 -0.007369 6 C 0.361585 0.003809 7 H 0.000009 -0.037742 8 H -0.000178 0.006698 9 H -0.000148 -0.006978 10 H -0.008026 0.000035 11 H -0.000167 0.002543 12 H -0.005102 -0.000178 13 H 0.614979 0.000007 14 H 0.000007 0.606490 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.139524 8 H 0.149503 9 H 0.139524 10 H 0.126011 11 H 0.126011 12 H 0.122730 13 H 0.122730 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009696 3 C -0.009696 4 C 0.002886 5 C 0.006810 6 C 0.006810 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609416171D+02 E-N=-9.769113261137D+02 KE= 2.310703020044D+02 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RB3LYP|6-31G(d)|C6H8|SL8514|28-Feb -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity int=grid=ultrafin e||cyclohexadiene b3lyp 631gd||0,1|C,0.1053860537,-1.4234787563,0.0928 096052|C,-1.2034989998,-0.7360578411,-0.2252766321|C,-1.2034056352,0.7 362109235,0.2252747692|C,0.1055669616,1.4234655207,-0.0928105856|C,1.2 520538594,0.7238561462,-0.1186846149|C,1.2519618127,-0.7240150498,0.11 86843866|H,-2.0452158508,1.2678614124,-0.2337809208|H,-1.3692997526,-0 .7883922955,-1.3151446489|H,-2.0453770835,-1.2676013746,0.2337784511|H ,0.1073518421,-2.5020278849,0.2350298364|H,0.1076698792,2.5020143976,- 0.2350307686|H,2.202785399,1.2213159487,-0.2971938259|H,2.2026300213,- 1.2215956265,0.2971942816|H,-1.3692005071,0.7885664797,1.3151426666||V ersion=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.607e-009|RMSF =7.582e-006|Dipole=-0.1485156,0.0000094,0.|Quadrupole=1.1522417,0.8934 704,-2.0457121,-0.0000163,-0.0000216,-0.357359|PG=C01 [X(C6H8)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 2 minutes 58.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 13:31:30 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_b3lyp_631gd.chk" -------------------------- cyclohexadiene b3lyp 631gd -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1053860537,-1.4234787563,0.0928096052 C,0,-1.2034989998,-0.7360578411,-0.2252766321 C,0,-1.2034056352,0.7362109235,0.2252747692 C,0,0.1055669616,1.4234655207,-0.0928105856 C,0,1.2520538594,0.7238561462,-0.1186846149 C,0,1.2519618127,-0.7240150498,0.1186843866 H,0,-2.0452158508,1.2678614124,-0.2337809208 H,0,-1.3692997526,-0.7883922955,-1.3151446489 H,0,-2.0453770835,-1.2676013746,0.2337784511 H,0,0.1073518421,-2.5020278849,0.2350298364 H,0,0.1076698792,2.5020143976,-0.2350307686 H,0,2.202785399,1.2213159487,-0.2971938259 H,0,2.2026300213,-1.2215956265,0.2971942816 H,0,-1.3692005071,0.7885664797,1.3151426666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5397 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1036 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0964 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4049 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.6676 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 120.8079 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9048 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.4323 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 110.8645 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.5317 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.9451 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 105.9697 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 109.9451 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.5317 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 110.8645 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 108.4323 calculate D2E/DX2 analytically ! ! A15 A(7,3,14) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.4049 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 118.6676 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 120.8079 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 120.7261 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 118.5487 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 120.7261 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.5487 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.0857 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 90.8343 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -153.2283 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 153.8573 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -85.2227 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 30.7147 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.9342 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -176.8888 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) 177.9059 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,13) -0.917 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 42.217 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 165.8783 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -78.0635 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -78.0635 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 45.5977 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 161.6559 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 165.8783 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -70.4605 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,14) 45.5977 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -30.0857 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 153.8573 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) -153.2283 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,11) 30.7147 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 90.8343 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,11) -85.2227 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 1.9342 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) -176.8888 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) 177.9059 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,12) -0.917 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 13.7962 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) -167.3557 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) -167.3557 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) 11.4925 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105386 -1.423479 0.092810 2 6 0 -1.203499 -0.736058 -0.225277 3 6 0 -1.203406 0.736211 0.225275 4 6 0 0.105567 1.423466 -0.092811 5 6 0 1.252054 0.723856 -0.118685 6 6 0 1.251962 -0.724015 0.118684 7 1 0 -2.045216 1.267861 -0.233781 8 1 0 -1.369300 -0.788392 -1.315145 9 1 0 -2.045377 -1.267601 0.233778 10 1 0 0.107352 -2.502028 0.235030 11 1 0 0.107670 2.502014 -0.235031 12 1 0 2.202785 1.221316 -0.297194 13 1 0 2.202630 -1.221596 0.297194 14 1 0 -1.369201 0.788566 1.315143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858750 2.479464 1.343337 0.000000 6 C 1.343337 2.479464 2.858750 2.443486 1.467200 7 H 3.460500 2.173534 1.096371 2.161007 3.343827 8 H 2.135502 1.103649 2.173667 2.926029 3.254214 9 H 2.161007 1.096371 2.173534 3.460500 3.868228 10 H 1.087887 2.246967 3.493475 3.939160 3.441189 11 H 3.939160 3.493475 2.246967 1.087887 2.117781 12 H 3.397959 3.929282 3.480005 2.116828 1.087760 13 H 2.116828 3.480005 3.929282 3.397959 2.204843 14 H 2.926029 2.173667 1.103649 2.135502 2.988482 6 7 8 9 10 6 C 0.000000 7 H 3.868228 0.000000 8 H 2.988482 2.419585 0.000000 9 H 3.343827 2.578213 1.756669 0.000000 10 H 2.117781 4.366394 2.742278 2.481542 0.000000 11 H 3.441189 2.481542 3.764952 4.366394 5.026072 12 H 2.204843 4.248729 4.223144 4.952123 4.305507 13 H 1.087760 4.952123 3.942840 4.248730 2.456331 14 H 3.254214 1.756669 3.066792 2.419585 3.764952 11 12 13 14 11 H 0.000000 12 H 2.456331 0.000000 13 H 4.305507 2.514183 0.000000 14 H 2.742278 3.942840 4.223144 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 0.113665 1.425044 -0.064320 2 6 0 -1.195264 0.731482 0.239954 3 6 0 -1.195265 -0.731481 -0.239954 4 6 0 0.113664 -1.425044 0.064320 5 6 0 1.260196 -0.726165 0.104181 6 6 0 1.260196 0.726164 -0.104181 7 1 0 -2.037109 -1.272153 0.208377 8 1 0 -1.361062 0.762018 1.330651 9 1 0 -2.037108 1.272154 -0.208377 10 1 0 0.115700 2.506221 -0.184940 11 1 0 0.115698 -2.506222 0.184940 12 1 0 2.210895 -1.227157 0.272704 13 1 0 2.210896 1.227155 -0.272704 14 1 0 -1.361062 -0.762017 -1.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411557 2.6739991 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 218.5609416171 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= 1.42D-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\sl8514\Desktop\year_3_comp_lab\exercise_2\cyclohexadiene_b3lyp_631gd.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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-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= 7.69D+01 6.77D+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= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.13D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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 -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934231 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035436 3 C -0.028050 0.372943 5.031065 0.371965 -0.035436 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934231 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035436 0.665112 4.826546 0.435981 6 C 0.665112 -0.035436 -0.027372 -0.032211 0.435981 4.826546 7 H 0.003799 -0.032908 0.364904 -0.029602 0.003142 0.000777 8 H -0.041263 0.359874 -0.036899 0.001472 0.003809 -0.007369 9 H -0.029602 0.364904 -0.032908 0.003799 0.000777 0.003142 10 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 11 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 12 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 13 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 14 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 7 8 9 10 11 12 1 C 0.003799 -0.041263 -0.029602 0.361438 0.000278 0.005827 2 C -0.032908 0.359874 0.364904 -0.051529 0.003777 -0.000093 3 C 0.364904 -0.036899 -0.032908 0.003777 -0.051529 0.006482 4 C -0.029602 0.001472 0.003799 0.000278 0.361438 -0.050021 5 C 0.003142 0.003809 0.000777 0.005068 -0.035830 0.361585 6 C 0.000777 -0.007369 0.003142 -0.035830 0.005068 -0.047882 7 H 0.599606 -0.006978 -0.000081 -0.000140 -0.004162 -0.000148 8 H -0.006978 0.606490 -0.037742 0.002543 0.000035 0.000007 9 H -0.000081 -0.037742 0.599606 -0.004162 -0.000140 0.000009 10 H -0.000140 0.002543 -0.004162 0.600692 0.000013 -0.000167 11 H -0.004162 0.000035 -0.000140 0.000013 0.600692 -0.008026 12 H -0.000148 0.000007 0.000009 -0.000167 -0.008026 0.614979 13 H 0.000009 -0.000178 -0.000148 -0.008026 -0.000167 -0.005102 14 H -0.037742 0.006698 -0.006978 0.000035 0.002543 -0.000178 13 14 1 C -0.050021 0.001472 2 C 0.006482 -0.036899 3 C -0.000093 0.359874 4 C 0.005827 -0.041263 5 C -0.047882 -0.007369 6 C 0.361585 0.003809 7 H 0.000009 -0.037742 8 H -0.000178 0.006698 9 H -0.000148 -0.006978 10 H -0.008026 0.000035 11 H -0.000167 0.002543 12 H -0.005102 -0.000178 13 H 0.614979 0.000007 14 H 0.000007 0.606490 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.139524 8 H 0.149503 9 H 0.139524 10 H 0.126011 11 H 0.126011 12 H 0.122729 13 H 0.122729 14 H 0.149503 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009697 3 C -0.009697 4 C 0.002886 5 C 0.006810 6 C 0.006810 APT charges: 1 1 C -0.029413 2 C 0.103924 3 C 0.103924 4 C -0.029413 5 C 0.000927 6 C 0.000927 7 H -0.031001 8 H -0.043327 9 H -0.031001 10 H -0.002467 11 H -0.002467 12 H 0.001357 13 H 0.001357 14 H -0.043327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031880 2 C 0.029596 3 C 0.029596 4 C -0.031880 5 C 0.002284 6 C 0.002284 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1372 ZZZX= 0.0000 ZZZY= 1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= -3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609416171D+02 E-N=-9.769113247094D+02 KE= 2.310703016188D+02 Exact polarizability: 69.200 0.000 69.202 0.000 -1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 -2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5878 -7.8220 -4.9413 0.0005 0.0006 0.0007 Low frequencies --- 189.1883 300.9961 480.9315 Diagonal vibrational polarizability: 0.9949467 1.1421443 3.9889886 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 -- 189.1883 300.9957 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 0.00 0.00 0.18 0.09 0.05 0.05 2 6 0.04 -0.05 0.14 -0.05 0.01 -0.04 0.13 -0.13 -0.07 3 6 0.04 0.05 -0.14 0.05 0.01 -0.04 -0.13 -0.13 -0.07 4 6 -0.02 0.01 0.05 0.00 0.00 0.18 -0.09 0.05 0.05 5 6 -0.02 0.01 0.09 0.02 -0.03 -0.13 -0.11 0.11 -0.04 6 6 -0.02 -0.01 -0.09 -0.02 -0.03 -0.13 0.11 0.11 -0.04 7 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 8 1 0.29 -0.28 0.18 -0.34 0.08 -0.09 0.31 -0.33 -0.03 9 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 10 1 -0.06 -0.03 -0.17 0.05 0.03 0.45 -0.04 0.08 0.34 11 1 -0.06 0.03 0.17 -0.05 0.03 0.45 0.04 0.08 0.34 12 1 -0.04 0.04 0.24 0.04 0.01 -0.13 -0.17 0.06 0.15 13 1 -0.04 -0.04 -0.24 -0.04 0.01 -0.13 0.17 0.06 0.15 14 1 0.29 0.28 -0.18 0.34 0.08 -0.09 -0.31 -0.33 -0.03 4 5 6 A A A Frequencies -- 519.3753 572.5835 674.7484 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.15 0.00 0.34 0.01 0.04 0.01 0.06 2 6 0.01 -0.02 -0.01 0.19 0.06 -0.03 0.02 -0.04 0.01 3 6 0.01 0.02 0.01 0.19 -0.06 0.03 -0.02 -0.04 0.01 4 6 -0.03 0.00 0.15 0.00 -0.34 -0.01 -0.04 0.01 0.06 5 6 0.00 -0.02 -0.17 -0.21 -0.03 0.03 -0.05 0.04 0.02 6 6 0.00 0.02 0.17 -0.21 0.03 -0.03 0.05 0.04 0.02 7 1 -0.13 0.05 -0.23 0.03 0.19 0.03 -0.13 -0.01 -0.16 8 1 0.31 -0.07 0.04 0.18 0.07 -0.03 -0.19 -0.02 -0.03 9 1 -0.13 -0.05 0.23 0.03 -0.19 -0.03 0.13 -0.01 -0.16 10 1 -0.01 0.02 0.02 0.07 0.36 0.19 -0.10 -0.05 -0.45 11 1 -0.01 -0.02 -0.02 0.07 -0.36 -0.19 0.10 -0.05 -0.45 12 1 0.04 -0.08 -0.52 -0.06 0.22 -0.05 -0.03 -0.07 -0.43 13 1 0.04 0.08 0.52 -0.06 -0.22 0.05 0.03 -0.07 -0.43 14 1 0.31 0.07 -0.04 0.18 -0.07 0.03 0.19 -0.02 -0.03 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7739 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 2 6 0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 3 6 -0.01 -0.03 0.09 0.00 0.01 0.03 0.20 0.16 0.06 4 6 -0.02 -0.05 -0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 5 6 -0.09 0.06 -0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 6 6 0.09 0.06 -0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 7 1 -0.13 -0.16 -0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 8 1 -0.22 0.42 0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 9 1 0.13 -0.16 -0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 10 1 -0.07 -0.02 0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 11 1 0.07 -0.02 0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 12 1 -0.13 0.06 0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 13 1 0.13 0.06 0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 14 1 0.22 0.42 0.03 0.10 0.00 0.01 -0.05 0.04 0.10 10 11 12 A A A Frequencies -- 938.2284 971.2257 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 -0.07 2 6 -0.15 -0.05 0.03 0.03 0.09 0.04 0.03 -0.02 0.00 3 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 -0.03 -0.02 0.00 4 6 -0.08 0.14 -0.03 0.05 0.09 0.00 0.01 0.03 -0.07 5 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 0.02 -0.01 0.08 6 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 -0.02 -0.01 0.08 7 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 -0.01 -0.08 -0.05 8 1 -0.13 -0.16 0.03 0.05 0.12 0.04 0.02 0.08 -0.01 9 1 -0.33 -0.34 0.04 0.11 0.19 0.02 0.01 -0.08 -0.05 10 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 0.06 0.09 0.43 11 1 -0.23 0.15 -0.05 0.42 0.11 0.11 -0.06 0.09 0.43 12 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 0.07 -0.12 -0.51 13 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 -0.07 -0.12 -0.51 14 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 -0.02 0.08 -0.01 13 14 15 A A A Frequencies -- 989.2772 1012.6116 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.01 0.17 0.01 -0.01 0.01 -0.10 2 6 0.00 -0.02 0.01 0.17 -0.09 0.03 0.02 0.01 0.18 3 6 0.00 0.02 -0.01 -0.17 -0.09 0.03 0.02 -0.01 -0.18 4 6 0.01 -0.01 -0.05 -0.01 0.17 0.01 -0.01 -0.01 0.10 5 6 -0.01 0.02 0.08 0.17 -0.09 -0.02 0.01 -0.02 0.00 6 6 -0.01 -0.02 -0.08 -0.17 -0.09 -0.02 0.01 0.02 0.00 7 1 0.01 0.03 0.02 -0.26 -0.19 -0.26 0.28 -0.02 0.29 8 1 -0.06 -0.04 0.00 -0.09 0.21 -0.02 -0.48 0.12 0.09 9 1 0.01 -0.03 -0.02 0.26 -0.19 -0.26 0.28 0.02 -0.29 10 1 -0.04 -0.04 -0.39 0.00 0.14 -0.21 -0.02 0.04 0.14 11 1 -0.04 0.04 0.39 0.00 0.14 -0.21 -0.02 -0.04 -0.14 12 1 0.07 -0.05 -0.56 0.14 -0.04 0.30 0.04 -0.01 -0.14 13 1 0.07 0.05 0.56 -0.14 -0.04 0.30 0.04 0.01 0.14 14 1 -0.06 0.04 0.00 0.09 0.21 -0.02 -0.48 -0.12 -0.09 16 17 18 A A A Frequencies -- 1078.0505 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 6 0.06 0.13 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 3 6 0.06 -0.13 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.05 4 6 -0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 6 6 -0.01 0.06 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 7 1 0.18 -0.38 -0.09 0.16 -0.30 -0.04 0.20 -0.23 0.05 8 1 0.21 0.26 0.04 0.05 0.01 -0.01 0.37 0.47 0.00 9 1 0.18 0.38 0.09 0.16 0.30 0.04 -0.20 -0.23 0.05 10 1 -0.16 -0.05 -0.04 -0.42 0.02 0.04 -0.13 -0.01 -0.07 11 1 -0.16 0.05 0.04 -0.42 -0.02 -0.04 0.13 -0.01 -0.07 12 1 -0.16 -0.34 -0.04 0.22 0.39 -0.03 -0.04 -0.07 -0.05 13 1 -0.16 0.34 0.04 0.22 -0.39 0.03 0.04 -0.07 -0.05 14 1 0.21 -0.26 -0.04 0.05 -0.01 0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4662 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.03 -0.02 0.03 0.05 -0.01 -0.01 2 6 0.00 0.02 0.00 0.01 0.06 0.05 0.05 0.07 0.00 3 6 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.05 0.07 0.00 4 6 0.04 0.03 -0.01 -0.03 0.02 -0.03 -0.05 -0.01 -0.01 5 6 -0.02 -0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 0.01 6 6 0.02 -0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 0.01 7 1 -0.05 0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 -0.03 8 1 -0.05 -0.07 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 9 1 0.05 0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 -0.03 10 1 -0.53 0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 0.04 11 1 0.53 0.04 0.08 -0.20 0.02 0.00 0.33 0.00 0.04 12 1 -0.21 -0.37 0.05 0.13 0.19 0.00 0.16 0.30 -0.03 13 1 0.21 -0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 -0.03 14 1 0.05 -0.07 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 2 6 0.05 0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 3 6 0.05 -0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 4 6 -0.03 0.03 0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 5 6 0.02 0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 6 6 0.02 -0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 7 1 -0.12 0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 8 1 -0.26 -0.59 -0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 9 1 -0.12 -0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 10 1 -0.13 -0.02 0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 11 1 -0.13 0.02 -0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 12 1 0.06 0.08 -0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 13 1 0.06 -0.08 0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 14 1 -0.26 0.59 0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4702 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 2 6 0.04 -0.03 -0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 3 6 -0.04 -0.03 -0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 5 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 6 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 7 1 0.16 0.10 0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 8 1 -0.42 0.24 -0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 9 1 -0.16 0.10 0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 10 1 0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 11 1 -0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 12 1 0.01 0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 13 1 -0.01 0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 14 1 0.42 0.24 -0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 28 29 30 A A A Frequencies -- 1724.2951 2979.8663 2991.0235 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.01 0.00 0.01 0.00 -0.05 0.02 -0.01 -0.05 3 6 -0.04 -0.01 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.05 4 6 0.29 0.12 0.02 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 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.12 0.03 -0.11 -0.04 -0.03 0.04 0.13 0.08 -0.09 8 1 0.07 -0.01 0.01 -0.10 0.02 0.69 -0.09 0.01 0.68 9 1 0.12 0.03 -0.11 -0.04 0.03 -0.04 -0.13 0.08 -0.09 10 1 0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.25 0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 -0.01 0.01 -0.10 -0.02 -0.69 0.09 0.01 0.68 31 32 33 A A A Frequencies -- 3075.6358 3075.9601 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2022 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 -0.04 0.00 2 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 3 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 7 1 0.52 0.33 -0.29 0.54 0.35 -0.29 0.02 0.01 -0.01 8 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 9 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 -0.02 0.01 -0.01 10 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 11 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 14 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 5 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 6 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 7 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 10 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 11 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 12 1 -0.35 0.19 -0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 13 1 -0.35 -0.19 0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 357.03716 358.00148 674.92215 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328043D-43 -43.484069 -100.125768 Total V=0 0.994788D+13 12.997731 29.928381 Vib (Bot) 0.110805D-55 -55.955441 -128.842164 Vib (Bot) 1 0.105820D+01 0.024568 0.056571 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526359 1.211985 Vib (V=0) 1 0.167038D+01 0.222815 0.513052 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016799 -0.000000028 -0.000000801 2 6 -0.000018464 0.000010536 -0.000007275 3 6 -0.000018465 -0.000010535 0.000007272 4 6 0.000016800 0.000000030 0.000000803 5 6 -0.000007866 0.000016730 -0.000001030 6 6 -0.000007872 -0.000016729 0.000001032 7 1 0.000005574 -0.000000655 0.000001004 8 1 0.000001352 -0.000002020 0.000004248 9 1 0.000005575 0.000000653 -0.000001003 10 1 0.000001315 0.000000250 -0.000003148 11 1 0.000001317 -0.000000251 0.000003148 12 1 0.000001292 -0.000001999 0.000001828 13 1 0.000001292 0.000002000 -0.000001830 14 1 0.000001353 0.000002019 -0.000004247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018465 RMS 0.000007584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012486 RMS 0.000003250 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018688 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R5 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R6 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R9 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R10 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A2 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A3 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A4 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A5 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A6 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A7 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A8 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A9 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A12 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A13 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A14 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A17 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A21 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 D1 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D2 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D3 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D4 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D5 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D6 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D7 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D8 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D9 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D10 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D11 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D12 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D13 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D14 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D15 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D16 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D17 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D18 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D19 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D20 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D21 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D22 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D23 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D24 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D25 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D26 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D27 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D28 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D29 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D30 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D31 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D32 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D33 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.688364D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0964 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0964 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4049 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.6676 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.4323 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.8645 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5317 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.9451 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9697 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.9451 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.5317 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.8645 -DE/DX = 0.0 ! ! A14 A(4,3,14) 108.4323 -DE/DX = 0.0 ! ! A15 A(7,3,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.6676 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,12) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,12) 118.5487 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5487 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.0857 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 90.8343 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -153.2283 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 153.8573 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -85.2227 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 30.7147 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.9342 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -176.8888 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 177.9059 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 42.217 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 165.8783 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -78.0635 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -78.0635 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 45.5977 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 161.6559 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 165.8783 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -70.4605 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 45.5977 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -30.0857 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 153.8573 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -153.2283 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 30.7147 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 90.8343 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -85.2227 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.9342 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -176.8888 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 177.9059 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 13.7962 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -167.3557 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -167.3557 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 11.4925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|6-31G(d)|C6H8|SL8514|28-Feb -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||cyclohexadiene b3lyp 631gd||0,1|C,0.1053860537,-1.4234787563, 0.0928096052|C,-1.2034989998,-0.7360578411,-0.2252766321|C,-1.20340563 52,0.7362109235,0.2252747692|C,0.1055669616,1.4234655207,-0.0928105856 |C,1.2520538594,0.7238561462,-0.1186846149|C,1.2519618127,-0.724015049 8,0.1186843866|H,-2.0452158508,1.2678614124,-0.2337809208|H,-1.3692997 526,-0.7883922955,-1.3151446489|H,-2.0453770835,-1.2676013746,0.233778 4511|H,0.1073518421,-2.5020278849,0.2350298364|H,0.1076698792,2.502014 3976,-0.2350307686|H,2.202785399,1.2213159487,-0.2971938259|H,2.202630 0213,-1.2215956265,0.2971942816|H,-1.3692005071,0.7885664797,1.3151426 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 28 13:33:51 2017.