Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4604. 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 19-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\optimizatio n\jsheny3_ex2_cyclohexadiene_b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20212 -0.74785 -0.18464 H -1.462 -0.86604 -1.25943 H -2.00149 -1.2663 0.37955 C -1.20212 0.74785 0.18464 H -1.462 0.86604 1.25943 H -2.00149 1.2663 -0.37955 C 0.12095 -1.419 0.04878 H 0.08764 -2.49971 0.15945 C 1.27122 -0.72793 0.0804 H 2.23557 -1.2082 0.22639 C 1.27122 0.72793 -0.0804 H 2.23557 1.20821 -0.22639 C 0.12094 1.419 -0.04878 H 0.08764 2.49971 -0.15945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1121 estimate D2E/DX2 ! ! R2 R(1,3) 1.1073 estimate D2E/DX2 ! ! R3 R(1,4) 1.5406 estimate D2E/DX2 ! ! R4 R(1,7) 1.5018 estimate D2E/DX2 ! ! R5 R(4,5) 1.1121 estimate D2E/DX2 ! ! R6 R(4,6) 1.1073 estimate D2E/DX2 ! ! R7 R(4,13) 1.5018 estimate D2E/DX2 ! ! R8 R(7,8) 1.0869 estimate D2E/DX2 ! ! R9 R(7,9) 1.3423 estimate D2E/DX2 ! ! R10 R(9,10) 1.0872 estimate D2E/DX2 ! ! R11 R(9,11) 1.4647 estimate D2E/DX2 ! ! R12 R(11,12) 1.0872 estimate D2E/DX2 ! ! R13 R(11,13) 1.3423 estimate D2E/DX2 ! ! R14 R(13,14) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.901 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5635 estimate D2E/DX2 ! ! A3 A(2,1,7) 107.9751 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4163 estimate D2E/DX2 ! ! A5 A(3,1,7) 110.338 estimate D2E/DX2 ! ! A6 A(4,1,7) 113.3662 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.5635 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4163 estimate D2E/DX2 ! ! A9 A(1,4,13) 113.3663 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.901 estimate D2E/DX2 ! ! A11 A(5,4,13) 107.9752 estimate D2E/DX2 ! ! A12 A(6,4,13) 110.3379 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.6702 estimate D2E/DX2 ! ! A14 A(1,7,9) 121.907 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.3976 estimate D2E/DX2 ! ! A16 A(7,9,10) 122.4024 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.6073 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.9901 estimate D2E/DX2 ! ! A19 A(9,11,12) 116.9901 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.6073 estimate D2E/DX2 ! ! A21 A(12,11,13) 122.4024 estimate D2E/DX2 ! ! A22 A(4,13,11) 121.907 estimate D2E/DX2 ! ! A23 A(4,13,14) 115.6702 estimate D2E/DX2 ! ! A24 A(11,13,14) 122.3976 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 151.2803 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 35.5871 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -88.0355 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 35.587 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -80.1062 estimate D2E/DX2 ! ! D6 D(3,1,4,13) 156.2712 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -88.0357 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 156.2711 estimate D2E/DX2 ! ! D9 D(7,1,4,13) 32.6485 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -80.0513 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 98.162 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 35.2541 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -146.5325 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 158.3709 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -23.4157 estimate D2E/DX2 ! ! D16 D(1,4,13,11) -23.4158 estimate D2E/DX2 ! ! D17 D(1,4,13,14) 158.3711 estimate D2E/DX2 ! ! D18 D(5,4,13,11) 98.1621 estimate D2E/DX2 ! ! D19 D(5,4,13,14) -80.0511 estimate D2E/DX2 ! ! D20 D(6,4,13,11) -146.5324 estimate D2E/DX2 ! ! D21 D(6,4,13,14) 35.2544 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -178.5878 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 1.563 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -0.495 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 179.6558 estimate D2E/DX2 ! ! D26 D(7,9,11,12) -169.1991 estimate D2E/DX2 ! ! D27 D(7,9,11,13) 10.658 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 10.9438 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -169.1992 estimate D2E/DX2 ! ! D30 D(9,11,13,4) 1.563 estimate D2E/DX2 ! ! D31 D(9,11,13,14) 179.6556 estimate D2E/DX2 ! ! D32 D(12,11,13,4) -178.5879 estimate D2E/DX2 ! ! D33 D(12,11,13,14) -0.4953 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202116 -0.747852 -0.184644 2 1 0 -1.461995 -0.866044 -1.259428 3 1 0 -2.001490 -1.266302 0.379548 4 6 0 -1.202116 0.747851 0.184644 5 1 0 -1.461997 0.866043 1.259428 6 1 0 -2.001490 1.266301 -0.379550 7 6 0 0.120945 -1.418997 0.048784 8 1 0 0.087641 -2.499708 0.159454 9 6 0 1.271218 -0.727927 0.080401 10 1 0 2.235572 -1.208204 0.226389 11 6 0 1.271217 0.727928 -0.080401 12 1 0 2.235571 1.208206 -0.226390 13 6 0 0.120944 1.418997 -0.048784 14 1 0 0.087639 2.499708 -0.159451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112055 0.000000 3 H 1.107295 1.771300 0.000000 4 C 1.540617 2.181178 2.175729 0.000000 5 H 2.181178 3.056920 2.368995 1.112056 0.000000 6 H 2.175730 2.368995 2.643919 1.107296 1.771301 7 C 1.501804 2.126705 2.153474 2.542475 3.031958 8 H 2.202470 2.661476 2.436021 3.494388 3.865178 9 C 2.487575 3.047076 3.330158 2.882042 3.376582 10 H 3.492645 3.999591 4.240227 3.955451 4.363678 11 C 2.882043 3.376581 3.859937 2.487573 3.047077 12 H 3.955452 4.363677 4.943990 3.492645 3.999592 13 C 2.542475 3.031958 3.449496 1.501803 2.126706 14 H 3.494388 3.865178 4.340255 2.202470 2.661475 6 7 8 9 10 6 H 0.000000 7 C 3.449496 0.000000 8 H 4.340255 1.086873 0.000000 9 C 3.859938 1.342276 2.132208 0.000000 10 H 4.943989 2.132516 2.507204 1.087179 0.000000 11 C 3.330157 2.439078 3.446160 1.464709 2.184653 12 H 4.240226 3.383720 4.302453 2.184653 2.458464 13 C 2.153474 2.839671 3.924375 2.439078 3.383719 14 H 2.436021 3.924375 5.009577 3.446160 4.302453 11 12 13 14 11 C 0.000000 12 H 1.087179 0.000000 13 C 1.342276 2.132516 0.000000 14 H 2.132208 2.507204 1.086873 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202117 0.747851 0.184644 2 1 0 -1.461996 0.866042 1.259428 3 1 0 -2.001491 1.266300 -0.379548 4 6 0 -1.202115 -0.747852 -0.184644 5 1 0 -1.461996 -0.866045 -1.259428 6 1 0 -2.001489 -1.266303 0.379550 7 6 0 0.120943 1.418997 -0.048784 8 1 0 0.087638 2.499708 -0.159454 9 6 0 1.271217 0.727928 -0.080401 10 1 0 2.235571 1.208206 -0.226389 11 6 0 1.271218 -0.727927 0.080401 12 1 0 2.235572 -1.208204 0.226390 13 6 0 0.120945 -1.418997 0.048784 14 1 0 0.087642 -2.499708 0.159451 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833321 5.0088334 2.6463570 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 218.3749816629 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=17066918. 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) = -233.417420529 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 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47832 -0.44086 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38387 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01721 0.08838 0.09755 0.13411 0.13701 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17484 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23696 0.26269 0.26643 0.34703 0.42525 Alpha virt. eigenvalues -- 0.48709 0.50164 0.52890 0.54722 0.58423 Alpha virt. eigenvalues -- 0.58821 0.60854 0.61081 0.63701 0.64830 Alpha virt. eigenvalues -- 0.65612 0.66085 0.71689 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83293 0.85245 0.85692 0.86748 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93845 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04687 1.06102 1.07635 1.16827 1.23548 Alpha virt. eigenvalues -- 1.34780 1.36551 1.41146 1.49502 1.51541 Alpha virt. eigenvalues -- 1.58322 1.62074 1.72415 1.75275 1.85143 Alpha virt. eigenvalues -- 1.87241 1.87532 1.93259 1.96224 2.00912 Alpha virt. eigenvalues -- 2.04286 2.06398 2.16610 2.19667 2.21810 Alpha virt. eigenvalues -- 2.23965 2.33845 2.36176 2.39487 2.51283 Alpha virt. eigenvalues -- 2.54002 2.56761 2.61866 2.67866 2.69151 Alpha virt. eigenvalues -- 2.74928 2.96034 3.20048 4.09492 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36369 4.39080 4.62034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040179 0.360145 0.365527 0.362513 -0.035407 -0.032528 2 H 0.360145 0.609694 -0.037873 -0.035407 0.006398 -0.009103 3 H 0.365527 -0.037873 0.600978 -0.032528 -0.009103 0.001299 4 C 0.362513 -0.035407 -0.032528 5.040180 0.360145 0.365527 5 H -0.035407 0.006398 -0.009103 0.360145 0.609695 -0.037873 6 H -0.032528 -0.009103 0.001299 0.365527 -0.037873 0.600978 7 C 0.372522 -0.041577 -0.030325 -0.028674 0.001170 0.003500 8 H -0.055435 0.002232 -0.004140 0.004289 -0.000053 -0.000150 9 C -0.030641 -0.006252 0.002299 -0.028926 0.003189 0.000788 10 H 0.006349 -0.000180 -0.000145 -0.000089 0.000013 0.000009 11 C -0.028926 0.003189 0.000788 -0.030641 -0.006252 0.002299 12 H -0.000089 0.000013 0.000009 0.006349 -0.000180 -0.000145 13 C -0.028674 0.001170 0.003500 0.372522 -0.041577 -0.030325 14 H 0.004289 -0.000053 -0.000150 -0.055435 0.002232 -0.004140 7 8 9 10 11 12 1 C 0.372522 -0.055435 -0.030641 0.006349 -0.028926 -0.000089 2 H -0.041577 0.002232 -0.006252 -0.000180 0.003189 0.000013 3 H -0.030325 -0.004140 0.002299 -0.000145 0.000788 0.000009 4 C -0.028674 0.004289 -0.028926 -0.000089 -0.030641 0.006349 5 H 0.001170 -0.000053 0.003189 0.000013 -0.006252 -0.000180 6 H 0.003500 -0.000150 0.000788 0.000009 0.002299 -0.000145 7 C 4.922814 0.361651 0.670250 -0.049847 -0.031665 0.006189 8 H 0.361651 0.604648 -0.035668 -0.007567 0.005227 -0.000167 9 C 0.670250 -0.035668 4.825975 0.361993 0.429170 -0.049163 10 H -0.049847 -0.007567 0.361993 0.615759 -0.049163 -0.005758 11 C -0.031665 0.005227 0.429170 -0.049163 4.825974 0.361993 12 H 0.006189 -0.000167 -0.049163 -0.005758 0.361993 0.615759 13 C -0.037668 0.000227 -0.031665 0.006189 0.670250 -0.049847 14 H 0.000227 0.000012 0.005227 -0.000167 -0.035668 -0.007567 13 14 1 C -0.028674 0.004289 2 H 0.001170 -0.000053 3 H 0.003500 -0.000150 4 C 0.372522 -0.055435 5 H -0.041577 0.002232 6 H -0.030325 -0.004140 7 C -0.037668 0.000227 8 H 0.000227 0.000012 9 C -0.031665 0.005227 10 H 0.006189 -0.000167 11 C 0.670250 -0.035668 12 H -0.049847 -0.007567 13 C 4.922814 0.361651 14 H 0.361651 0.604648 Mulliken charges: 1 1 C -0.299824 2 H 0.147604 3 H 0.139866 4 C -0.299824 5 H 0.147604 6 H 0.139865 7 C -0.118566 8 H 0.124894 9 C -0.116577 10 H 0.122604 11 C -0.116577 12 H 0.122604 13 C -0.118566 14 H 0.124894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012354 4 C -0.012355 7 C 0.006328 9 C 0.006027 11 C 0.006027 13 C 0.006328 Electronic spatial extent (au): = 510.8950 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= -34.1729 YY= -34.7567 ZZ= -38.5359 XY= 0.0000 XZ= 0.0000 YZ= -0.4009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6489 YY= 1.0652 ZZ= -2.7141 XY= 0.0000 XZ= 0.0000 YZ= -0.4009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6532 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.6965 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.9722 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.4089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9587 YYYY= -298.6338 ZZZZ= -58.1531 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -3.7688 ZZZX= 0.0000 ZZZY= 1.5735 XXYY= -104.0342 XXZZ= -65.0890 YYZZ= -66.6055 XXYZ= -2.9583 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183749816629D+02 E-N=-9.765346645088D+02 KE= 2.310712770480D+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 -0.008398893 -0.000072888 -0.004644042 2 1 0.000443343 0.000079662 0.005051191 3 1 0.004448232 0.002303794 -0.004575024 4 6 -0.008399803 0.000073126 0.004643827 5 1 0.000443475 -0.000079622 -0.005051456 6 1 0.004448556 -0.002304065 0.004575412 7 6 0.001483893 -0.004607530 0.003889342 8 1 0.004401933 -0.001347341 -0.000327715 9 6 -0.001089513 0.000077552 0.001535459 10 1 -0.001288968 -0.003306369 -0.000440286 11 6 -0.001088509 -0.000077603 -0.001535684 12 1 -0.001289285 0.003306220 0.000440401 13 6 0.001483590 0.004607557 -0.003888993 14 1 0.004401950 0.001347508 0.000327569 ------------------------------------------------------------------- Cartesian Forces: Max 0.008399803 RMS 0.003381054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006621535 RMS 0.002402687 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 0.21054 Eigenvalues --- 0.21198 0.21999 0.27767 0.31023 0.31652 Eigenvalues --- 0.32383 0.32383 0.32888 0.32888 0.35141 Eigenvalues --- 0.35141 0.35177 0.35177 0.35487 0.53761 Eigenvalues --- 0.55626 RFO step: Lambda=-2.16990095D-03 EMin= 5.33656274D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02480485 RMS(Int)= 0.00052460 Iteration 2 RMS(Cart)= 0.00054471 RMS(Int)= 0.00025744 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10148 -0.00499 0.00000 -0.01532 -0.01532 2.08616 R2 2.09248 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R3 2.91134 0.00332 0.00000 0.01026 0.01007 2.92142 R4 2.83800 0.00595 0.00000 0.01764 0.01764 2.85564 R5 2.10148 -0.00499 0.00000 -0.01532 -0.01532 2.08616 R6 2.09249 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R7 2.83800 0.00595 0.00000 0.01764 0.01764 2.85564 R8 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R9 2.53653 -0.00177 0.00000 -0.00272 -0.00265 2.53388 R10 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R11 2.76790 0.00396 0.00000 0.01207 0.01215 2.78005 R12 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R13 2.53653 -0.00177 0.00000 -0.00272 -0.00265 2.53388 R14 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 A1 1.84832 -0.00073 0.00000 -0.01002 -0.01009 1.83823 A2 1.91224 0.00014 0.00000 0.00592 0.00591 1.91815 A3 1.88452 0.00056 0.00000 0.00739 0.00774 1.89226 A4 1.90968 0.00066 0.00000 0.00586 0.00616 1.91584 A5 1.92576 -0.00070 0.00000 -0.00308 -0.00307 1.92269 A6 1.97861 0.00001 0.00000 -0.00629 -0.00682 1.97180 A7 1.91224 0.00014 0.00000 0.00592 0.00591 1.91815 A8 1.90967 0.00066 0.00000 0.00586 0.00616 1.91584 A9 1.97861 0.00001 0.00000 -0.00629 -0.00682 1.97180 A10 1.84832 -0.00073 0.00000 -0.01002 -0.01009 1.83823 A11 1.88452 0.00056 0.00000 0.00739 0.00774 1.89226 A12 1.92576 -0.00070 0.00000 -0.00308 -0.00307 1.92269 A13 2.01883 0.00546 0.00000 0.03438 0.03414 2.05297 A14 2.12768 -0.00197 0.00000 -0.01437 -0.01466 2.11302 A15 2.13624 -0.00351 0.00000 -0.02110 -0.02126 2.11498 A16 2.13633 -0.00443 0.00000 -0.02482 -0.02495 2.11137 A17 2.10499 0.00167 0.00000 0.00535 0.00523 2.11022 A18 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 A19 2.04186 0.00276 0.00000 0.01954 0.01940 2.06126 A20 2.10499 0.00167 0.00000 0.00535 0.00523 2.11022 A21 2.13633 -0.00443 0.00000 -0.02482 -0.02495 2.11137 A22 2.12768 -0.00197 0.00000 -0.01437 -0.01466 2.11302 A23 2.01883 0.00546 0.00000 0.03438 0.03414 2.05297 A24 2.13624 -0.00351 0.00000 -0.02110 -0.02126 2.11498 D1 2.64034 -0.00044 0.00000 0.04115 0.04131 2.68165 D2 0.62111 -0.00002 0.00000 0.04655 0.04661 0.66773 D3 -1.53651 0.00039 0.00000 0.05062 0.05083 -1.48568 D4 0.62111 -0.00002 0.00000 0.04655 0.04661 0.66773 D5 -1.39812 0.00041 0.00000 0.05195 0.05192 -1.34620 D6 2.72745 0.00081 0.00000 0.05601 0.05614 2.78358 D7 -1.53651 0.00039 0.00000 0.05062 0.05084 -1.48568 D8 2.72744 0.00081 0.00000 0.05602 0.05614 2.78358 D9 0.56982 0.00121 0.00000 0.06008 0.06036 0.63018 D10 -1.39716 0.00078 0.00000 0.00787 0.00814 -1.38902 D11 1.71325 0.00001 0.00000 -0.03117 -0.03125 1.68200 D12 0.61530 -0.00016 0.00000 -0.00156 -0.00120 0.61410 D13 -2.55747 -0.00092 0.00000 -0.04060 -0.04059 -2.59806 D14 2.76409 0.00019 0.00000 -0.00079 -0.00038 2.76371 D15 -0.40868 -0.00058 0.00000 -0.03983 -0.03977 -0.44845 D16 -0.40868 -0.00058 0.00000 -0.03983 -0.03977 -0.44845 D17 2.76410 0.00019 0.00000 -0.00079 -0.00038 2.76372 D18 1.71325 0.00001 0.00000 -0.03117 -0.03125 1.68200 D19 -1.39716 0.00078 0.00000 0.00786 0.00814 -1.38902 D20 -2.55747 -0.00092 0.00000 -0.04060 -0.04059 -2.59806 D21 0.61530 -0.00016 0.00000 -0.00157 -0.00120 0.61410 D22 -3.11695 0.00058 0.00000 0.03042 0.02981 -3.08713 D23 0.02728 -0.00014 0.00000 -0.00087 -0.00099 0.02629 D24 -0.00864 -0.00008 0.00000 -0.01026 -0.00999 -0.01863 D25 3.13558 -0.00080 0.00000 -0.04154 -0.04079 3.09480 D26 -2.95308 -0.00003 0.00000 -0.00556 -0.00558 -2.95866 D27 0.18602 0.00064 0.00000 0.02402 0.02429 0.21031 D28 0.19100 -0.00069 0.00000 -0.03513 -0.03545 0.15555 D29 -2.95308 -0.00003 0.00000 -0.00555 -0.00558 -2.95866 D30 0.02728 -0.00014 0.00000 -0.00087 -0.00099 0.02629 D31 3.13558 -0.00080 0.00000 -0.04154 -0.04078 3.09480 D32 -3.11695 0.00058 0.00000 0.03042 0.02981 -3.08714 D33 -0.00864 -0.00008 0.00000 -0.01025 -0.00999 -0.01863 Item Value Threshold Converged? Maximum Force 0.006622 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089496 0.001800 NO RMS Displacement 0.024939 0.001200 NO Predicted change in Energy=-1.135815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205899 -0.747692 -0.196077 2 1 0 -1.442514 -0.854820 -1.269035 3 1 0 -2.012871 -1.269715 0.332190 4 6 0 -1.205900 0.747691 0.196076 5 1 0 -1.442516 0.854819 1.269035 6 1 0 -2.012871 1.269713 -0.332191 7 6 0 0.116867 -1.427625 0.071350 8 1 0 0.115763 -2.511428 0.173696 9 6 0 1.260986 -0.728924 0.098647 10 1 0 2.217443 -1.226579 0.241214 11 6 0 1.260985 0.728925 -0.098647 12 1 0 2.217442 1.226581 -0.241215 13 6 0 0.116866 1.427626 -0.071349 14 1 0 0.115761 2.511428 -0.173695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103949 0.000000 3 H 1.096711 1.749676 0.000000 4 C 1.545947 2.184166 2.177074 0.000000 5 H 2.184166 3.060174 2.390947 1.103949 0.000000 6 H 2.177074 2.390947 2.624899 1.096711 1.749676 7 C 1.511138 2.134574 2.151455 2.548974 3.012587 8 H 2.234791 2.693335 2.469424 3.516980 3.867767 9 C 2.484499 3.032378 3.326429 2.876701 3.344693 10 H 3.484226 3.976725 4.231512 3.952096 4.334044 11 C 2.876701 3.344692 3.859833 2.484499 3.032379 12 H 3.952095 4.334042 4.945284 3.484226 3.976726 13 C 2.548974 3.012586 3.460385 1.511138 2.134575 14 H 3.516980 3.867767 4.368527 2.234790 2.693334 6 7 8 9 10 6 H 0.000000 7 C 3.460385 0.000000 8 H 4.368527 1.088625 0.000000 9 C 3.859833 1.340871 2.120021 0.000000 10 H 4.945284 2.117001 2.464235 1.087565 0.000000 11 C 3.326429 2.447164 3.447548 1.471138 2.203251 12 H 4.231511 3.399253 4.308354 2.203251 2.500147 13 C 2.151455 2.858815 3.946668 2.447164 3.399253 14 H 2.469424 3.946668 5.034855 3.447548 4.308354 11 12 13 14 11 C 0.000000 12 H 1.087565 0.000000 13 C 1.340872 2.117001 0.000000 14 H 2.120021 2.464235 1.088625 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201785 0.745970 0.202543 2 1 0 -1.438399 0.843805 1.276390 3 1 0 -2.008754 1.272550 -0.321183 4 6 0 -1.201791 -0.745961 -0.202543 5 1 0 -1.438407 -0.843794 -1.276389 6 1 0 -2.008764 -1.272535 0.321184 7 6 0 0.120984 1.428189 -0.058986 8 1 0 0.119884 2.512837 -0.151944 9 6 0 1.265100 0.729746 -0.092331 10 1 0 2.221559 1.228615 -0.230585 11 6 0 1.265095 -0.729756 0.092332 12 1 0 2.221550 -1.228631 0.230585 13 6 0 0.120973 -1.428190 0.058985 14 1 0 0.119864 -2.512838 0.151942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297984 5.0254355 2.6431277 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 218.1140224288 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\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001399 0.000000 0.000002 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=17066918. 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) = -233.418608871 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 -0.000712794 0.000842178 -0.000509152 2 1 0.000788674 0.000559948 0.000214814 3 1 -0.000366396 0.000382516 0.000024132 4 6 -0.000712905 -0.000842179 0.000509151 5 1 0.000788699 -0.000559953 -0.000214799 6 1 -0.000366352 -0.000382532 -0.000024121 7 6 -0.001760772 -0.000968699 0.000030791 8 1 0.000939250 0.000383866 0.000531870 9 6 0.001301325 0.002746968 -0.001188121 10 1 -0.000189306 -0.000494504 0.000201082 11 6 0.001301386 -0.002746932 0.001188101 12 1 -0.000189332 0.000494512 -0.000201053 13 6 -0.001760750 0.000968671 -0.000030794 14 1 0.000939273 -0.000383860 -0.000531902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746968 RMS 0.000952771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059714 RMS 0.000496479 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 6.5794D-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 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09751 0.12182 Eigenvalues --- 0.13968 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28132 0.30902 0.31014 Eigenvalues --- 0.32239 0.32383 0.32888 0.33075 0.35139 Eigenvalues --- 0.35141 0.35177 0.35193 0.37442 0.53758 Eigenvalues --- 0.56295 RFO step: Lambda=-2.37265047D-04 EMin= 5.05154469D-03 Quartic linear search produced a step of 0.10542. Iteration 1 RMS(Cart)= 0.02038977 RMS(Int)= 0.00023793 Iteration 2 RMS(Cart)= 0.00026547 RMS(Int)= 0.00007457 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R2 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R3 2.92142 -0.00140 0.00106 -0.00655 -0.00557 2.91584 R4 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R5 2.08616 -0.00043 -0.00162 -0.00126 -0.00287 2.08329 R6 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R7 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R8 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R9 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R10 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R11 2.78005 -0.00206 0.00128 -0.00561 -0.00427 2.77578 R12 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R13 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 A1 1.83823 0.00028 -0.00106 0.00589 0.00478 1.84302 A2 1.91815 -0.00011 0.00062 -0.00211 -0.00146 1.91669 A3 1.89226 0.00000 0.00082 -0.00159 -0.00069 1.89157 A4 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91465 A5 1.92269 0.00034 -0.00032 0.00657 0.00632 1.92900 A6 1.97180 -0.00007 -0.00072 -0.00597 -0.00698 1.96482 A7 1.91815 -0.00011 0.00062 -0.00211 -0.00146 1.91669 A8 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91465 A9 1.97180 -0.00007 -0.00072 -0.00597 -0.00698 1.96482 A10 1.83823 0.00028 -0.00106 0.00589 0.00479 1.84302 A11 1.89226 0.00000 0.00082 -0.00159 -0.00069 1.89157 A12 1.92269 0.00034 -0.00032 0.00657 0.00632 1.92900 A13 2.05297 0.00099 0.00360 0.00778 0.01141 2.06438 A14 2.11302 0.00009 -0.00155 -0.00219 -0.00389 2.10913 A15 2.11498 -0.00108 -0.00224 -0.00562 -0.00782 2.10717 A16 2.11137 -0.00052 -0.00263 -0.00274 -0.00537 2.10601 A17 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10942 A18 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A19 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A20 2.11022 -0.00006 0.00055 -0.00129 -0.00081 2.10942 A21 2.11137 -0.00052 -0.00263 -0.00274 -0.00537 2.10601 A22 2.11302 0.00009 -0.00155 -0.00219 -0.00389 2.10913 A23 2.05297 0.00099 0.00360 0.00778 0.01141 2.06438 A24 2.11498 -0.00108 -0.00224 -0.00562 -0.00782 2.10717 D1 2.68165 0.00031 0.00436 0.04893 0.05333 2.73499 D2 0.66773 0.00027 0.00491 0.04414 0.04907 0.71680 D3 -1.48568 0.00019 0.00536 0.04132 0.04671 -1.43897 D4 0.66773 0.00027 0.00491 0.04414 0.04907 0.71680 D5 -1.34620 0.00022 0.00547 0.03936 0.04481 -1.30139 D6 2.78358 0.00015 0.00592 0.03654 0.04245 2.82603 D7 -1.48568 0.00019 0.00536 0.04132 0.04671 -1.43897 D8 2.78358 0.00015 0.00592 0.03654 0.04245 2.82603 D9 0.63018 0.00007 0.00636 0.03372 0.04009 0.67027 D10 -1.38902 -0.00044 0.00086 -0.03441 -0.03353 -1.42255 D11 1.68200 -0.00042 -0.00329 -0.03509 -0.03841 1.64359 D12 0.61410 0.00008 -0.00013 -0.02475 -0.02479 0.58931 D13 -2.59806 0.00010 -0.00428 -0.02543 -0.02967 -2.62773 D14 2.76371 -0.00026 -0.00004 -0.02668 -0.02664 2.73707 D15 -0.44845 -0.00024 -0.00419 -0.02736 -0.03153 -0.47998 D16 -0.44845 -0.00024 -0.00419 -0.02736 -0.03153 -0.47998 D17 2.76372 -0.00026 -0.00004 -0.02668 -0.02664 2.73707 D18 1.68200 -0.00042 -0.00329 -0.03509 -0.03842 1.64359 D19 -1.38902 -0.00044 0.00086 -0.03441 -0.03353 -1.42255 D20 -2.59806 0.00010 -0.00428 -0.02543 -0.02967 -2.62773 D21 0.61410 0.00008 -0.00013 -0.02475 -0.02479 0.58931 D22 -3.08713 -0.00011 0.00314 0.00012 0.00320 -3.08394 D23 0.02629 0.00010 -0.00010 0.00963 0.00949 0.03579 D24 -0.01863 0.00000 -0.00105 -0.00004 -0.00102 -0.01965 D25 3.09480 0.00021 -0.00430 0.00947 0.00527 3.10007 D26 -2.95866 -0.00002 -0.00059 0.00895 0.00836 -2.95031 D27 0.21031 -0.00020 0.00256 -0.00019 0.00238 0.21268 D28 0.15555 0.00017 -0.00374 0.01808 0.01434 0.16989 D29 -2.95866 -0.00002 -0.00059 0.00895 0.00836 -2.95031 D30 0.02629 0.00010 -0.00010 0.00963 0.00950 0.03579 D31 3.09480 0.00021 -0.00430 0.00947 0.00527 3.10007 D32 -3.08714 -0.00011 0.00314 0.00012 0.00320 -3.08394 D33 -0.01863 0.00000 -0.00105 -0.00004 -0.00102 -0.01965 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066969 0.001800 NO RMS Displacement 0.020434 0.001200 NO Predicted change in Energy=-1.318251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206527 -0.743344 -0.206522 2 1 0 -1.415930 -0.831558 -1.285279 3 1 0 -2.027465 -1.266613 0.296751 4 6 0 -1.206528 0.743343 0.206522 5 1 0 -1.415931 0.831558 1.285279 6 1 0 -2.027466 1.266612 -0.296752 7 6 0 0.112434 -1.425794 0.080627 8 1 0 0.118575 -2.507795 0.196768 9 6 0 1.257934 -0.727025 0.104098 10 1 0 2.210754 -1.228691 0.257889 11 6 0 1.257934 0.727026 -0.104098 12 1 0 2.210753 1.228693 -0.257888 13 6 0 0.112433 1.425794 -0.080627 14 1 0 0.118573 2.507795 -0.196767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102428 0.000000 3 H 1.095917 1.751019 0.000000 4 C 1.542998 2.179365 2.173017 0.000000 5 H 2.179366 3.061653 2.398641 1.102428 0.000000 6 H 2.173017 2.398641 2.601822 1.095917 1.751019 7 C 1.512564 2.134177 2.156667 2.541784 2.980390 8 H 2.243173 2.713105 2.481132 3.510824 3.832863 9 C 2.484013 3.015103 3.334984 2.871593 3.312691 10 H 3.482678 3.961303 4.238566 3.945804 4.295695 11 C 2.871593 3.312691 3.863822 2.484013 3.015104 12 H 3.945804 4.295695 4.949411 3.482678 3.961303 13 C 2.541783 2.980389 3.459860 1.512564 2.134177 14 H 3.510824 3.832863 4.369805 2.243173 2.713105 6 7 8 9 10 6 H 0.000000 7 C 3.459860 0.000000 8 H 4.369805 1.088233 0.000000 9 C 3.863822 1.342014 2.116098 0.000000 10 H 4.949411 2.114998 2.452969 1.087743 0.000000 11 C 3.334984 2.445594 3.442779 1.468880 2.205386 12 H 4.238566 3.400564 4.306421 2.205386 2.510929 13 C 2.156667 2.856144 3.943363 2.445594 3.400564 14 H 2.481132 3.943363 5.031005 3.442779 4.306421 11 12 13 14 11 C 0.000000 12 H 1.087743 0.000000 13 C 1.342014 2.114998 0.000000 14 H 2.116098 2.452969 1.088233 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200571 0.740640 0.216018 2 1 0 -1.409974 0.815043 1.295815 3 1 0 -2.021508 1.270308 -0.280519 4 6 0 -1.200572 -0.740638 -0.216018 5 1 0 -1.409976 -0.815041 -1.295815 6 1 0 -2.021510 -1.270305 0.280519 7 6 0 0.118390 1.426709 -0.062375 8 1 0 0.124532 2.510108 -0.164660 9 6 0 1.263891 0.728297 -0.094786 10 1 0 2.216710 1.231890 -0.242144 11 6 0 1.263889 -0.728299 0.094786 12 1 0 2.216708 -1.231893 0.242144 13 6 0 0.118388 -1.426709 0.062375 14 1 0 0.124528 -2.510108 0.164659 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415685 5.0269620 2.6530996 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 218.2658633617 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\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001354 0.000000 -0.000002 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=17066918. 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) = -233.418799009 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 0.000490082 0.000200663 0.000565006 2 1 0.000337655 0.000338238 -0.000643258 3 1 -0.000447939 -0.000177704 0.000157515 4 6 0.000490131 -0.000200682 -0.000565004 5 1 0.000337663 -0.000338249 0.000643282 6 1 -0.000447972 0.000177730 -0.000157544 7 6 -0.000971191 -0.000333827 -0.000304012 8 1 0.000000030 0.000164735 0.000298967 9 6 0.000602328 0.001281102 -0.000247151 10 1 -0.000010964 0.000047721 0.000119074 11 6 0.000602256 -0.001281105 0.000247178 12 1 -0.000010939 -0.000047709 -0.000119087 13 6 -0.000971168 0.000333838 0.000304006 14 1 0.000000028 -0.000164750 -0.000298971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281105 RMS 0.000480288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033162 RMS 0.000247028 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 5.3940D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-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 --- 0.05909 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16169 0.20718 Eigenvalues --- 0.21133 0.21999 0.28048 0.31001 0.31663 Eigenvalues --- 0.32383 0.32869 0.32888 0.34531 0.35141 Eigenvalues --- 0.35147 0.35177 0.35212 0.37843 0.53722 Eigenvalues --- 0.55691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54223964D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85690 -0.85690 Iteration 1 RMS(Cart)= 0.03193414 RMS(Int)= 0.00056064 Iteration 2 RMS(Cart)= 0.00063330 RMS(Int)= 0.00018002 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08329 0.00054 -0.00246 0.00295 0.00049 2.08377 R2 2.07098 0.00049 -0.00129 0.00149 0.00021 2.07119 R3 2.91584 -0.00049 -0.00478 -0.00040 -0.00535 2.91049 R4 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R5 2.08329 0.00054 -0.00246 0.00295 0.00049 2.08377 R6 2.07098 0.00049 -0.00129 0.00149 0.00021 2.07119 R7 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R8 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R9 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R10 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R11 2.77578 -0.00103 -0.00366 -0.00067 -0.00417 2.77162 R12 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R13 2.53604 0.00066 0.00185 0.00105 0.00298 2.53902 R14 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 A1 1.84302 0.00017 0.00410 0.00228 0.00627 1.84929 A2 1.91669 -0.00017 -0.00125 -0.00166 -0.00283 1.91387 A3 1.89157 0.00003 -0.00059 -0.00022 -0.00068 1.89089 A4 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91701 A5 1.92900 0.00000 0.00541 0.00086 0.00650 1.93551 A6 1.96482 0.00004 -0.00598 -0.00400 -0.01073 1.95409 A7 1.91669 -0.00017 -0.00125 -0.00166 -0.00283 1.91387 A8 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91701 A9 1.96482 0.00004 -0.00598 -0.00400 -0.01073 1.95409 A10 1.84302 0.00017 0.00410 0.00228 0.00627 1.84929 A11 1.89157 0.00003 -0.00059 -0.00022 -0.00068 1.89089 A12 1.92900 0.00000 0.00541 0.00086 0.00650 1.93551 A13 2.06438 0.00007 0.00978 0.00012 0.01009 2.07447 A14 2.10913 -0.00003 -0.00334 -0.00350 -0.00724 2.10189 A15 2.10717 -0.00003 -0.00670 0.00359 -0.00290 2.10427 A16 2.10601 0.00005 -0.00460 0.00159 -0.00292 2.10309 A17 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A18 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A19 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A20 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A21 2.10601 0.00005 -0.00460 0.00159 -0.00292 2.10309 A22 2.10913 -0.00003 -0.00333 -0.00350 -0.00724 2.10189 A23 2.06438 0.00007 0.00978 0.00012 0.01009 2.07447 A24 2.10717 -0.00003 -0.00670 0.00359 -0.00290 2.10427 D1 2.73499 0.00021 0.04570 0.03493 0.08074 2.81573 D2 0.71680 0.00014 0.04205 0.03137 0.07343 0.79023 D3 -1.43897 0.00017 0.04003 0.03081 0.07087 -1.36810 D4 0.71680 0.00014 0.04205 0.03137 0.07343 0.79023 D5 -1.30139 0.00007 0.03840 0.02781 0.06613 -1.23526 D6 2.82603 0.00010 0.03637 0.02725 0.06357 2.88960 D7 -1.43897 0.00017 0.04003 0.03081 0.07087 -1.36810 D8 2.82603 0.00010 0.03637 0.02726 0.06357 2.88960 D9 0.67027 0.00012 0.03435 0.02670 0.06100 0.73127 D10 -1.42255 -0.00031 -0.02873 -0.02361 -0.05240 -1.47495 D11 1.64359 -0.00023 -0.03292 -0.02027 -0.05320 1.59039 D12 0.58931 -0.00008 -0.02124 -0.02055 -0.04168 0.54763 D13 -2.62773 0.00000 -0.02543 -0.01720 -0.04249 -2.67022 D14 2.73707 -0.00014 -0.02283 -0.01878 -0.04154 2.69553 D15 -0.47998 -0.00007 -0.02701 -0.01543 -0.04235 -0.52232 D16 -0.47998 -0.00007 -0.02702 -0.01543 -0.04235 -0.52232 D17 2.73707 -0.00014 -0.02283 -0.01878 -0.04154 2.69553 D18 1.64359 -0.00023 -0.03292 -0.02027 -0.05320 1.59039 D19 -1.42255 -0.00031 -0.02873 -0.02361 -0.05240 -1.47495 D20 -2.62773 0.00000 -0.02543 -0.01720 -0.04249 -2.67022 D21 0.58931 -0.00008 -0.02124 -0.02055 -0.04168 0.54763 D22 -3.08394 -0.00007 0.00274 -0.00042 0.00228 -3.08165 D23 0.03579 -0.00006 0.00814 -0.00723 0.00089 0.03668 D24 -0.01965 0.00002 -0.00088 0.00285 0.00202 -0.01763 D25 3.10007 0.00002 0.00452 -0.00396 0.00063 3.10070 D26 -2.95031 0.00008 0.00716 0.01343 0.02056 -2.92974 D27 0.21268 0.00007 0.00204 0.02007 0.02202 0.23471 D28 0.16989 0.00009 0.01229 0.00679 0.01910 0.18899 D29 -2.95031 0.00008 0.00716 0.01343 0.02056 -2.92974 D30 0.03579 -0.00006 0.00814 -0.00723 0.00089 0.03668 D31 3.10007 0.00002 0.00452 -0.00396 0.00063 3.10070 D32 -3.08394 -0.00007 0.00274 -0.00042 0.00228 -3.08165 D33 -0.01965 0.00002 -0.00088 0.00285 0.00202 -0.01763 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105522 0.001800 NO RMS Displacement 0.032057 0.001200 NO Predicted change in Energy=-9.230048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204567 -0.737113 -0.222917 2 1 0 -1.373014 -0.795541 -1.311093 3 1 0 -2.045088 -1.265946 0.240912 4 6 0 -1.204568 0.737113 0.222917 5 1 0 -1.373015 0.795540 1.311092 6 1 0 -2.045089 1.265944 -0.240912 7 6 0 0.105455 -1.423714 0.093416 8 1 0 0.113060 -2.503010 0.229900 9 6 0 1.252176 -0.723922 0.117136 10 1 0 2.201752 -1.225821 0.289518 11 6 0 1.252176 0.723923 -0.117136 12 1 0 2.201752 1.225822 -0.289517 13 6 0 0.105454 1.423714 -0.093416 14 1 0 0.113059 2.503010 -0.229900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102685 0.000000 3 H 1.096027 1.755472 0.000000 4 C 1.540166 2.174991 2.172335 0.000000 5 H 2.174991 3.067147 2.417993 1.102685 0.000000 6 H 2.172335 2.417993 2.577329 1.096027 1.755472 7 C 1.512496 2.133803 2.161360 2.530237 2.931500 8 H 2.249350 2.738344 2.487579 3.497797 3.775954 9 C 2.480201 2.989413 3.343809 2.860315 3.259743 10 H 3.479143 3.940311 4.247308 3.931992 4.231840 11 C 2.860315 3.259743 3.867780 2.480201 2.989413 12 H 3.931992 4.231841 4.952364 3.479143 3.940311 13 C 2.530237 2.931500 3.459895 1.512496 2.133803 14 H 3.497797 3.775954 4.368557 2.249350 2.738344 6 7 8 9 10 6 H 0.000000 7 C 3.459895 0.000000 8 H 4.368557 1.087918 0.000000 9 C 3.867780 1.343593 2.115527 0.000000 10 H 4.952364 2.114730 2.448959 1.087802 0.000000 11 C 3.343809 2.443695 3.439638 1.466676 2.206482 12 H 4.247308 3.400168 4.305417 2.206482 2.519094 13 C 2.161360 2.853550 3.940019 2.443695 3.400168 14 H 2.487579 3.940019 5.027092 3.439638 4.305417 11 12 13 14 11 C 0.000000 12 H 1.087802 0.000000 13 C 1.343593 2.114730 0.000000 14 H 2.115527 2.448959 1.087918 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196162 0.732612 0.237291 2 1 0 -1.364609 0.769745 1.326401 3 1 0 -2.036683 1.270415 -0.216106 4 6 0 -1.196162 -0.732612 -0.237291 5 1 0 -1.364609 -0.769746 -1.326401 6 1 0 -2.036683 -1.270415 0.216106 7 6 0 0.113859 1.425268 -0.065552 8 1 0 0.121464 2.507028 -0.180901 9 6 0 1.260581 0.726075 -0.102955 10 1 0 2.210157 1.231250 -0.265487 11 6 0 1.260581 -0.726075 0.102955 12 1 0 2.210157 -1.231249 0.265487 13 6 0 0.113860 -1.425268 0.065552 14 1 0 0.121465 -2.507028 0.180902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529699 5.0397177 2.6714045 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 218.5269638484 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\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002190 0.000000 0.000000 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=17066918. 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) = -233.418898383 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 0.000403372 -0.000128925 0.000857520 2 1 -0.000129150 0.000194816 -0.000522722 3 1 -0.000153161 -0.000228278 0.000063993 4 6 0.000403469 0.000128912 -0.000857511 5 1 -0.000129169 -0.000194827 0.000522734 6 1 -0.000153189 0.000228300 -0.000064009 7 6 0.000401367 0.000268642 -0.000303790 8 1 -0.000467689 0.000027719 0.000110063 9 6 -0.000202934 -0.000503237 -0.000099325 10 1 0.000148198 0.000380524 0.000095064 11 6 -0.000203025 0.000503228 0.000099345 12 1 0.000148228 -0.000380517 -0.000095075 13 6 0.000401381 -0.000268624 0.000303762 14 1 -0.000467697 -0.000027733 -0.000110048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857520 RMS 0.000335200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524594 RMS 0.000191586 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= -9.94D-05 DEPred=-9.23D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0716D-01 8.0162D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-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 --- 0.21002 0.21999 0.27900 0.30978 0.31597 Eigenvalues --- 0.32383 0.32888 0.32921 0.35089 0.35141 Eigenvalues --- 0.35177 0.35183 0.35459 0.37391 0.53662 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.70045583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19950 -0.49603 0.29652 Iteration 1 RMS(Cart)= 0.00256788 RMS(Int)= 0.00004289 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08377 0.00052 0.00095 0.00043 0.00138 2.08515 R2 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R3 2.91049 -0.00015 0.00059 -0.00131 -0.00068 2.90981 R4 2.85820 -0.00025 -0.00083 0.00044 -0.00036 2.85784 R5 2.08377 0.00052 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 0.00044 -0.00036 2.85784 R8 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R9 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R10 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R11 2.77162 0.00007 0.00043 -0.00011 0.00028 2.77189 R12 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R13 2.53902 -0.00007 -0.00004 -0.00014 -0.00021 2.53881 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A2 1.91387 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A3 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A4 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A5 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A6 1.95409 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A7 1.91387 -0.00018 -0.00013 -0.00204 -0.00220 1.91167 A8 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A9 1.95409 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A10 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A11 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A12 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A13 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A14 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A15 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A16 2.10309 0.00043 0.00101 0.00160 0.00259 2.10569 A17 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A18 2.07234 -0.00038 -0.00092 -0.00132 -0.00225 2.07008 A19 2.07234 -0.00038 -0.00092 -0.00132 -0.00225 2.07008 A20 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A21 2.10309 0.00043 0.00101 0.00160 0.00259 2.10569 A22 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A23 2.07447 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A24 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 D1 2.81573 -0.00007 0.00029 0.00016 0.00043 2.81616 D2 0.79023 -0.00004 0.00010 0.00090 0.00100 0.79123 D3 -1.36810 -0.00005 0.00029 0.00007 0.00036 -1.36773 D4 0.79023 -0.00004 0.00010 0.00090 0.00100 0.79123 D5 -1.23526 0.00000 -0.00009 0.00164 0.00157 -1.23369 D6 2.88960 -0.00002 0.00010 0.00081 0.00093 2.89053 D7 -1.36810 -0.00005 0.00029 0.00007 0.00036 -1.36773 D8 2.88960 -0.00002 0.00010 0.00081 0.00093 2.89053 D9 0.73127 -0.00003 0.00028 -0.00002 0.00029 0.73156 D10 -1.47495 -0.00017 -0.00051 -0.00724 -0.00774 -1.48268 D11 1.59039 -0.00008 0.00078 -0.00260 -0.00182 1.58857 D12 0.54763 -0.00012 -0.00096 -0.00617 -0.00716 0.54047 D13 -2.67022 -0.00004 0.00032 -0.00153 -0.00124 -2.67146 D14 2.69553 -0.00003 -0.00039 -0.00534 -0.00574 2.68979 D15 -0.52232 0.00006 0.00090 -0.00070 0.00018 -0.52214 D16 -0.52232 0.00006 0.00090 -0.00070 0.00018 -0.52214 D17 2.69553 -0.00003 -0.00039 -0.00534 -0.00574 2.68979 D18 1.59039 -0.00008 0.00078 -0.00260 -0.00182 1.58857 D19 -1.47495 -0.00017 -0.00051 -0.00724 -0.00774 -1.48268 D20 -2.67022 -0.00004 0.00032 -0.00153 -0.00124 -2.67146 D21 0.54763 -0.00012 -0.00096 -0.00617 -0.00716 0.54047 D22 -3.08165 -0.00006 -0.00049 -0.00400 -0.00449 -3.08615 D23 0.03668 -0.00003 -0.00264 0.00150 -0.00113 0.03555 D24 -0.01763 -0.00002 0.00071 0.00062 0.00132 -0.01632 D25 3.10070 0.00001 -0.00144 0.00613 0.00468 3.10538 D26 -2.92974 0.00006 0.00162 0.00335 0.00497 -2.92477 D27 0.23471 0.00002 0.00369 -0.00210 0.00162 0.23632 D28 0.18899 0.00010 -0.00044 0.00879 0.00833 0.19733 D29 -2.92974 0.00006 0.00162 0.00335 0.00497 -2.92477 D30 0.03668 -0.00003 -0.00264 0.00150 -0.00113 0.03555 D31 3.10070 0.00001 -0.00144 0.00613 0.00468 3.10538 D32 -3.08165 -0.00006 -0.00049 -0.00400 -0.00449 -3.08615 D33 -0.01763 -0.00002 0.00071 0.00062 0.00132 -0.01632 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007277 0.001800 NO RMS Displacement 0.002570 0.001200 NO Predicted change in Energy=-7.186567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203977 -0.736722 -0.223587 2 1 0 -1.372445 -0.791690 -1.312677 3 1 0 -2.044794 -1.267052 0.238591 4 6 0 -1.203977 0.736721 0.223587 5 1 0 -1.372446 0.791689 1.312676 6 1 0 -2.044794 1.267051 -0.238591 7 6 0 0.105816 -1.423578 0.092226 8 1 0 0.109803 -2.502380 0.232557 9 6 0 1.252520 -0.724012 0.117038 10 1 0 2.202851 -1.223146 0.293014 11 6 0 1.252519 0.724013 -0.117037 12 1 0 2.202851 1.223147 -0.293013 13 6 0 0.105815 1.423578 -0.092226 14 1 0 0.109801 2.502380 -0.232557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103412 0.000000 3 H 1.096281 1.756261 0.000000 4 C 1.539805 2.173598 2.173086 0.000000 5 H 2.173598 3.065871 2.417463 1.103412 0.000000 6 H 2.173086 2.417463 2.578639 1.096281 1.756261 7 C 1.512305 2.135015 2.161260 2.529764 2.929533 8 H 2.247584 2.740669 2.483618 3.495408 3.770227 9 C 2.480032 2.989833 3.343941 2.859977 3.258426 10 H 3.479937 3.942986 4.248221 3.930952 4.228714 11 C 2.859977 3.258426 3.868214 2.480032 2.989833 12 H 3.930952 4.228714 4.952391 3.479937 3.942986 13 C 2.529764 2.929533 3.460354 1.512305 2.135015 14 H 3.495408 3.770227 4.367251 2.247584 2.740669 6 7 8 9 10 6 H 0.000000 7 C 3.460354 0.000000 8 H 4.367251 1.087898 0.000000 9 C 3.868214 1.343480 2.117012 0.000000 10 H 4.952391 2.116139 2.453762 1.087765 0.000000 11 C 3.343941 2.443535 3.440585 1.466822 2.205153 12 H 4.248221 3.398693 4.305418 2.205153 2.515507 13 C 2.161260 2.853124 3.939371 2.443535 3.398693 14 H 2.483618 3.939371 5.026326 3.440585 4.305418 11 12 13 14 11 C 0.000000 12 H 1.087765 0.000000 13 C 1.343480 2.116139 0.000000 14 H 2.117012 2.453762 1.087898 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195866 0.732220 0.237913 2 1 0 -1.364335 0.765936 1.327868 3 1 0 -2.036683 1.271463 -0.213833 4 6 0 -1.195866 -0.732221 -0.237913 5 1 0 -1.364334 -0.765937 -1.327868 6 1 0 -2.036683 -1.271464 0.213833 7 6 0 0.113926 1.425106 -0.064443 8 1 0 0.117912 2.506440 -0.183706 9 6 0 1.260630 0.726157 -0.102894 10 1 0 2.210962 1.228629 -0.269102 11 6 0 1.260630 -0.726157 0.102894 12 1 0 2.210962 -1.228628 0.269101 13 6 0 0.113927 -1.425106 0.064443 14 1 0 0.117914 -2.506440 0.183706 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545969 5.0394579 2.6722136 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 218.5392196914 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\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418910098 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 0.000105215 0.000005326 0.000040128 2 1 -0.000015926 -0.000015298 -0.000133328 3 1 -0.000018424 -0.000077766 0.000017089 4 6 0.000105241 -0.000005328 -0.000040132 5 1 -0.000015928 0.000015297 0.000133330 6 1 -0.000018436 0.000077772 -0.000017095 7 6 0.000188298 0.000105460 -0.000034641 8 1 -0.000148803 0.000002956 -0.000011357 9 6 -0.000162160 -0.000291122 0.000133027 10 1 0.000051801 0.000111046 0.000009884 11 6 -0.000162180 0.000291120 -0.000133020 12 1 0.000051808 -0.000111046 -0.000009891 13 6 0.000188301 -0.000105459 0.000034644 14 1 -0.000148807 -0.000002960 0.000011360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291122 RMS 0.000109452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151240 RMS 0.000064197 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=-7.19D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3482D+00 7.2702D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06007 0.09206 0.09330 0.09681 0.12029 Eigenvalues --- 0.12772 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28079 0.30977 0.31628 Eigenvalues --- 0.32383 0.32410 0.32888 0.33339 0.35141 Eigenvalues --- 0.35141 0.35177 0.35214 0.37298 0.53661 Eigenvalues --- 0.56024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.24987102D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13304 0.02198 -0.33370 0.17869 Iteration 1 RMS(Cart)= 0.00225273 RMS(Int)= 0.00002037 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R2 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R3 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R4 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 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 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R9 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R10 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R11 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R12 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R13 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R14 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 A1 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A2 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A3 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A4 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A5 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A6 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A7 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A8 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A9 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A10 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A11 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A12 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A13 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A14 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A15 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A16 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A17 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A18 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A19 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A20 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A21 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A22 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A23 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A24 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 D1 2.81616 0.00001 0.00304 0.00043 0.00346 2.81962 D2 0.79123 -0.00001 0.00275 0.00025 0.00299 0.79423 D3 -1.36773 0.00003 0.00269 0.00091 0.00360 -1.36414 D4 0.79123 -0.00001 0.00275 0.00025 0.00299 0.79423 D5 -1.23369 -0.00003 0.00245 0.00006 0.00253 -1.23117 D6 2.89053 0.00001 0.00239 0.00072 0.00313 2.89365 D7 -1.36773 0.00003 0.00269 0.00091 0.00360 -1.36414 D8 2.89053 0.00001 0.00239 0.00072 0.00313 2.89365 D9 0.73156 0.00005 0.00233 0.00138 0.00373 0.73529 D10 -1.48268 0.00000 -0.00316 -0.00046 -0.00361 -1.48630 D11 1.58857 0.00001 -0.00162 -0.00039 -0.00201 1.58656 D12 0.54047 -0.00003 -0.00298 -0.00043 -0.00343 0.53704 D13 -2.67146 -0.00002 -0.00145 -0.00036 -0.00182 -2.67329 D14 2.68979 -0.00002 -0.00244 -0.00107 -0.00352 2.68627 D15 -0.52214 -0.00001 -0.00091 -0.00100 -0.00192 -0.52406 D16 -0.52214 -0.00001 -0.00091 -0.00100 -0.00192 -0.52406 D17 2.68979 -0.00002 -0.00244 -0.00107 -0.00352 2.68627 D18 1.58857 0.00001 -0.00162 -0.00039 -0.00201 1.58656 D19 -1.48268 0.00000 -0.00316 -0.00046 -0.00361 -1.48630 D20 -2.67146 -0.00002 -0.00145 -0.00036 -0.00182 -2.67329 D21 0.54047 -0.00003 -0.00298 -0.00043 -0.00343 0.53704 D22 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D23 0.03555 -0.00003 -0.00171 -0.00005 -0.00176 0.03379 D24 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 D25 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D26 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92156 D27 0.23632 0.00007 0.00320 0.00063 0.00384 0.24017 D28 0.19733 0.00001 0.00151 0.00107 0.00258 0.19990 D29 -2.92477 0.00004 0.00236 0.00085 0.00321 -2.92156 D30 0.03555 -0.00003 -0.00171 -0.00005 -0.00176 0.03379 D31 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D32 -3.08615 0.00000 -0.00082 -0.00027 -0.00108 -3.08723 D33 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006523 0.001800 NO RMS Displacement 0.002254 0.001200 NO Predicted change in Energy=-1.717209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203490 -0.736304 -0.224865 2 1 0 -1.370222 -0.789343 -1.314610 3 1 0 -2.044968 -1.267666 0.235139 4 6 0 -1.203491 0.736304 0.224865 5 1 0 -1.370223 0.789342 1.314609 6 1 0 -2.044969 1.267665 -0.235140 7 6 0 0.105621 -1.423476 0.092476 8 1 0 0.107797 -2.502070 0.234299 9 6 0 1.252169 -0.723935 0.118323 10 1 0 2.202867 -1.221654 0.296280 11 6 0 1.252169 0.723936 -0.118323 12 1 0 2.202867 1.221655 -0.296279 13 6 0 0.105620 1.423476 -0.092476 14 1 0 0.107796 2.502070 -0.234299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103701 0.000000 3 H 1.096373 1.756644 0.000000 4 C 1.539750 2.173794 2.173496 0.000000 5 H 2.173794 3.066764 2.419054 1.103701 0.000000 6 H 2.173496 2.419054 2.578578 1.096373 1.756644 7 C 1.512178 2.135445 2.160940 2.529021 2.927164 8 H 2.246828 2.741731 2.481563 3.493799 3.766299 9 C 2.479555 2.989065 3.343711 2.859006 3.255464 10 H 3.480004 3.943200 4.248525 3.929628 4.224698 11 C 2.859006 3.255464 3.868142 2.479555 2.989065 12 H 3.929628 4.224698 4.952093 3.480004 3.943200 13 C 2.529021 2.927164 3.460435 1.512178 2.135445 14 H 3.493799 3.766299 4.366426 2.246828 2.741731 6 7 8 9 10 6 H 0.000000 7 C 3.460435 0.000000 8 H 4.366426 1.087880 0.000000 9 C 3.868142 1.343354 2.117735 0.000000 10 H 4.952093 2.116769 2.456140 1.087759 0.000000 11 C 3.343711 2.443437 3.441081 1.467082 2.204777 12 H 4.248525 3.397983 4.305457 2.204777 2.514137 13 C 2.160940 2.852954 3.939124 2.443437 3.397983 14 H 2.481563 3.939124 5.026032 3.441081 4.305457 11 12 13 14 11 C 0.000000 12 H 1.087759 0.000000 13 C 1.343354 2.116769 0.000000 14 H 2.117735 2.456140 1.087880 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195366 0.731703 0.239411 2 1 0 -1.362098 0.763138 1.329993 3 1 0 -2.036844 1.272076 -0.209973 4 6 0 -1.195366 -0.731704 -0.239411 5 1 0 -1.362098 -0.763138 -1.329993 6 1 0 -2.036844 -1.272076 0.209973 7 6 0 0.113745 1.425029 -0.064251 8 1 0 0.115921 2.506221 -0.184672 9 6 0 1.260293 0.726138 -0.103954 10 1 0 2.210991 1.227286 -0.272013 11 6 0 1.260293 -0.726138 0.103954 12 1 0 2.210991 -1.227286 0.272013 13 6 0 0.113745 -1.425029 0.064251 14 1 0 0.115921 -2.506221 0.184672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548301 5.0408605 2.6736288 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 218.5574907133 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\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911807 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 -0.000044857 0.000043845 -0.000053556 2 1 0.000010278 0.000001120 0.000033901 3 1 0.000006993 -0.000006437 -0.000005868 4 6 -0.000044859 -0.000043844 0.000053555 5 1 0.000010278 -0.000001119 -0.000033901 6 1 0.000006994 0.000006437 0.000005868 7 6 0.000053583 -0.000003541 0.000023775 8 1 -0.000000075 -0.000007488 -0.000005761 9 6 -0.000030057 -0.000092077 0.000009941 10 1 0.000004135 0.000007439 0.000002030 11 6 -0.000030052 0.000092079 -0.000009942 12 1 0.000004133 -0.000007440 -0.000002029 13 6 0.000053581 0.000003537 -0.000023774 14 1 -0.000000075 0.000007489 0.000005761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092079 RMS 0.000031832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070756 RMS 0.000014006 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= 1.3482D+00 4.8182D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02346 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09582 0.12025 Eigenvalues --- 0.12291 0.15958 0.15988 0.15998 0.20508 Eigenvalues --- 0.20941 0.21999 0.28061 0.30975 0.31660 Eigenvalues --- 0.32383 0.32888 0.32980 0.33234 0.35140 Eigenvalues --- 0.35141 0.35177 0.35215 0.38150 0.53657 Eigenvalues --- 0.55705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66965028D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25490 -0.28620 0.01584 0.05126 -0.03579 Iteration 1 RMS(Cart)= 0.00077346 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R2 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R3 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R4 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 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 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R10 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R11 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R12 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R13 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A2 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A3 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A4 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A5 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A6 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 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 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A10 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A13 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A14 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A15 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A16 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A17 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A18 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A19 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A20 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A21 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A24 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 D1 2.81962 0.00000 0.00153 0.00027 0.00181 2.82143 D2 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D3 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36246 D4 0.79423 0.00000 0.00135 0.00025 0.00160 0.79583 D5 -1.23117 0.00000 0.00118 0.00023 0.00140 -1.22977 D6 2.89365 0.00000 0.00130 0.00017 0.00147 2.89512 D7 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36246 D8 2.89365 0.00000 0.00130 0.00017 0.00147 2.89512 D9 0.73529 0.00001 0.00143 0.00011 0.00154 0.73683 D10 -1.48630 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D11 1.58656 0.00000 -0.00101 -0.00020 -0.00120 1.58536 D12 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D13 -2.67329 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D14 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68532 D15 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52510 D16 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52510 D17 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68532 D18 1.58656 0.00000 -0.00101 -0.00020 -0.00120 1.58536 D19 -1.48630 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D20 -2.67329 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D21 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D22 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D23 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D24 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D25 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D26 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D27 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D28 0.19990 0.00000 0.00061 0.00006 0.00068 0.20058 D29 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D30 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D31 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D32 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D33 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002590 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-5.099176D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203442 -0.736133 -0.225282 2 1 0 -1.369240 -0.788469 -1.315150 3 1 0 -2.045287 -1.267734 0.233769 4 6 0 -1.203443 0.736132 0.225282 5 1 0 -1.369241 0.788468 1.315150 6 1 0 -2.045287 1.267733 -0.233769 7 6 0 0.105487 -1.423473 0.092799 8 1 0 0.107521 -2.502023 0.235011 9 6 0 1.252018 -0.723936 0.118679 10 1 0 2.202718 -1.221457 0.297185 11 6 0 1.252017 0.723937 -0.118679 12 1 0 2.202717 1.221459 -0.297184 13 6 0 0.105486 1.423473 -0.092799 14 1 0 0.107520 2.502023 -0.235011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103649 0.000000 3 H 1.096371 1.756669 0.000000 4 C 1.539666 2.173667 2.173534 0.000000 5 H 2.173667 3.066792 2.419585 1.103649 0.000000 6 H 2.173534 2.419585 2.578213 1.096371 1.756669 7 C 1.512252 2.135502 2.161007 2.528783 2.926029 8 H 2.246967 2.742278 2.481542 3.493475 3.764951 9 C 2.479464 2.988481 3.343827 2.858750 3.254213 10 H 3.480006 3.942840 4.248730 3.929282 4.223143 11 C 2.858750 3.254213 3.868228 2.479464 2.988481 12 H 3.929282 4.223143 4.952123 3.480006 3.942840 13 C 2.528783 2.926029 3.460500 1.512252 2.135502 14 H 3.493475 3.764951 4.366394 2.246967 2.742278 6 7 8 9 10 6 H 0.000000 7 C 3.460500 0.000000 8 H 4.366394 1.087887 0.000000 9 C 3.868228 1.343337 2.117781 0.000000 10 H 4.952123 2.116828 2.456331 1.087760 0.000000 11 C 3.343827 2.443486 3.441189 1.467200 2.204843 12 H 4.248730 3.397959 4.305507 2.204843 2.514183 13 C 2.161007 2.852989 3.939160 2.443486 3.397959 14 H 2.481542 3.939160 5.026072 3.441189 4.305507 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.343337 2.116828 0.000000 14 H 2.117781 2.456331 1.087887 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195264 0.731481 0.239955 2 1 0 -1.361062 0.762017 1.330651 3 1 0 -2.037109 1.272154 -0.208376 4 6 0 -1.195264 -0.731481 -0.239955 5 1 0 -1.361062 -0.762017 -1.330651 6 1 0 -2.037109 -1.272154 0.208376 7 6 0 0.113664 1.425044 -0.064321 8 1 0 0.115699 2.506221 -0.184940 9 6 0 1.260196 0.726165 -0.104181 10 1 0 2.210896 1.227156 -0.272704 11 6 0 1.260196 -0.726165 0.104181 12 1 0 2.210896 -1.227156 0.272704 13 6 0 0.113665 -1.425044 0.064321 14 1 0 0.115699 -2.506221 0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411556 2.6739993 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 218.5609433971 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\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_cyclohexadiene_b3lyp.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=17066918. 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 -0.000018438 0.000010486 -0.000007217 2 1 0.000001363 -0.000002022 0.000004228 3 1 0.000005570 0.000000648 -0.000001002 4 6 -0.000018439 -0.000010486 0.000007217 5 1 0.000001363 0.000002023 -0.000004229 6 1 0.000005570 -0.000000648 0.000001002 7 6 0.000016718 -0.000000069 -0.000000843 8 1 0.000001312 0.000000254 -0.000003143 9 6 -0.000007805 -0.000016646 0.000001033 10 1 0.000001281 0.000001991 -0.000001833 11 6 -0.000007804 0.000016646 -0.000001033 12 1 0.000001281 -0.000001992 0.000001832 13 6 0.000016718 0.000000069 0.000000844 14 1 0.000001312 -0.000000254 0.000003143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018439 RMS 0.000007554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012445 RMS 0.000003238 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= -6.53D-08 DEPred=-5.10D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.20D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01332 0.01634 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08890 0.09322 0.09411 0.12022 Eigenvalues --- 0.12095 0.15940 0.15958 0.15998 0.20503 Eigenvalues --- 0.20976 0.21999 0.28049 0.30975 0.31378 Eigenvalues --- 0.32331 0.32383 0.32888 0.33382 0.35036 Eigenvalues --- 0.35141 0.35162 0.35177 0.35455 0.53655 Eigenvalues --- 0.54560 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: 1.07340 -0.08594 0.00892 -0.00362 0.00724 Iteration 1 RMS(Cart)= 0.00021296 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 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R2 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R3 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R4 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R5 2.08559 0.00000 -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 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R10 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R11 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R12 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R13 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A2 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A3 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A4 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A6 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 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 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A10 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A13 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A14 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A15 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A16 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A17 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A18 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A19 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A20 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A24 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 D1 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D2 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D3 -1.36246 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D4 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D5 -1.22977 0.00000 -0.00041 -0.00005 -0.00047 -1.23023 D6 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D7 -1.36246 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D8 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D9 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D10 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D11 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D12 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D13 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D14 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68558 D15 -0.52510 0.00000 0.00025 0.00002 0.00027 -0.52483 D16 -0.52510 0.00000 0.00025 0.00002 0.00027 -0.52483 D17 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68558 D18 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D19 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D20 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D21 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D22 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D23 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D24 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D25 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D26 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D27 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D28 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D29 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D30 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D31 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D32 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D33 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.789845D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1036 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5397 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5123 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1036 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R7 R(4,13) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3433 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0878 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4672 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3433 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9697 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.4323 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9451 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.8645 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.9048 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.5317 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.9451 -DE/DX = 0.0 ! ! A9 A(1,4,13) 111.9048 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9697 -DE/DX = 0.0 ! ! A11 A(5,4,13) 108.4323 -DE/DX = 0.0 ! ! A12 A(6,4,13) 110.8645 -DE/DX = 0.0 ! ! A13 A(1,7,8) 118.6676 -DE/DX = 0.0 ! ! A14 A(1,7,9) 120.4049 -DE/DX = 0.0 ! ! A15 A(8,7,9) 120.8079 -DE/DX = 0.0 ! ! A16 A(7,9,10) 120.7261 -DE/DX = 0.0 ! ! A17 A(7,9,11) 120.7151 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.5487 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.5487 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.7151 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.7261 -DE/DX = 0.0 ! ! A22 A(4,13,11) 120.4049 -DE/DX = 0.0 ! ! A23 A(4,13,14) 118.6676 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.8079 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 161.656 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 45.5978 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -78.0635 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 45.5978 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -70.4605 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 165.8783 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -78.0635 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 165.8783 -DE/DX = 0.0 ! ! D9 D(7,1,4,13) 42.2171 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -85.2227 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 90.8342 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 30.7147 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -153.2283 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 153.8573 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -30.0857 -DE/DX = 0.0 ! ! D16 D(1,4,13,11) -30.0857 -DE/DX = 0.0 ! ! D17 D(1,4,13,14) 153.8573 -DE/DX = 0.0 ! ! D18 D(5,4,13,11) 90.8342 -DE/DX = 0.0 ! ! D19 D(5,4,13,14) -85.2227 -DE/DX = 0.0 ! ! D20 D(6,4,13,11) -153.2283 -DE/DX = 0.0 ! ! D21 D(6,4,13,14) 30.7147 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -176.8888 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 1.9342 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.917 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 177.9059 -DE/DX = 0.0 ! ! D26 D(7,9,11,12) -167.3556 -DE/DX = 0.0 ! ! D27 D(7,9,11,13) 13.7962 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 11.4925 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -167.3556 -DE/DX = 0.0 ! ! D30 D(9,11,13,4) 1.9342 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) 177.9059 -DE/DX = 0.0 ! ! D32 D(12,11,13,4) -176.8888 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203442 -0.736133 -0.225282 2 1 0 -1.369240 -0.788469 -1.315150 3 1 0 -2.045287 -1.267734 0.233769 4 6 0 -1.203443 0.736132 0.225282 5 1 0 -1.369241 0.788468 1.315150 6 1 0 -2.045287 1.267733 -0.233769 7 6 0 0.105487 -1.423473 0.092799 8 1 0 0.107521 -2.502023 0.235011 9 6 0 1.252018 -0.723936 0.118679 10 1 0 2.202718 -1.221457 0.297185 11 6 0 1.252017 0.723937 -0.118679 12 1 0 2.202717 1.221459 -0.297184 13 6 0 0.105486 1.423473 -0.092799 14 1 0 0.107520 2.502023 -0.235011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103649 0.000000 3 H 1.096371 1.756669 0.000000 4 C 1.539666 2.173667 2.173534 0.000000 5 H 2.173667 3.066792 2.419585 1.103649 0.000000 6 H 2.173534 2.419585 2.578213 1.096371 1.756669 7 C 1.512252 2.135502 2.161007 2.528783 2.926029 8 H 2.246967 2.742278 2.481542 3.493475 3.764951 9 C 2.479464 2.988481 3.343827 2.858750 3.254213 10 H 3.480006 3.942840 4.248730 3.929282 4.223143 11 C 2.858750 3.254213 3.868228 2.479464 2.988481 12 H 3.929282 4.223143 4.952123 3.480006 3.942840 13 C 2.528783 2.926029 3.460500 1.512252 2.135502 14 H 3.493475 3.764951 4.366394 2.246967 2.742278 6 7 8 9 10 6 H 0.000000 7 C 3.460500 0.000000 8 H 4.366394 1.087887 0.000000 9 C 3.868228 1.343337 2.117781 0.000000 10 H 4.952123 2.116828 2.456331 1.087760 0.000000 11 C 3.343827 2.443486 3.441189 1.467200 2.204843 12 H 4.248730 3.397959 4.305507 2.204843 2.514183 13 C 2.161007 2.852989 3.939160 2.443486 3.397959 14 H 2.481542 3.939160 5.026072 3.441189 4.305507 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.343337 2.116828 0.000000 14 H 2.117781 2.456331 1.087887 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195264 0.731481 0.239955 2 1 0 -1.361062 0.762017 1.330651 3 1 0 -2.037109 1.272154 -0.208376 4 6 0 -1.195264 -0.731481 -0.239955 5 1 0 -1.361062 -0.762017 -1.330651 6 1 0 -2.037109 -1.272154 0.208376 7 6 0 0.113664 1.425044 -0.064321 8 1 0 0.115699 2.506221 -0.184940 9 6 0 1.260196 0.726165 -0.104181 10 1 0 2.210896 1.227156 -0.272704 11 6 0 1.260196 -0.726165 0.104181 12 1 0 2.210896 -1.227156 0.272704 13 6 0 0.113665 -1.425044 0.064321 14 1 0 0.115699 -2.506221 0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411556 2.6739993 ********************************************************************** 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 0.58233 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 5.031065 0.359874 0.364904 0.372943 -0.036899 -0.032908 2 H 0.359874 0.606490 -0.037742 -0.036899 0.006698 -0.006978 3 H 0.364904 -0.037742 0.599606 -0.032908 -0.006978 -0.000081 4 C 0.372943 -0.036899 -0.032908 5.031065 0.359874 0.364904 5 H -0.036899 0.006698 -0.006978 0.359874 0.606490 -0.037742 6 H -0.032908 -0.006978 -0.000081 0.364904 -0.037742 0.599606 7 C 0.371965 -0.041263 -0.029602 -0.028050 0.001472 0.003799 8 H -0.051529 0.002543 -0.004162 0.003777 0.000035 -0.000140 9 C -0.035436 -0.007369 0.003142 -0.027372 0.003809 0.000777 10 H 0.006482 -0.000178 -0.000148 -0.000093 0.000007 0.000009 11 C -0.027372 0.003809 0.000777 -0.035436 -0.007369 0.003142 12 H -0.000093 0.000007 0.000009 0.006482 -0.000178 -0.000148 13 C -0.028050 0.001472 0.003799 0.371965 -0.041263 -0.029602 14 H 0.003777 0.000035 -0.000140 -0.051529 0.002543 -0.004162 7 8 9 10 11 12 1 C 0.371965 -0.051529 -0.035436 0.006482 -0.027372 -0.000093 2 H -0.041263 0.002543 -0.007369 -0.000178 0.003809 0.000007 3 H -0.029602 -0.004162 0.003142 -0.000148 0.000777 0.000009 4 C -0.028050 0.003777 -0.027372 -0.000093 -0.035436 0.006482 5 H 0.001472 0.000035 0.003809 0.000007 -0.007369 -0.000178 6 H 0.003799 -0.000140 0.000777 0.000009 0.003142 -0.000148 7 C 4.934232 0.361438 0.665112 -0.050021 -0.032211 0.005827 8 H 0.361438 0.600692 -0.035830 -0.008026 0.005068 -0.000167 9 C 0.665112 -0.035830 4.826546 0.361585 0.435981 -0.047882 10 H -0.050021 -0.008026 0.361585 0.614979 -0.047882 -0.005102 11 C -0.032211 0.005068 0.435981 -0.047882 4.826546 0.361585 12 H 0.005827 -0.000167 -0.047882 -0.005102 0.361585 0.614979 13 C -0.039849 0.000278 -0.032211 0.005827 0.665112 -0.050021 14 H 0.000278 0.000013 0.005068 -0.000167 -0.035830 -0.008026 13 14 1 C -0.028050 0.003777 2 H 0.001472 0.000035 3 H 0.003799 -0.000140 4 C 0.371965 -0.051529 5 H -0.041263 0.002543 6 H -0.029602 -0.004162 7 C -0.039849 0.000278 8 H 0.000278 0.000013 9 C -0.032211 0.005068 10 H 0.005827 -0.000167 11 C 0.665112 -0.035830 12 H -0.050021 -0.008026 13 C 4.934232 0.361438 14 H 0.361438 0.600692 Mulliken charges: 1 1 C -0.298724 2 H 0.149503 3 H 0.139524 4 C -0.298724 5 H 0.149503 6 H 0.139524 7 C -0.123125 8 H 0.126011 9 C -0.115919 10 H 0.122730 11 C -0.115919 12 H 0.122730 13 C -0.123125 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 4 C -0.009696 7 C 0.002886 9 C 0.006810 11 C 0.006810 13 C 0.002886 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= 2.185609433971D+02 E-N=-9.769113297458D+02 KE= 2.310703020366D+02 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RB3LYP|6-31G(d)|C6H8|JS6815|19-Nov -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-1.2034423785,-0.7361328478,-0.2252 819701|H,-1.3692396576,-0.7884688824,-1.3151503973|H,-2.0452865222,-1. 2677339529,0.2337686506|C,-1.2034429879,0.7361320458,0.2252816935|H,-1 .3692405803,0.7884679474,1.3151500797|H,-2.0452874162,1.2677325217,-0. 2337691356|C,0.1054866193,-1.4234727453,0.0927989673|H,0.1075213275,-2 .5020228714,0.2350106969|C,1.2520176799,-0.7239360452,0.1186790925|H,2 .2027177552,-1.2214571405,0.2971851002|C,1.2520171663,0.72393709,-0.11 86787292|H,2.2027169155,1.2214588989,-0.297184489|C,0.1054855733,1.423 4729279,-0.0927989113|H,0.1075195057,2.5020230538,-0.2350106481||Versi on=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.601e-009|RMSF=7.5 54e-006|Dipole=-0.1485155,0.,0.|Quadrupole=1.1522421,0.8934753,-2.0457 174,0.0000001,0.0000006,-0.3573359|PG=C01 [X(C6H8)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 4 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 17:34:25 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\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_cyclohexadiene_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2034423785,-0.7361328478,-0.2252819701 H,0,-1.3692396576,-0.7884688824,-1.3151503973 H,0,-2.0452865222,-1.2677339529,0.2337686506 C,0,-1.2034429879,0.7361320458,0.2252816935 H,0,-1.3692405803,0.7884679474,1.3151500797 H,0,-2.0452874162,1.2677325217,-0.2337691356 C,0,0.1054866193,-1.4234727453,0.0927989673 H,0,0.1075213275,-2.5020228714,0.2350106969 C,0,1.2520176799,-0.7239360452,0.1186790925 H,0,2.2027177552,-1.2214571405,0.2971851002 C,0,1.2520171663,0.72393709,-0.1186787292 H,0,2.2027169155,1.2214588989,-0.297184489 C,0,0.1054855733,1.4234729279,-0.0927989113 H,0,0.1075195057,2.5020230538,-0.2350106481 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1036 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0964 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5397 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1036 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3433 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4672 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.3433 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9697 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5317 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 108.4323 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.9451 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 110.8645 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 111.9048 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.5317 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.9451 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 111.9048 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9697 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 110.8645 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 118.6676 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 120.4049 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 120.8079 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 120.7261 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 120.7151 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.5487 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 118.5487 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 120.7151 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 120.7261 calculate D2E/DX2 analytically ! ! A22 A(4,13,11) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(4,13,14) 118.6676 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 120.8079 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 161.656 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 45.5978 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -78.0635 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 45.5978 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -70.4605 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 165.8783 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -78.0635 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 165.8783 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,13) 42.2171 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -85.2227 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 90.8342 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 30.7147 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) -153.2283 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) 153.8573 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,9) -30.0857 calculate D2E/DX2 analytically ! ! D16 D(1,4,13,11) -30.0857 calculate D2E/DX2 analytically ! ! D17 D(1,4,13,14) 153.8573 calculate D2E/DX2 analytically ! ! D18 D(5,4,13,11) 90.8342 calculate D2E/DX2 analytically ! ! D19 D(5,4,13,14) -85.2227 calculate D2E/DX2 analytically ! ! D20 D(6,4,13,11) -153.2283 calculate D2E/DX2 analytically ! ! D21 D(6,4,13,14) 30.7147 calculate D2E/DX2 analytically ! ! D22 D(1,7,9,10) -176.8888 calculate D2E/DX2 analytically ! ! D23 D(1,7,9,11) 1.9342 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -0.917 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 177.9059 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,12) -167.3556 calculate D2E/DX2 analytically ! ! D27 D(7,9,11,13) 13.7962 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 11.4925 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -167.3556 calculate D2E/DX2 analytically ! ! D30 D(9,11,13,4) 1.9342 calculate D2E/DX2 analytically ! ! D31 D(9,11,13,14) 177.9059 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,4) -176.8888 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) -0.917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203442 -0.736133 -0.225282 2 1 0 -1.369240 -0.788469 -1.315150 3 1 0 -2.045287 -1.267734 0.233769 4 6 0 -1.203443 0.736132 0.225282 5 1 0 -1.369241 0.788468 1.315150 6 1 0 -2.045287 1.267733 -0.233769 7 6 0 0.105487 -1.423473 0.092799 8 1 0 0.107521 -2.502023 0.235011 9 6 0 1.252018 -0.723936 0.118679 10 1 0 2.202718 -1.221457 0.297185 11 6 0 1.252017 0.723937 -0.118679 12 1 0 2.202717 1.221459 -0.297184 13 6 0 0.105486 1.423473 -0.092799 14 1 0 0.107520 2.502023 -0.235011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103649 0.000000 3 H 1.096371 1.756669 0.000000 4 C 1.539666 2.173667 2.173534 0.000000 5 H 2.173667 3.066792 2.419585 1.103649 0.000000 6 H 2.173534 2.419585 2.578213 1.096371 1.756669 7 C 1.512252 2.135502 2.161007 2.528783 2.926029 8 H 2.246967 2.742278 2.481542 3.493475 3.764951 9 C 2.479464 2.988481 3.343827 2.858750 3.254213 10 H 3.480006 3.942840 4.248730 3.929282 4.223143 11 C 2.858750 3.254213 3.868228 2.479464 2.988481 12 H 3.929282 4.223143 4.952123 3.480006 3.942840 13 C 2.528783 2.926029 3.460500 1.512252 2.135502 14 H 3.493475 3.764951 4.366394 2.246967 2.742278 6 7 8 9 10 6 H 0.000000 7 C 3.460500 0.000000 8 H 4.366394 1.087887 0.000000 9 C 3.868228 1.343337 2.117781 0.000000 10 H 4.952123 2.116828 2.456331 1.087760 0.000000 11 C 3.343827 2.443486 3.441189 1.467200 2.204843 12 H 4.248730 3.397959 4.305507 2.204843 2.514183 13 C 2.161007 2.852989 3.939160 2.443486 3.397959 14 H 2.481542 3.939160 5.026072 3.441189 4.305507 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.343337 2.116828 0.000000 14 H 2.117781 2.456331 1.087887 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195264 0.731481 0.239955 2 1 0 -1.361062 0.762017 1.330651 3 1 0 -2.037109 1.272154 -0.208376 4 6 0 -1.195264 -0.731481 -0.239955 5 1 0 -1.361062 -0.762017 -1.330651 6 1 0 -2.037109 -1.272154 0.208376 7 6 0 0.113664 1.425044 -0.064321 8 1 0 0.115699 2.506221 -0.184940 9 6 0 1.260196 0.726165 -0.104181 10 1 0 2.210896 1.227156 -0.272704 11 6 0 1.260196 -0.726165 0.104181 12 1 0 2.210896 -1.227156 0.272704 13 6 0 0.113665 -1.425044 0.064321 14 1 0 0.115699 -2.506221 0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547716 5.0411556 2.6739993 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 218.5609433971 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\js6815\Desktop\year3 computational lab\ex2\optimization\jsheny3_ex2_cyclohexadiene_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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. 17 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= 4.24D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 230 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 0.58233 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 5.031065 0.359874 0.364904 0.372943 -0.036899 -0.032908 2 H 0.359874 0.606490 -0.037742 -0.036899 0.006698 -0.006978 3 H 0.364904 -0.037742 0.599606 -0.032908 -0.006978 -0.000081 4 C 0.372943 -0.036899 -0.032908 5.031065 0.359874 0.364904 5 H -0.036899 0.006698 -0.006978 0.359874 0.606490 -0.037742 6 H -0.032908 -0.006978 -0.000081 0.364904 -0.037742 0.599606 7 C 0.371965 -0.041263 -0.029602 -0.028050 0.001472 0.003799 8 H -0.051529 0.002543 -0.004162 0.003777 0.000035 -0.000140 9 C -0.035436 -0.007369 0.003142 -0.027372 0.003809 0.000777 10 H 0.006482 -0.000178 -0.000148 -0.000093 0.000007 0.000009 11 C -0.027372 0.003809 0.000777 -0.035436 -0.007369 0.003142 12 H -0.000093 0.000007 0.000009 0.006482 -0.000178 -0.000148 13 C -0.028050 0.001472 0.003799 0.371965 -0.041263 -0.029602 14 H 0.003777 0.000035 -0.000140 -0.051529 0.002543 -0.004162 7 8 9 10 11 12 1 C 0.371965 -0.051529 -0.035436 0.006482 -0.027372 -0.000093 2 H -0.041263 0.002543 -0.007369 -0.000178 0.003809 0.000007 3 H -0.029602 -0.004162 0.003142 -0.000148 0.000777 0.000009 4 C -0.028050 0.003777 -0.027372 -0.000093 -0.035436 0.006482 5 H 0.001472 0.000035 0.003809 0.000007 -0.007369 -0.000178 6 H 0.003799 -0.000140 0.000777 0.000009 0.003142 -0.000148 7 C 4.934231 0.361438 0.665112 -0.050021 -0.032211 0.005827 8 H 0.361438 0.600692 -0.035830 -0.008026 0.005068 -0.000167 9 C 0.665112 -0.035830 4.826546 0.361585 0.435981 -0.047882 10 H -0.050021 -0.008026 0.361585 0.614979 -0.047882 -0.005102 11 C -0.032211 0.005068 0.435981 -0.047882 4.826546 0.361585 12 H 0.005827 -0.000167 -0.047882 -0.005102 0.361585 0.614979 13 C -0.039849 0.000278 -0.032211 0.005827 0.665112 -0.050021 14 H 0.000278 0.000013 0.005068 -0.000167 -0.035830 -0.008026 13 14 1 C -0.028050 0.003777 2 H 0.001472 0.000035 3 H 0.003799 -0.000140 4 C 0.371965 -0.051529 5 H -0.041263 0.002543 6 H -0.029602 -0.004162 7 C -0.039849 0.000278 8 H 0.000278 0.000013 9 C -0.032211 0.005068 10 H 0.005827 -0.000167 11 C 0.665112 -0.035830 12 H -0.050021 -0.008026 13 C 4.934231 0.361438 14 H 0.361438 0.600692 Mulliken charges: 1 1 C -0.298724 2 H 0.149503 3 H 0.139524 4 C -0.298724 5 H 0.149503 6 H 0.139524 7 C -0.123125 8 H 0.126011 9 C -0.115919 10 H 0.122729 11 C -0.115919 12 H 0.122729 13 C -0.123125 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009697 4 C -0.009697 7 C 0.002886 9 C 0.006810 11 C 0.006810 13 C 0.002886 APT charges: 1 1 C 0.103924 2 H -0.043327 3 H -0.031001 4 C 0.103924 5 H -0.043327 6 H -0.031001 7 C -0.029413 8 H -0.002467 9 C 0.000927 10 H 0.001357 11 C 0.000927 12 H 0.001357 13 C -0.029413 14 H -0.002467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 4 C 0.029596 7 C -0.031880 9 C 0.002284 11 C 0.002284 13 C -0.031880 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= -305.8888 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= 2.185609433971D+02 E-N=-9.769113283463D+02 KE= 2.310703016525D+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 -7.8226 -4.9407 -0.0006 0.0008 0.0009 Low frequencies --- 189.1884 300.9960 480.9315 Diagonal vibrational polarizability: 0.9949462 1.1421439 3.9889882 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 -- 189.1884 300.9956 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 0.04 -0.05 0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 2 1 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 3 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 4 6 0.04 0.05 -0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 5 1 0.29 0.28 -0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 6 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 7 6 -0.02 -0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 8 1 -0.06 -0.03 -0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 9 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 -0.11 -0.11 0.04 10 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 11 6 -0.02 0.01 0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 12 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 13 6 -0.02 0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 14 1 -0.06 0.03 0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 4 5 6 A A A Frequencies -- 519.3754 572.5834 674.7484 Red. masses -- 2.1597 5.4060 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 -0.01 0.02 0.01 0.19 0.06 -0.03 -0.02 0.04 -0.01 2 1 -0.31 0.07 -0.04 0.18 0.07 -0.03 0.19 0.02 0.03 3 1 0.13 0.05 -0.23 0.03 -0.19 -0.03 -0.13 0.01 0.16 4 6 -0.01 -0.02 -0.01 0.19 -0.06 0.03 0.02 0.04 -0.01 5 1 -0.31 -0.07 0.04 0.18 -0.07 0.03 -0.19 0.02 0.03 6 1 0.13 -0.05 0.23 0.03 0.19 0.03 0.13 0.01 0.16 7 6 0.03 0.00 0.15 0.00 0.34 0.01 -0.04 -0.01 -0.06 8 1 0.01 -0.02 -0.02 0.07 0.36 0.19 0.10 0.05 0.45 9 6 0.00 -0.02 -0.17 -0.21 0.03 -0.03 -0.05 -0.04 -0.02 10 1 -0.04 -0.08 -0.52 -0.06 -0.22 0.05 -0.03 0.07 0.43 11 6 0.00 0.02 0.17 -0.21 -0.03 0.03 0.05 -0.04 -0.02 12 1 -0.04 0.08 0.52 -0.06 0.22 -0.05 0.03 0.07 0.43 13 6 0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 -0.01 -0.06 14 1 0.01 0.02 0.02 0.07 -0.36 -0.19 -0.10 0.05 0.45 7 8 9 A A A Frequencies -- 765.2533 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 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 2 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 3 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 4 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 5 1 0.22 0.42 0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 6 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 7 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 8 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 9 6 0.09 0.06 -0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 10 1 0.13 0.06 0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 11 6 -0.09 0.06 -0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 12 1 -0.13 0.06 0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 13 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 14 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 10 11 12 A A A Frequencies -- 938.2283 971.2256 972.5732 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 0.15 0.05 -0.03 -0.03 -0.09 -0.04 0.03 -0.02 0.00 2 1 0.13 0.16 -0.03 -0.05 -0.12 -0.04 0.02 0.08 -0.01 3 1 0.33 0.34 -0.04 -0.11 -0.19 -0.02 0.01 -0.08 -0.05 4 6 -0.15 0.05 -0.03 -0.03 0.09 0.04 -0.03 -0.02 0.00 5 1 -0.13 0.16 -0.03 -0.05 0.12 0.04 -0.02 0.08 -0.01 6 1 -0.33 0.34 -0.04 -0.11 0.19 0.02 -0.01 -0.08 -0.05 7 6 -0.08 -0.14 0.03 -0.05 0.09 0.00 -0.01 0.03 -0.07 8 1 -0.23 -0.15 0.05 -0.42 0.11 0.11 0.06 0.09 0.43 9 6 -0.05 0.04 0.02 0.12 0.20 -0.06 -0.02 -0.01 0.08 10 1 -0.18 0.24 -0.08 0.04 0.38 -0.05 -0.07 -0.12 -0.51 11 6 0.05 0.04 0.02 0.12 -0.20 0.06 0.02 -0.01 0.08 12 1 0.18 0.24 -0.08 0.04 -0.38 0.05 0.07 -0.12 -0.51 13 6 0.08 -0.14 0.03 -0.05 -0.09 0.00 0.01 0.03 -0.07 14 1 0.23 -0.15 0.05 -0.42 -0.11 -0.11 -0.06 0.09 0.43 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 0.00 -0.02 0.01 -0.17 0.09 -0.03 0.02 0.01 0.18 2 1 -0.06 -0.04 0.00 0.09 -0.21 0.02 -0.48 0.12 0.09 3 1 0.01 -0.03 -0.02 -0.26 0.19 0.26 0.28 0.02 -0.29 4 6 0.00 0.02 -0.01 0.17 0.09 -0.03 0.02 -0.01 -0.18 5 1 -0.06 0.04 0.00 -0.09 -0.21 0.02 -0.48 -0.12 -0.09 6 1 0.01 0.03 0.02 0.26 0.19 0.26 0.28 -0.02 0.29 7 6 0.01 0.01 0.05 -0.01 -0.17 -0.01 -0.01 0.01 -0.10 8 1 -0.04 -0.04 -0.39 0.00 -0.14 0.21 -0.02 0.04 0.14 9 6 -0.01 -0.02 -0.08 0.17 0.09 0.02 0.01 0.02 0.00 10 1 0.07 0.05 0.56 0.14 0.04 -0.30 0.04 0.01 0.14 11 6 -0.01 0.02 0.08 -0.17 0.09 0.02 0.01 -0.02 0.00 12 1 0.07 -0.05 -0.56 -0.14 0.04 -0.30 0.04 -0.01 -0.14 13 6 0.01 -0.01 -0.05 0.01 -0.17 -0.01 -0.01 -0.01 0.10 14 1 -0.04 0.04 0.39 0.00 -0.14 0.21 -0.02 -0.04 -0.14 16 17 18 A A A Frequencies -- 1078.0504 1182.5798 1201.1933 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 0.06 0.13 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 2 1 0.21 0.26 0.04 0.05 0.01 -0.01 0.37 0.47 0.00 3 1 0.18 0.38 0.09 0.16 0.30 0.04 -0.20 -0.23 0.05 4 6 0.06 -0.13 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.05 5 1 0.21 -0.26 -0.04 0.05 -0.01 0.01 -0.37 0.47 0.00 6 1 0.18 -0.38 -0.09 0.16 -0.30 -0.04 0.20 -0.23 0.05 7 6 -0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 8 1 -0.16 -0.05 -0.04 -0.42 0.02 0.04 -0.13 -0.01 -0.07 9 6 -0.01 0.06 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 10 1 -0.16 0.34 0.04 0.22 -0.39 0.03 0.04 -0.07 -0.05 11 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.16 -0.34 -0.04 0.22 0.39 -0.03 -0.04 -0.07 -0.05 13 6 -0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 14 1 -0.16 0.05 0.04 -0.42 -0.02 -0.04 0.13 -0.01 -0.07 19 20 21 A A A Frequencies -- 1213.4661 1280.9256 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 0.00 -0.02 0.00 0.01 0.06 0.05 -0.05 -0.07 0.00 2 1 0.05 0.07 0.00 0.10 0.37 0.06 0.12 0.19 0.02 3 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 0.23 0.39 0.03 4 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.05 -0.07 0.00 5 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 -0.12 0.19 0.02 6 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 -0.23 0.39 0.03 7 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 -0.05 0.01 0.01 8 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 0.33 0.00 -0.04 9 6 -0.02 0.03 0.01 0.04 -0.01 0.00 -0.02 0.04 -0.01 10 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 0.16 -0.30 0.03 11 6 0.02 0.03 0.01 0.04 0.01 0.00 0.02 0.04 -0.01 12 1 0.21 0.37 -0.05 0.13 0.19 0.00 -0.16 -0.30 0.03 13 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 0.05 0.01 0.01 14 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 -0.33 0.00 -0.04 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0629 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 0.05 0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 2 1 -0.26 -0.59 -0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 3 1 -0.12 -0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 4 6 0.05 -0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 5 1 -0.26 0.59 0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 6 1 -0.12 0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 7 6 -0.03 -0.03 -0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 8 1 -0.13 -0.02 0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 9 6 0.02 -0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 10 1 0.06 -0.08 0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 11 6 0.02 0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 12 1 0.06 0.08 -0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 13 6 -0.03 0.03 0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 14 1 -0.13 0.02 -0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 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 0.04 -0.03 -0.03 -0.05 0.03 0.03 0.03 -0.03 -0.02 2 1 -0.42 0.24 -0.09 0.43 -0.21 0.09 0.10 0.03 0.01 3 1 -0.16 0.10 0.47 0.15 -0.10 -0.47 0.21 0.19 -0.08 4 6 -0.04 -0.03 -0.03 -0.05 -0.03 -0.03 0.03 0.03 0.02 5 1 0.42 0.24 -0.09 0.43 0.21 -0.09 0.10 -0.03 -0.01 6 1 0.16 0.10 0.47 0.15 0.10 0.47 0.21 -0.19 0.08 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.33 0.16 0.03 8 1 0.01 0.00 0.00 -0.06 0.01 0.01 0.24 0.19 -0.07 9 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.25 -0.28 0.01 10 1 -0.01 0.03 0.00 -0.02 0.02 -0.01 0.04 0.17 -0.04 11 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.25 0.28 -0.01 12 1 0.01 0.03 0.00 -0.02 -0.02 0.01 0.04 -0.17 0.04 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.33 -0.16 -0.03 14 1 -0.01 0.00 0.00 -0.06 -0.01 -0.01 0.24 -0.19 0.07 28 29 30 A A A Frequencies -- 1724.2952 2979.8667 2991.0239 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.01 0.00 -0.05 0.02 -0.01 -0.05 2 1 -0.07 0.01 -0.01 -0.10 0.02 0.69 -0.09 0.01 0.68 3 1 -0.12 -0.03 0.11 -0.04 0.03 -0.04 -0.13 0.08 -0.09 4 6 0.04 0.01 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.05 5 1 0.07 0.01 -0.01 -0.10 -0.02 -0.69 0.09 0.01 0.68 6 1 0.12 -0.03 0.11 -0.04 -0.03 0.04 0.13 0.08 -0.09 7 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.25 -0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3075.6360 3075.9602 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 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 2 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 3 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 0.02 -0.01 0.01 4 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 5 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 6 1 0.52 0.33 -0.29 0.54 0.35 -0.29 -0.02 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 8 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 14 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 7 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 8 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 9 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 10 1 -0.35 -0.19 0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 11 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 12 1 -0.35 0.19 -0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 13 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 14 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03714 358.00149 674.92209 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: 272.20 433.06 691.95 747.26 823.82 (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 4425.62 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 -100.125769 Total V=0 0.994788D+13 12.997730 29.928380 Vib (Bot) 0.110805D-55 -55.955441 -128.842165 Vib (Bot) 1 0.105820D+01 0.024568 0.056570 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 0.526358 1.211985 Vib (V=0) 1 0.167038D+01 0.222815 0.513051 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 -0.000018424 0.000010477 -0.000007216 2 1 0.000001359 -0.000002020 0.000004226 3 1 0.000005565 0.000000647 -0.000001000 4 6 -0.000018425 -0.000010477 0.000007215 5 1 0.000001359 0.000002021 -0.000004226 6 1 0.000005565 -0.000000648 0.000001000 7 6 0.000016746 -0.000000050 -0.000000842 8 1 0.000001309 0.000000254 -0.000003142 9 6 -0.000007837 -0.000016640 0.000001027 10 1 0.000001282 0.000001991 -0.000001831 11 6 -0.000007835 0.000016641 -0.000001027 12 1 0.000001282 -0.000001991 0.000001831 13 6 0.000016746 0.000000050 0.000000843 14 1 0.000001309 -0.000000253 0.000003142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018425 RMS 0.000007555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012438 RMS 0.000003239 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= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018726 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 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R2 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R3 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R4 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 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 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R10 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R11 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R12 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R13 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A2 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A3 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A4 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 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 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A10 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A11 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A14 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A15 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A16 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A17 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A18 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A19 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A20 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A24 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 D1 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D2 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D3 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D4 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D5 -1.22977 0.00000 0.00000 -0.00043 -0.00043 -1.23019 D6 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D7 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D8 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D9 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D10 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D11 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D12 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D13 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D14 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D15 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D16 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D17 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D18 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D19 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D20 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D21 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D22 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D23 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D24 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D25 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D26 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D27 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D28 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D29 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D30 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D31 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D32 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D33 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.689216D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1036 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5397 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5123 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1036 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0964 -DE/DX = 0.0 ! ! R7 R(4,13) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3433 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0878 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4672 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3433 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9697 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.4323 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9451 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.8645 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.9048 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.5317 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.9451 -DE/DX = 0.0 ! ! A9 A(1,4,13) 111.9048 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9697 -DE/DX = 0.0 ! ! A11 A(5,4,13) 108.4323 -DE/DX = 0.0 ! ! A12 A(6,4,13) 110.8645 -DE/DX = 0.0 ! ! A13 A(1,7,8) 118.6676 -DE/DX = 0.0 ! ! A14 A(1,7,9) 120.4049 -DE/DX = 0.0 ! ! A15 A(8,7,9) 120.8079 -DE/DX = 0.0 ! ! A16 A(7,9,10) 120.7261 -DE/DX = 0.0 ! ! A17 A(7,9,11) 120.7151 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.5487 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.5487 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.7151 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.7261 -DE/DX = 0.0 ! ! A22 A(4,13,11) 120.4049 -DE/DX = 0.0 ! ! A23 A(4,13,14) 118.6676 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.8079 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 161.656 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 45.5978 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -78.0635 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 45.5978 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -70.4605 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 165.8783 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -78.0635 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 165.8783 -DE/DX = 0.0 ! ! D9 D(7,1,4,13) 42.2171 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -85.2227 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 90.8342 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 30.7147 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -153.2283 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 153.8573 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -30.0857 -DE/DX = 0.0 ! ! D16 D(1,4,13,11) -30.0857 -DE/DX = 0.0 ! ! D17 D(1,4,13,14) 153.8573 -DE/DX = 0.0 ! ! D18 D(5,4,13,11) 90.8342 -DE/DX = 0.0 ! ! D19 D(5,4,13,14) -85.2227 -DE/DX = 0.0 ! ! D20 D(6,4,13,11) -153.2283 -DE/DX = 0.0 ! ! D21 D(6,4,13,14) 30.7147 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -176.8888 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 1.9342 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.917 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 177.9059 -DE/DX = 0.0 ! ! D26 D(7,9,11,12) -167.3556 -DE/DX = 0.0 ! ! D27 D(7,9,11,13) 13.7962 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 11.4925 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -167.3556 -DE/DX = 0.0 ! ! D30 D(9,11,13,4) 1.9342 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) 177.9059 -DE/DX = 0.0 ! ! D32 D(12,11,13,4) -176.8888 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G(d)|C6H8|JS6815|19-Nov -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.2034423785,-0.7361328478,-0.225 2819701|H,-1.3692396576,-0.7884688824,-1.3151503973|H,-2.0452865222,-1 .2677339529,0.2337686506|C,-1.2034429879,0.7361320458,0.2252816935|H,- 1.3692405803,0.7884679474,1.3151500797|H,-2.0452874162,1.2677325217,-0 .2337691356|C,0.1054866193,-1.4234727453,0.0927989673|H,0.1075213275,- 2.5020228714,0.2350106969|C,1.2520176799,-0.7239360452,0.1186790925|H, 2.2027177552,-1.2214571405,0.2971851002|C,1.2520171663,0.72393709,-0.1 186787292|H,2.2027169155,1.2214588989,-0.297184489|C,0.1054855733,1.42 34729279,-0.0927989113|H,0.1075195057,2.5020230538,-0.2350106481||Vers 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SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 17:36:33 2017.