Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 916. 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 02-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\cyclohexadien e_631.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity genchk -------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-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 0.1708 0.74083 -1.19878 C -0.1708 -0.74083 -1.19878 C -0.02547 -1.40836 0.11789 C 0.02547 -0.72429 1.27223 C -0.02547 0.72429 1.27223 C 0.02547 1.40836 0.11789 H -1.23644 -0.87808 -1.5358 H 0.4763 -1.26278 -1.95439 H 1.23644 0.87808 -1.5358 H -0.4763 1.26278 -1.95439 H 0.10729 -1.22931 2.24573 H -0.10729 1.22931 2.24573 H -0.00499 2.50801 0.0964 H 0.00499 -2.50801 0.0964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 estimate D2E/DX2 ! ! R2 R(1,6) 1.4833 estimate D2E/DX2 ! ! R3 R(1,9) 1.1261 estimate D2E/DX2 ! ! R4 R(1,10) 1.1234 estimate D2E/DX2 ! ! R5 R(2,3) 1.4833 estimate D2E/DX2 ! ! R6 R(2,7) 1.1261 estimate D2E/DX2 ! ! R7 R(2,8) 1.1234 estimate D2E/DX2 ! ! R8 R(3,4) 1.3428 estimate D2E/DX2 ! ! R9 R(3,14) 1.1003 estimate D2E/DX2 ! ! R10 R(4,5) 1.4495 estimate D2E/DX2 ! ! R11 R(4,11) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3428 estimate D2E/DX2 ! ! R13 R(5,12) 1.0997 estimate D2E/DX2 ! ! R14 R(6,13) 1.1003 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6138 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.3521 estimate D2E/DX2 ! ! A3 A(2,1,10) 108.8639 estimate D2E/DX2 ! ! A4 A(6,1,9) 107.6697 estimate D2E/DX2 ! ! A5 A(6,1,10) 109.3598 estimate D2E/DX2 ! ! A6 A(9,1,10) 106.6883 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.6138 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.3521 estimate D2E/DX2 ! ! A9 A(1,2,8) 108.8639 estimate D2E/DX2 ! ! A10 A(3,2,7) 107.6697 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.3598 estimate D2E/DX2 ! ! A12 A(7,2,8) 106.6883 estimate D2E/DX2 ! ! A13 A(2,3,4) 122.5156 estimate D2E/DX2 ! ! A14 A(2,3,14) 115.7937 estimate D2E/DX2 ! ! A15 A(4,3,14) 121.6608 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.5171 estimate D2E/DX2 ! ! A17 A(3,4,11) 121.9957 estimate D2E/DX2 ! ! A18 A(5,4,11) 117.4872 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.5171 estimate D2E/DX2 ! ! A20 A(4,5,12) 117.4872 estimate D2E/DX2 ! ! A21 A(6,5,12) 121.9957 estimate D2E/DX2 ! ! A22 A(1,6,5) 122.5156 estimate D2E/DX2 ! ! A23 A(1,6,13) 115.7937 estimate D2E/DX2 ! ! A24 A(5,6,13) 121.6608 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -24.9734 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 96.0081 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -147.7835 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 96.0081 estimate D2E/DX2 ! ! D5 D(9,1,2,7) -143.0105 estimate D2E/DX2 ! ! D6 D(9,1,2,8) -26.8021 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -147.7835 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -26.8021 estimate D2E/DX2 ! ! D9 D(10,1,2,8) 89.4063 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 18.0674 estimate D2E/DX2 ! ! D11 D(2,1,6,13) -163.8941 estimate D2E/DX2 ! ! D12 D(9,1,6,5) -103.8353 estimate D2E/DX2 ! ! D13 D(9,1,6,13) 74.2032 estimate D2E/DX2 ! ! D14 D(10,1,6,5) 140.6097 estimate D2E/DX2 ! ! D15 D(10,1,6,13) -41.3519 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 18.0674 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -163.8941 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -103.8353 estimate D2E/DX2 ! ! D19 D(7,2,3,14) 74.2032 estimate D2E/DX2 ! ! D20 D(8,2,3,4) 140.6097 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -41.3519 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -1.6591 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 178.3906 estimate D2E/DX2 ! ! D24 D(14,3,4,5) -179.5841 estimate D2E/DX2 ! ! D25 D(14,3,4,11) 0.4656 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -7.4298 estimate D2E/DX2 ! ! D27 D(3,4,5,12) 172.5227 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 172.5227 estimate D2E/DX2 ! ! D29 D(11,4,5,12) -7.5248 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -1.6591 estimate D2E/DX2 ! ! D31 D(4,5,6,13) -179.5841 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 178.3906 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 0.4656 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170798 0.740833 -1.198777 2 6 0 -0.170798 -0.740833 -1.198777 3 6 0 -0.025470 -1.408357 0.117889 4 6 0 0.025470 -0.724288 1.272231 5 6 0 -0.025470 0.724288 1.272231 6 6 0 0.025470 1.408357 0.117889 7 1 0 -1.236442 -0.878085 -1.535802 8 1 0 0.476304 -1.262782 -1.954386 9 1 0 1.236442 0.878085 -1.535802 10 1 0 -0.476304 1.262782 -1.954386 11 1 0 0.107287 -1.229311 2.245727 12 1 0 -0.107287 1.229311 2.245727 13 1 0 -0.004988 2.508009 0.096402 14 1 0 0.004988 -2.508009 0.096402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520533 0.000000 3 C 2.528072 1.483346 0.000000 4 C 2.876383 2.478845 1.342778 0.000000 5 C 2.478845 2.876383 2.425012 1.449471 0.000000 6 C 1.483346 2.528072 2.817175 2.425012 1.342778 7 H 2.171360 1.126064 2.117153 3.082390 3.452405 8 H 2.163042 1.123440 2.137122 3.302163 3.822470 9 H 1.126064 2.171360 3.091106 3.452405 3.082390 10 H 1.123440 2.163042 3.410653 3.822470 3.302163 11 H 3.968640 3.490064 2.139481 1.099744 2.186748 12 H 3.490064 3.968640 3.389939 2.186748 1.099744 13 H 2.198022 3.501421 3.916478 3.439657 2.136505 14 H 3.501421 2.198022 1.100283 2.136505 3.439657 6 7 8 9 10 6 C 0.000000 7 H 3.091106 0.000000 8 H 3.410653 1.804634 0.000000 9 H 2.117153 3.033033 2.310050 0.000000 10 H 2.137122 2.310050 2.699247 1.804634 0.000000 11 H 3.389939 4.028515 4.216425 4.473933 4.918542 12 H 2.139481 4.473933 4.918542 4.028515 4.216425 13 H 1.100283 3.955528 4.319286 2.619521 2.445089 14 H 3.916478 2.619521 2.445089 3.955528 4.319286 11 12 13 14 11 H 0.000000 12 H 2.467968 0.000000 13 H 4.312744 2.503024 0.000000 14 H 2.503024 4.312744 5.016027 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170798 0.740833 -1.198776 2 6 0 -0.170798 -0.740833 -1.198776 3 6 0 -0.025470 -1.408357 0.117889 4 6 0 0.025470 -0.724288 1.272231 5 6 0 -0.025470 0.724288 1.272231 6 6 0 0.025470 1.408357 0.117889 7 1 0 -1.236442 -0.878085 -1.535802 8 1 0 0.476304 -1.262782 -1.954386 9 1 0 1.236442 0.878085 -1.535802 10 1 0 -0.476304 1.262782 -1.954386 11 1 0 0.107287 -1.229311 2.245727 12 1 0 -0.107287 1.229311 2.245727 13 1 0 -0.004988 2.508009 0.096402 14 1 0 0.004988 -2.508009 0.096402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489497 5.0364691 2.6558209 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9866684618 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 7.68D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.413662014 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18787 -10.18765 -10.18064 -10.18064 -10.17793 Alpha occ. eigenvalues -- -10.17758 -0.83475 -0.73879 -0.73653 -0.61050 Alpha occ. eigenvalues -- -0.58474 -0.49975 -0.47082 -0.44458 -0.42318 Alpha occ. eigenvalues -- -0.40628 -0.38448 -0.36194 -0.32724 -0.31384 Alpha occ. eigenvalues -- -0.30300 -0.20006 Alpha virt. eigenvalues -- -0.01841 0.08386 0.09913 0.12644 0.13046 Alpha virt. eigenvalues -- 0.14507 0.16961 0.17302 0.19258 0.21899 Alpha virt. eigenvalues -- 0.24161 0.26572 0.27701 0.34626 0.44155 Alpha virt. eigenvalues -- 0.48408 0.51703 0.53337 0.54628 0.58846 Alpha virt. eigenvalues -- 0.59139 0.61139 0.61849 0.63449 0.65301 Alpha virt. eigenvalues -- 0.66397 0.66419 0.71108 0.72904 0.77009 Alpha virt. eigenvalues -- 0.82434 0.84659 0.84799 0.86746 0.86947 Alpha virt. eigenvalues -- 0.89936 0.90614 0.92857 0.93050 0.97062 Alpha virt. eigenvalues -- 1.01953 1.06299 1.09948 1.17757 1.22554 Alpha virt. eigenvalues -- 1.33090 1.35603 1.42188 1.49268 1.51661 Alpha virt. eigenvalues -- 1.55226 1.65347 1.73546 1.81020 1.84154 Alpha virt. eigenvalues -- 1.85903 1.88577 1.92346 1.98000 2.01993 Alpha virt. eigenvalues -- 2.04262 2.09087 2.16632 2.20657 2.20763 Alpha virt. eigenvalues -- 2.24440 2.34767 2.35750 2.39877 2.50468 Alpha virt. eigenvalues -- 2.56313 2.58611 2.63438 2.68511 2.69261 Alpha virt. eigenvalues -- 2.74427 2.97993 3.22800 4.09662 4.16573 Alpha virt. eigenvalues -- 4.17374 4.35607 4.39509 4.64473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050616 0.352943 -0.030039 -0.031625 -0.028922 0.374018 2 C 0.352943 5.050616 0.374018 -0.028922 -0.031625 -0.030039 3 C -0.030039 0.374018 4.917415 0.672333 -0.032362 -0.036751 4 C -0.031625 -0.028922 0.672333 4.825705 0.429381 -0.032362 5 C -0.028922 -0.031625 -0.032362 0.429381 4.825705 0.672333 6 C 0.374018 -0.030039 -0.036751 -0.032362 0.672333 4.917415 7 H -0.035887 0.360103 -0.041776 -0.005446 0.002865 0.001284 8 H -0.033560 0.365624 -0.032374 0.001606 0.000872 0.003495 9 H 0.360103 -0.035887 0.001284 0.002865 -0.005446 -0.041776 10 H 0.365624 -0.033560 0.003495 0.000872 0.001606 -0.032374 11 H -0.000112 0.006464 -0.048843 0.360959 -0.049128 0.006296 12 H 0.006464 -0.000112 0.006296 -0.049128 0.360959 -0.048843 13 H -0.055719 0.004712 0.000164 0.005424 -0.035163 0.360472 14 H 0.004712 -0.055719 0.360472 -0.035163 0.005424 0.000164 7 8 9 10 11 12 1 C -0.035887 -0.033560 0.360103 0.365624 -0.000112 0.006464 2 C 0.360103 0.365624 -0.035887 -0.033560 0.006464 -0.000112 3 C -0.041776 -0.032374 0.001284 0.003495 -0.048843 0.006296 4 C -0.005446 0.001606 0.002865 0.000872 0.360959 -0.049128 5 C 0.002865 0.000872 -0.005446 0.001606 -0.049128 0.360959 6 C 0.001284 0.003495 -0.041776 -0.032374 0.006296 -0.048843 7 H 0.613939 -0.035698 0.006425 -0.011757 -0.000185 0.000017 8 H -0.035698 0.604104 -0.011757 0.002201 -0.000155 0.000011 9 H 0.006425 -0.011757 0.613939 -0.035698 0.000017 -0.000185 10 H -0.011757 0.002201 -0.035698 0.604104 0.000011 -0.000155 11 H -0.000185 -0.000155 0.000017 0.000011 0.617321 -0.006077 12 H 0.000017 0.000011 -0.000185 -0.000155 -0.006077 0.617321 13 H -0.000116 -0.000156 0.001363 -0.003757 -0.000161 -0.007749 14 H 0.001363 -0.003757 -0.000116 -0.000156 -0.007749 -0.000161 13 14 1 C -0.055719 0.004712 2 C 0.004712 -0.055719 3 C 0.000164 0.360472 4 C 0.005424 -0.035163 5 C -0.035163 0.005424 6 C 0.360472 0.000164 7 H -0.000116 0.001363 8 H -0.000156 -0.003757 9 H 0.001363 -0.000116 10 H -0.003757 -0.000156 11 H -0.000161 -0.007749 12 H -0.007749 -0.000161 13 H 0.607984 0.000011 14 H 0.000011 0.607984 Mulliken charges: 1 1 C -0.298616 2 C -0.298616 3 C -0.113333 4 C -0.116499 5 C -0.116499 6 C -0.113333 7 H 0.144870 8 H 0.139544 9 H 0.144870 10 H 0.139544 11 H 0.121342 12 H 0.121342 13 H 0.122692 14 H 0.122692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014202 2 C -0.014202 3 C 0.009359 4 C 0.004843 5 C 0.004843 6 C 0.009359 Electronic spatial extent (au): = 509.4557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4565 Tot= 0.4565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5279 YY= -34.9196 ZZ= -34.3808 XY= -0.1641 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5851 YY= 1.0232 ZZ= 1.5620 XY= -0.1641 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.0740 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3672 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3235 XYZ= 0.0247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.0251 YYYY= -298.1859 ZZZZ= -314.2116 XXXY= -5.1152 XXXZ= 0.0000 YYYX= -7.4074 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.5317 XXZZ= -64.8616 YYZZ= -104.4643 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.4214 N-N= 2.189866684618D+02 E-N=-9.777354291985D+02 KE= 2.310635567208D+02 Symmetry A KE= 1.181421034890D+02 Symmetry B KE= 1.129214532318D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.008742584 0.012778969 -0.023470158 2 6 -0.008742584 -0.012778969 -0.023470158 3 6 0.004443332 -0.018080583 0.012339150 4 6 0.002264247 -0.013351535 0.006060153 5 6 -0.002264247 0.013351535 0.006060153 6 6 -0.004443332 0.018080583 0.012339150 7 1 0.013074961 -0.000838792 0.001698989 8 1 -0.012750200 0.005269116 0.008226316 9 1 -0.013074961 0.000838792 0.001698989 10 1 0.012750200 -0.005269116 0.008226316 11 1 -0.000943817 0.000943101 -0.008461001 12 1 0.000943817 -0.000943101 -0.008461001 13 1 0.000617261 -0.007302171 0.003606551 14 1 -0.000617261 0.007302171 0.003606551 ------------------------------------------------------------------- Cartesian Forces: Max 0.023470158 RMS 0.009957603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018403539 RMS 0.005701003 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 --- 0.00745 0.01448 0.01601 0.01789 0.02108 Eigenvalues --- 0.02116 0.02419 0.03803 0.03904 0.05590 Eigenvalues --- 0.05907 0.09796 0.09812 0.09910 0.12418 Eigenvalues --- 0.15990 0.15991 0.16000 0.16000 0.21439 Eigenvalues --- 0.21511 0.22000 0.29575 0.30957 0.30957 Eigenvalues --- 0.31217 0.31217 0.32842 0.33651 0.33651 Eigenvalues --- 0.33695 0.33710 0.33710 0.37394 0.53741 Eigenvalues --- 0.55596 RFO step: Lambda=-8.04463052D-03 EMin= 7.44694783D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02944963 RMS(Int)= 0.00057317 Iteration 2 RMS(Cart)= 0.00056103 RMS(Int)= 0.00012370 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012370 ClnCor: largest displacement from symmetrization is 1.29D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87339 0.01840 0.00000 0.05842 0.05833 2.93172 R2 2.80312 0.01658 0.00000 0.04694 0.04694 2.85006 R3 2.12795 -0.01278 0.00000 -0.04023 -0.04023 2.08773 R4 2.12299 -0.01533 0.00000 -0.04787 -0.04787 2.07513 R5 2.80312 0.01658 0.00000 0.04694 0.04694 2.85006 R6 2.12795 -0.01278 0.00000 -0.04023 -0.04023 2.08773 R7 2.12299 -0.01533 0.00000 -0.04787 -0.04787 2.07513 R8 2.53748 -0.00137 0.00000 -0.00215 -0.00211 2.53537 R9 2.07923 -0.00739 0.00000 -0.02144 -0.02144 2.05780 R10 2.73910 0.01386 0.00000 0.03617 0.03621 2.77531 R11 2.07822 -0.00799 0.00000 -0.02316 -0.02316 2.05506 R12 2.53748 -0.00137 0.00000 -0.00215 -0.00211 2.53537 R13 2.07822 -0.00799 0.00000 -0.02316 -0.02316 2.05506 R14 2.07923 -0.00739 0.00000 -0.02144 -0.02144 2.05780 A1 2.00039 -0.00165 0.00000 -0.00782 -0.00806 1.99233 A2 1.90855 0.00166 0.00000 0.01530 0.01529 1.92385 A3 1.90003 0.00192 0.00000 0.01530 0.01544 1.91548 A4 1.87919 0.00065 0.00000 0.00718 0.00730 1.88649 A5 1.90869 0.00009 0.00000 0.00249 0.00251 1.91119 A6 1.86206 -0.00282 0.00000 -0.03499 -0.03502 1.82704 A7 2.00039 -0.00165 0.00000 -0.00782 -0.00806 1.99233 A8 1.90855 0.00166 0.00000 0.01530 0.01529 1.92385 A9 1.90003 0.00192 0.00000 0.01530 0.01544 1.91548 A10 1.87919 0.00065 0.00000 0.00718 0.00730 1.88649 A11 1.90869 0.00009 0.00000 0.00249 0.00251 1.91119 A12 1.86206 -0.00282 0.00000 -0.03499 -0.03502 1.82704 A13 2.13830 -0.00153 0.00000 -0.01102 -0.01118 2.12712 A14 2.02098 0.00431 0.00000 0.02639 0.02633 2.04732 A15 2.12338 -0.00281 0.00000 -0.01609 -0.01611 2.10727 A16 2.10342 0.00291 0.00000 0.01049 0.01039 2.11381 A17 2.12923 -0.00464 0.00000 -0.02415 -0.02420 2.10502 A18 2.05054 0.00172 0.00000 0.01368 0.01363 2.06417 A19 2.10342 0.00291 0.00000 0.01049 0.01039 2.11381 A20 2.05054 0.00172 0.00000 0.01368 0.01363 2.06417 A21 2.12923 -0.00464 0.00000 -0.02415 -0.02420 2.10502 A22 2.13830 -0.00153 0.00000 -0.01102 -0.01118 2.12712 A23 2.02098 0.00431 0.00000 0.02639 0.02633 2.04732 A24 2.12338 -0.00281 0.00000 -0.01609 -0.01611 2.10727 D1 -0.43587 -0.00089 0.00000 -0.04181 -0.04190 -0.47777 D2 1.67566 0.00006 0.00000 -0.02647 -0.02654 1.64912 D3 -2.57931 -0.00132 0.00000 -0.05127 -0.05131 -2.63062 D4 1.67566 0.00006 0.00000 -0.02647 -0.02654 1.64912 D5 -2.49600 0.00101 0.00000 -0.01112 -0.01118 -2.50719 D6 -0.46778 -0.00037 0.00000 -0.03593 -0.03595 -0.50374 D7 -2.57931 -0.00132 0.00000 -0.05127 -0.05131 -2.63062 D8 -0.46778 -0.00037 0.00000 -0.03593 -0.03595 -0.50374 D9 1.56043 -0.00175 0.00000 -0.06073 -0.06072 1.49971 D10 0.31534 0.00065 0.00000 0.02657 0.02656 0.34190 D11 -2.86049 -0.00014 0.00000 0.00291 0.00270 -2.85779 D12 -1.81227 -0.00087 0.00000 0.00680 0.00687 -1.80540 D13 1.29509 -0.00166 0.00000 -0.01685 -0.01699 1.27810 D14 2.45410 0.00205 0.00000 0.04295 0.04296 2.49707 D15 -0.72173 0.00127 0.00000 0.01929 0.01910 -0.70262 D16 0.31534 0.00065 0.00000 0.02657 0.02656 0.34190 D17 -2.86049 -0.00014 0.00000 0.00291 0.00270 -2.85779 D18 -1.81227 -0.00087 0.00000 0.00680 0.00687 -1.80540 D19 1.29509 -0.00166 0.00000 -0.01685 -0.01699 1.27810 D20 2.45410 0.00205 0.00000 0.04295 0.04296 2.49707 D21 -0.72173 0.00127 0.00000 0.01929 0.01910 -0.70262 D22 -0.02896 0.00005 0.00000 0.00545 0.00541 -0.02355 D23 3.11350 -0.00069 0.00000 -0.01687 -0.01666 3.09685 D24 -3.13433 0.00075 0.00000 0.02965 0.02926 -3.10508 D25 0.00813 0.00000 0.00000 0.00733 0.00719 0.01532 D26 -0.12967 -0.00109 0.00000 -0.02525 -0.02554 -0.15521 D27 3.01109 -0.00038 0.00000 -0.00393 -0.00400 3.00709 D28 3.01109 -0.00038 0.00000 -0.00393 -0.00400 3.00709 D29 -0.13133 0.00033 0.00000 0.01739 0.01754 -0.11379 D30 -0.02896 0.00005 0.00000 0.00545 0.00541 -0.02355 D31 -3.13433 0.00075 0.00000 0.02965 0.02926 -3.10508 D32 3.11350 -0.00069 0.00000 -0.01687 -0.01666 3.09685 D33 0.00813 0.00000 0.00000 0.00733 0.00719 0.01532 Item Value Threshold Converged? Maximum Force 0.018404 0.000450 NO RMS Force 0.005701 0.000300 NO Maximum Displacement 0.116909 0.001800 NO RMS Displacement 0.029357 0.001200 NO Predicted change in Energy=-4.227895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182720 0.753874 -1.211641 2 6 0 -0.182720 -0.753874 -1.211641 3 6 0 -0.011615 -1.430301 0.125442 4 6 0 0.039766 -0.733239 1.270655 5 6 0 -0.039766 0.733239 1.270655 6 6 0 0.011615 1.430301 0.125442 7 1 0 -1.229906 -0.893113 -1.534979 8 1 0 0.414439 -1.280399 -1.967960 9 1 0 1.229906 0.893113 -1.534979 10 1 0 -0.414439 1.280399 -1.967960 11 1 0 0.122040 -1.244565 2.226903 12 1 0 -0.122040 1.244565 2.226903 13 1 0 -0.013835 2.518902 0.134866 14 1 0 0.013835 -2.518902 0.134866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551402 0.000000 3 C 2.568302 1.508185 0.000000 4 C 2.897194 2.492332 1.341659 0.000000 5 C 2.492332 2.897194 2.448104 1.468633 0.000000 6 C 1.508185 2.568302 2.860696 2.448104 1.341659 7 H 2.193769 1.104778 2.128333 3.083701 3.454423 8 H 2.182654 1.098110 2.141570 3.305812 3.840530 9 H 1.104778 2.193769 3.113940 3.454423 3.083701 10 H 1.098110 2.182654 3.448549 3.840530 3.305812 11 H 3.977565 3.486723 2.113883 1.087489 2.202794 12 H 3.486723 3.977565 3.403416 2.202794 1.087489 13 H 2.228686 3.542974 3.949215 3.445186 2.116431 14 H 3.542974 2.228686 1.088939 2.116431 3.445186 6 7 8 9 10 6 C 0.000000 7 H 3.113940 0.000000 8 H 3.448549 1.743942 0.000000 9 H 2.128333 3.039947 2.361486 0.000000 10 H 2.141570 2.361486 2.691603 1.743942 0.000000 11 H 3.403416 4.012859 4.205194 4.466407 4.925457 12 H 2.113883 4.466407 4.925457 4.012859 4.205194 13 H 1.088939 3.988616 4.363483 2.641679 2.473105 14 H 3.949215 2.641679 2.473105 3.988616 4.363483 11 12 13 14 11 H 0.000000 12 H 2.501068 0.000000 13 H 4.307988 2.451991 0.000000 14 H 2.451991 4.307988 5.037880 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733778 0.251558 -1.210076 2 6 0 0.733778 -0.251558 -1.210076 3 6 0 1.423116 -0.143652 0.127007 4 6 0 0.733778 -0.028118 1.272220 5 6 0 -0.733778 0.028118 1.272220 6 6 0 -1.423116 0.143652 0.127007 7 1 0 0.775716 -1.307128 -1.533414 8 1 0 1.313201 0.294424 -1.966395 9 1 0 -0.775716 1.307128 -1.533414 10 1 0 -1.313201 -0.294424 -1.966395 11 1 0 1.250517 0.006585 2.228468 12 1 0 -1.250517 -0.006585 2.228468 13 1 0 -2.509416 0.218841 0.136432 14 1 0 2.509416 -0.218841 0.136432 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0170183 5.0034336 2.6116229 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7011594653 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 8.48D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\cyclohexadiene_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.737744 0.000000 0.000000 -0.675080 Ang= -84.92 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=24192598. 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) = -233.417788957 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001827458 0.000158360 -0.002381027 2 6 -0.001827458 -0.000158360 -0.002381027 3 6 0.000994605 -0.000266938 0.001260622 4 6 -0.000717839 0.000637539 -0.000225212 5 6 0.000717839 -0.000637539 -0.000225212 6 6 -0.000994605 0.000266938 0.001260622 7 1 0.000790629 0.001203788 0.001140209 8 1 -0.000179093 0.000938257 -0.000213992 9 1 -0.000790629 -0.001203788 0.001140209 10 1 0.000179093 -0.000938257 -0.000213992 11 1 0.000106927 -0.000199563 -0.000007927 12 1 -0.000106927 0.000199563 -0.000007927 13 1 -0.000399729 -0.000426332 0.000427327 14 1 0.000399729 0.000426332 0.000427327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381027 RMS 0.000914540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001551618 RMS 0.000535812 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= -4.13D-03 DEPred=-4.23D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7928D-01 Trust test= 9.76D-01 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00744 0.01454 0.01595 0.01771 0.02091 Eigenvalues --- 0.02122 0.02407 0.03765 0.03887 0.05522 Eigenvalues --- 0.06006 0.09839 0.09865 0.10074 0.12408 Eigenvalues --- 0.15827 0.15973 0.15998 0.16000 0.21285 Eigenvalues --- 0.21467 0.21999 0.29743 0.30201 0.30957 Eigenvalues --- 0.31217 0.31346 0.32854 0.32883 0.33651 Eigenvalues --- 0.33660 0.33710 0.33895 0.37991 0.53809 Eigenvalues --- 0.55527 RFO step: Lambda=-3.76242370D-04 EMin= 7.43842102D-03 Quartic linear search produced a step of 0.03761. Iteration 1 RMS(Cart)= 0.02240369 RMS(Int)= 0.00028182 Iteration 2 RMS(Cart)= 0.00032009 RMS(Int)= 0.00008158 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008158 ClnCor: largest displacement from symmetrization is 5.04D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93172 -0.00148 0.00219 -0.00634 -0.00422 2.92750 R2 2.85006 0.00155 0.00177 0.00392 0.00564 2.85570 R3 2.08773 -0.00123 -0.00151 -0.00365 -0.00516 2.08256 R4 2.07513 -0.00040 -0.00180 -0.00078 -0.00258 2.07255 R5 2.85006 0.00155 0.00177 0.00392 0.00564 2.85570 R6 2.08773 -0.00123 -0.00151 -0.00365 -0.00516 2.08256 R7 2.07513 -0.00040 -0.00180 -0.00078 -0.00258 2.07255 R8 2.53537 -0.00049 -0.00008 -0.00071 -0.00075 2.53462 R9 2.05780 -0.00041 -0.00081 -0.00102 -0.00183 2.05597 R10 2.77531 -0.00097 0.00136 -0.00256 -0.00111 2.77420 R11 2.05506 0.00009 -0.00087 0.00056 -0.00031 2.05474 R12 2.53537 -0.00049 -0.00008 -0.00071 -0.00075 2.53462 R13 2.05506 0.00009 -0.00087 0.00056 -0.00031 2.05474 R14 2.05780 -0.00041 -0.00081 -0.00102 -0.00183 2.05597 A1 1.99233 -0.00034 -0.00030 -0.00689 -0.00752 1.98481 A2 1.92385 -0.00034 0.00058 -0.00385 -0.00318 1.92066 A3 1.91548 -0.00065 0.00058 -0.00578 -0.00509 1.91039 A4 1.88649 0.00040 0.00027 0.00330 0.00362 1.89012 A5 1.91119 0.00058 0.00009 0.00664 0.00682 1.91802 A6 1.82704 0.00042 -0.00132 0.00805 0.00667 1.83371 A7 1.99233 -0.00034 -0.00030 -0.00689 -0.00752 1.98481 A8 1.92385 -0.00034 0.00058 -0.00385 -0.00318 1.92066 A9 1.91548 -0.00065 0.00058 -0.00578 -0.00509 1.91039 A10 1.88649 0.00040 0.00027 0.00330 0.00362 1.89012 A11 1.91119 0.00058 0.00009 0.00664 0.00682 1.91802 A12 1.82704 0.00042 -0.00132 0.00805 0.00667 1.83371 A13 2.12712 0.00024 -0.00042 -0.00153 -0.00216 2.12496 A14 2.04732 0.00037 0.00099 0.00347 0.00453 2.05185 A15 2.10727 -0.00062 -0.00061 -0.00239 -0.00292 2.10435 A16 2.11381 -0.00001 0.00039 -0.00168 -0.00136 2.11245 A17 2.10502 -0.00018 -0.00091 -0.00015 -0.00103 2.10400 A18 2.06417 0.00019 0.00051 0.00184 0.00238 2.06655 A19 2.11381 -0.00001 0.00039 -0.00168 -0.00136 2.11245 A20 2.06417 0.00019 0.00051 0.00184 0.00238 2.06655 A21 2.10502 -0.00018 -0.00091 -0.00015 -0.00103 2.10400 A22 2.12712 0.00024 -0.00042 -0.00153 -0.00216 2.12496 A23 2.04732 0.00037 0.00099 0.00347 0.00453 2.05185 A24 2.10727 -0.00062 -0.00061 -0.00239 -0.00292 2.10435 D1 -0.47777 -0.00034 -0.00158 -0.04755 -0.04907 -0.52684 D2 1.64912 -0.00031 -0.00100 -0.05106 -0.05205 1.59707 D3 -2.63062 -0.00035 -0.00193 -0.04682 -0.04870 -2.67933 D4 1.64912 -0.00031 -0.00100 -0.05106 -0.05205 1.59707 D5 -2.50719 -0.00028 -0.00042 -0.05456 -0.05503 -2.56221 D6 -0.50374 -0.00033 -0.00135 -0.05033 -0.05168 -0.55542 D7 -2.63062 -0.00035 -0.00193 -0.04682 -0.04870 -2.67933 D8 -0.50374 -0.00033 -0.00135 -0.05033 -0.05168 -0.55542 D9 1.49971 -0.00037 -0.00228 -0.04609 -0.04834 1.45137 D10 0.34190 0.00046 0.00100 0.03630 0.03730 0.37920 D11 -2.85779 0.00034 0.00010 0.02721 0.02729 -2.83050 D12 -1.80540 0.00083 0.00026 0.04349 0.04381 -1.76158 D13 1.27810 0.00071 -0.00064 0.03440 0.03380 1.31190 D14 2.49707 -0.00018 0.00162 0.02888 0.03046 2.52752 D15 -0.70262 -0.00030 0.00072 0.01979 0.02044 -0.68218 D16 0.34190 0.00046 0.00100 0.03630 0.03730 0.37920 D17 -2.85779 0.00034 0.00010 0.02721 0.02729 -2.83050 D18 -1.80540 0.00083 0.00026 0.04349 0.04381 -1.76158 D19 1.27810 0.00071 -0.00064 0.03440 0.03380 1.31190 D20 2.49707 -0.00018 0.00162 0.02888 0.03046 2.52752 D21 -0.70262 -0.00030 0.00072 0.01979 0.02044 -0.68218 D22 -0.02355 -0.00007 0.00020 -0.00704 -0.00683 -0.03038 D23 3.09685 -0.00004 -0.00063 -0.00651 -0.00711 3.08974 D24 -3.10508 0.00002 0.00110 0.00217 0.00324 -3.10184 D25 0.01532 0.00006 0.00027 0.00270 0.00296 0.01828 D26 -0.15521 -0.00003 -0.00096 -0.00909 -0.01005 -0.16526 D27 3.00709 -0.00006 -0.00015 -0.00959 -0.00974 2.99736 D28 3.00709 -0.00006 -0.00015 -0.00959 -0.00974 2.99736 D29 -0.11379 -0.00009 0.00066 -0.01009 -0.00942 -0.12321 D30 -0.02355 -0.00007 0.00020 -0.00704 -0.00683 -0.03038 D31 -3.10508 0.00002 0.00110 0.00217 0.00324 -3.10184 D32 3.09685 -0.00004 -0.00063 -0.00651 -0.00711 3.08974 D33 0.01532 0.00006 0.00027 0.00270 0.00296 0.01828 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.070288 0.001800 NO RMS Displacement 0.022455 0.001200 NO Predicted change in Energy=-1.953534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194980 0.749641 -1.212473 2 6 0 -0.194980 -0.749641 -1.212473 3 6 0 0.000631 -1.428670 0.123302 4 6 0 0.049059 -0.732381 1.268653 5 6 0 -0.049059 0.732381 1.268653 6 6 0 -0.000631 1.428670 0.123302 7 1 0 -1.250265 -0.865484 -1.508206 8 1 0 0.377244 -1.275962 -1.986032 9 1 0 1.250265 0.865484 -1.508206 10 1 0 -0.377244 1.275962 -1.986032 11 1 0 0.142381 -1.244520 2.223262 12 1 0 -0.142381 1.244520 2.223262 13 1 0 -0.036975 2.515972 0.134779 14 1 0 0.036975 -2.515972 0.134779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549167 0.000000 3 C 2.562636 1.511171 0.000000 4 C 2.893729 2.493158 1.341264 0.000000 5 C 2.493158 2.893729 2.446311 1.468045 0.000000 6 C 1.511171 2.562636 2.857339 2.446311 1.341264 7 H 2.187424 1.102046 2.131605 3.068698 3.421551 8 H 2.175933 1.096744 2.148127 3.316046 3.848136 9 H 1.102046 2.187424 3.080024 3.421551 3.068698 10 H 1.096744 2.175933 3.450669 3.848136 3.316046 11 H 3.972873 3.487548 2.112779 1.087324 2.203648 12 H 3.487548 3.972873 3.402385 2.203648 1.087324 13 H 2.233566 3.536140 3.944838 3.441638 2.113531 14 H 3.536140 2.233566 1.087971 2.113531 3.441638 6 7 8 9 10 6 C 0.000000 7 H 3.080024 0.000000 8 H 3.450669 1.745164 0.000000 9 H 2.131605 3.041201 2.361414 0.000000 10 H 2.148127 2.361414 2.661122 1.745164 0.000000 11 H 3.402385 4.000873 4.215958 4.427570 4.933659 12 H 2.112779 4.427570 4.933659 4.000873 4.215958 13 H 1.087971 3.950408 4.364423 2.660921 2.480172 14 H 3.944838 2.660921 2.480172 3.950408 4.364423 11 12 13 14 11 H 0.000000 12 H 2.505276 0.000000 13 H 4.305256 2.447338 0.000000 14 H 2.447338 4.305256 5.032488 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734018 0.247382 -1.209777 2 6 0 0.734018 -0.247382 -1.209777 3 6 0 1.425154 -0.100164 0.125998 4 6 0 0.734018 -0.002733 1.271348 5 6 0 -0.734018 0.002733 1.271348 6 6 0 -1.425154 0.100164 0.125998 7 1 0 0.775121 -1.308210 -1.505510 8 1 0 1.299397 0.286284 -1.983337 9 1 0 -0.775121 1.308210 -1.505510 10 1 0 -1.299397 -0.286284 -1.983337 11 1 0 1.251464 0.054225 2.225957 12 1 0 -1.251464 -0.054225 2.225957 13 1 0 -2.512312 0.140620 0.137475 14 1 0 2.512312 -0.140620 0.137475 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0301120 4.9991891 2.6199536 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.8266379265 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 8.78D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\cyclohexadiene_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.000000 0.000000 -0.012088 Ang= -1.39 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=24192598. 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) = -233.418127235 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000090469 -0.000336615 -0.000026806 2 6 0.000090469 0.000336615 -0.000026806 3 6 0.000210860 -0.000255074 -0.000575977 4 6 -0.000515536 0.000929303 0.000017021 5 6 0.000515536 -0.000929303 0.000017021 6 6 -0.000210860 0.000255074 -0.000575977 7 1 -0.000676175 0.000504542 0.000780537 8 1 -0.000079733 -0.000045293 -0.000455794 9 1 0.000676175 -0.000504542 0.000780537 10 1 0.000079733 0.000045293 -0.000455794 11 1 0.000195018 -0.000110294 0.000169441 12 1 -0.000195018 0.000110294 0.000169441 13 1 -0.000492606 0.000217414 0.000091576 14 1 0.000492606 -0.000217414 0.000091576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929303 RMS 0.000414473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562175 RMS 0.000245822 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= -3.38D-04 DEPred=-1.95D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 8.4853D-01 5.8182D-01 Trust test= 1.73D+00 RLast= 1.94D-01 DXMaxT set to 5.82D-01 ITU= 1 1 0 Eigenvalues --- 0.00139 0.01457 0.01615 0.01771 0.02089 Eigenvalues --- 0.02130 0.02406 0.03812 0.03968 0.05558 Eigenvalues --- 0.06006 0.09743 0.09778 0.10782 0.12341 Eigenvalues --- 0.15961 0.15962 0.15998 0.16059 0.21158 Eigenvalues --- 0.21940 0.22000 0.30089 0.30957 0.31217 Eigenvalues --- 0.31325 0.32214 0.32834 0.33635 0.33651 Eigenvalues --- 0.33710 0.33836 0.37797 0.43030 0.53772 Eigenvalues --- 0.57476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.99582728D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.58273 -2.58273 Iteration 1 RMS(Cart)= 0.10412466 RMS(Int)= 0.02656473 Iteration 2 RMS(Cart)= 0.02478456 RMS(Int)= 0.00249136 Iteration 3 RMS(Cart)= 0.00045199 RMS(Int)= 0.00245335 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00245335 ClnCor: largest displacement from symmetrization is 3.09D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92750 -0.00051 -0.01091 -0.00194 -0.01525 2.91225 R2 2.85570 -0.00011 0.01457 -0.00155 0.01202 2.86772 R3 2.08256 0.00039 -0.01334 0.00368 -0.00966 2.07290 R4 2.07255 0.00030 -0.00667 0.00074 -0.00593 2.06662 R5 2.85570 -0.00011 0.01457 -0.00155 0.01202 2.86772 R6 2.08256 0.00039 -0.01334 0.00368 -0.00966 2.07290 R7 2.07255 0.00030 -0.00667 0.00074 -0.00593 2.06662 R8 2.53462 0.00029 -0.00193 0.00289 0.00222 2.53684 R9 2.05597 0.00023 -0.00473 0.00160 -0.00313 2.05284 R10 2.77420 -0.00056 -0.00287 0.00101 0.00045 2.77465 R11 2.05474 0.00022 -0.00081 0.00053 -0.00028 2.05447 R12 2.53462 0.00029 -0.00193 0.00289 0.00222 2.53684 R13 2.05474 0.00022 -0.00081 0.00053 -0.00028 2.05447 R14 2.05597 0.00023 -0.00473 0.00160 -0.00313 2.05284 A1 1.98481 0.00010 -0.01942 -0.01502 -0.04457 1.94024 A2 1.92066 -0.00018 -0.00822 0.00008 -0.00637 1.91430 A3 1.91039 -0.00014 -0.01313 0.00514 -0.00412 1.90627 A4 1.89012 0.00003 0.00936 -0.00412 0.00731 1.89743 A5 1.91802 -0.00005 0.01762 0.00580 0.02634 1.94436 A6 1.83371 0.00027 0.01722 0.01004 0.02568 1.85939 A7 1.98481 0.00010 -0.01942 -0.01502 -0.04457 1.94024 A8 1.92066 -0.00018 -0.00822 0.00008 -0.00637 1.91430 A9 1.91039 -0.00014 -0.01313 0.00514 -0.00412 1.90627 A10 1.89012 0.00003 0.00936 -0.00412 0.00731 1.89743 A11 1.91802 -0.00005 0.01762 0.00580 0.02634 1.94436 A12 1.83371 0.00027 0.01722 0.01004 0.02568 1.85939 A13 2.12496 -0.00027 -0.00558 -0.01488 -0.02613 2.09883 A14 2.05185 0.00029 0.01171 0.01045 0.02461 2.07646 A15 2.10435 -0.00002 -0.00754 0.00390 -0.00103 2.10332 A16 2.11245 0.00009 -0.00350 -0.00098 -0.00682 2.10563 A17 2.10400 -0.00007 -0.00266 -0.00080 -0.00229 2.10171 A18 2.06655 -0.00002 0.00615 0.00169 0.00900 2.07555 A19 2.11245 0.00009 -0.00350 -0.00098 -0.00682 2.10563 A20 2.06655 -0.00002 0.00615 0.00169 0.00900 2.07555 A21 2.10400 -0.00007 -0.00266 -0.00080 -0.00229 2.10171 A22 2.12496 -0.00027 -0.00558 -0.01488 -0.02613 2.09883 A23 2.05185 0.00029 0.01171 0.01045 0.02461 2.07646 A24 2.10435 -0.00002 -0.00754 0.00390 -0.00103 2.10332 D1 -0.52684 -0.00041 -0.12673 -0.13120 -0.25662 -0.78346 D2 1.59707 -0.00044 -0.13443 -0.14701 -0.28160 1.31547 D3 -2.67933 -0.00030 -0.12579 -0.13197 -0.25663 -2.93596 D4 1.59707 -0.00044 -0.13443 -0.14701 -0.28160 1.31547 D5 -2.56221 -0.00047 -0.14212 -0.16282 -0.30658 -2.86879 D6 -0.55542 -0.00034 -0.13349 -0.14778 -0.28161 -0.83703 D7 -2.67933 -0.00030 -0.12579 -0.13197 -0.25663 -2.93596 D8 -0.55542 -0.00034 -0.13349 -0.14778 -0.28161 -0.83703 D9 1.45137 -0.00020 -0.12485 -0.13275 -0.25664 1.19473 D10 0.37920 0.00024 0.09634 0.09107 0.18596 0.56516 D11 -2.83050 0.00027 0.07048 0.08248 0.15194 -2.67856 D12 -1.76158 0.00039 0.11316 0.10413 0.21787 -1.54372 D13 1.31190 0.00041 0.08729 0.09554 0.18385 1.49575 D14 2.52752 0.00009 0.07867 0.09142 0.16818 2.69570 D15 -0.68218 0.00011 0.05280 0.08282 0.13416 -0.54802 D16 0.37920 0.00024 0.09634 0.09107 0.18596 0.56516 D17 -2.83050 0.00027 0.07048 0.08248 0.15194 -2.67856 D18 -1.76158 0.00039 0.11316 0.10413 0.21787 -1.54372 D19 1.31190 0.00041 0.08729 0.09554 0.18385 1.49575 D20 2.52752 0.00009 0.07867 0.09142 0.16818 2.69570 D21 -0.68218 0.00011 0.05280 0.08282 0.13416 -0.54802 D22 -0.03038 0.00000 -0.01763 -0.00302 -0.02049 -0.05086 D23 3.08974 0.00003 -0.01836 -0.00786 -0.02549 3.06425 D24 -3.10184 -0.00004 0.00837 0.00560 0.01309 -3.08874 D25 0.01828 0.00000 0.00765 0.00077 0.00809 0.02637 D26 -0.16526 -0.00009 -0.02596 -0.04652 -0.07149 -0.23675 D27 2.99736 -0.00012 -0.02515 -0.04176 -0.06643 2.93092 D28 2.99736 -0.00012 -0.02515 -0.04176 -0.06643 2.93092 D29 -0.12321 -0.00015 -0.02433 -0.03700 -0.06137 -0.18458 D30 -0.03038 0.00000 -0.01763 -0.00302 -0.02049 -0.05086 D31 -3.10184 -0.00004 0.00837 0.00560 0.01309 -3.08874 D32 3.08974 0.00003 -0.01836 -0.00786 -0.02549 3.06425 D33 0.01828 0.00000 0.00765 0.00077 0.00809 0.02637 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.405451 0.001800 NO RMS Displacement 0.123257 0.001200 NO Predicted change in Energy=-6.497321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261489 0.724823 -1.206175 2 6 0 -0.261489 -0.724823 -1.206175 3 6 0 0.060771 -1.423633 0.101766 4 6 0 0.101379 -0.727108 1.248654 5 6 0 -0.101379 0.727108 1.248654 6 6 0 -0.060771 1.423633 0.101766 7 1 0 -1.349395 -0.725083 -1.346621 8 1 0 0.162688 -1.260598 -2.059986 9 1 0 1.349395 0.725083 -1.346621 10 1 0 -0.162688 1.260598 -2.059986 11 1 0 0.260840 -1.235707 2.196206 12 1 0 -0.260840 1.235707 2.196206 13 1 0 -0.162221 2.505173 0.109441 14 1 0 0.162221 -2.505173 0.109441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541096 0.000000 3 C 2.523264 1.517530 0.000000 4 C 2.856558 2.481504 1.342440 0.000000 5 C 2.481504 2.856558 2.442812 1.468284 0.000000 6 C 1.517530 2.523264 2.849858 2.442812 1.342440 7 H 2.171842 1.096934 2.138777 2.973247 3.225190 8 H 2.163480 1.093606 2.170286 3.351934 3.868824 9 H 1.096934 2.171842 2.894020 3.225190 2.973247 10 H 1.093606 2.163480 3.453723 3.868824 3.351934 11 H 3.926815 3.479947 2.112350 1.087178 2.209457 12 H 3.479947 3.926815 3.400323 2.209457 1.087178 13 H 2.253891 3.489065 3.935137 3.437286 2.112587 14 H 3.489065 2.253891 1.086316 2.112587 3.437286 6 7 8 9 10 6 C 0.000000 7 H 2.894020 0.000000 8 H 3.453723 1.755581 0.000000 9 H 2.138777 3.063731 2.420762 0.000000 10 H 2.170286 2.420762 2.542105 1.755581 0.000000 11 H 3.400323 3.924948 4.257396 4.193002 4.952381 12 H 2.112350 4.193002 4.952381 3.924948 4.257396 13 H 1.086316 3.736851 4.358097 2.752058 2.501076 14 H 3.935137 2.752058 2.501076 3.736851 4.358097 11 12 13 14 11 H 0.000000 12 H 2.525873 0.000000 13 H 4.304388 2.444557 0.000000 14 H 2.444557 4.304388 5.020841 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726455 0.256919 -1.195471 2 6 0 0.726455 -0.256919 -1.195471 3 6 0 1.423222 0.069738 0.112471 4 6 0 0.726455 0.105957 1.259358 5 6 0 -0.726455 -0.105957 1.259358 6 6 0 -1.423222 -0.069738 0.112471 7 1 0 0.733568 -1.344801 -1.335917 8 1 0 1.259548 0.170626 -2.049282 9 1 0 -0.733568 1.344801 -1.335917 10 1 0 -1.259548 -0.170626 -2.049282 11 1 0 1.234039 0.268619 2.206910 12 1 0 -1.234039 -0.268619 2.206910 13 1 0 -2.504102 -0.177998 0.120145 14 1 0 2.504102 0.177998 0.120145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0629248 5.0335044 2.6816722 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6346653155 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.04D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\cyclohexadiene_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999024 0.000000 0.000000 -0.044170 Ang= -5.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=24192598. 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) = -233.418665165 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007534374 -0.001097181 0.003875993 2 6 0.007534374 0.001097181 0.003875993 3 6 -0.003319747 0.000330935 -0.003058074 4 6 -0.000155026 0.001427856 0.000395143 5 6 0.000155026 -0.001427856 0.000395143 6 6 0.003319747 -0.000330935 -0.003058074 7 1 -0.003628384 -0.000084185 -0.000445499 8 1 0.000128850 -0.002200437 -0.000801354 9 1 0.003628384 0.000084185 -0.000445499 10 1 -0.000128850 0.002200437 -0.000801354 11 1 0.000493506 0.000497148 0.000627351 12 1 -0.000493506 -0.000497148 0.000627351 13 1 -0.000681085 0.001065238 -0.000593561 14 1 0.000681085 -0.001065238 -0.000593561 ------------------------------------------------------------------- Cartesian Forces: Max 0.007534374 RMS 0.002364434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003658467 RMS 0.001046933 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.38D-04 DEPred=-6.50D-04 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 9.7850D-01 3.1118D+00 Trust test= 8.28D-01 RLast= 1.04D+00 DXMaxT set to 9.78D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.01474 0.01641 0.01780 0.02084 Eigenvalues --- 0.02134 0.02405 0.04065 0.04488 0.05688 Eigenvalues --- 0.06239 0.09275 0.09293 0.10493 0.11955 Eigenvalues --- 0.15908 0.15913 0.15997 0.16129 0.20346 Eigenvalues --- 0.21338 0.22001 0.29844 0.30957 0.31217 Eigenvalues --- 0.31313 0.32157 0.32741 0.33602 0.33651 Eigenvalues --- 0.33710 0.33822 0.37638 0.44309 0.53558 Eigenvalues --- 0.57760 RFO step: Lambda=-1.79639767D-04 EMin= 2.10291934D-03 Quartic linear search produced a step of -0.25863. Iteration 1 RMS(Cart)= 0.02214689 RMS(Int)= 0.00056530 Iteration 2 RMS(Cart)= 0.00033624 RMS(Int)= 0.00049193 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00049193 ClnCor: largest displacement from symmetrization is 3.51D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91225 -0.00006 0.00394 -0.00285 0.00156 2.91381 R2 2.86772 -0.00293 -0.00311 -0.00254 -0.00546 2.86226 R3 2.07290 0.00366 0.00250 0.00503 0.00752 2.08043 R4 2.06662 0.00175 0.00153 0.00229 0.00382 2.07044 R5 2.86772 -0.00293 -0.00311 -0.00254 -0.00546 2.86226 R6 2.07290 0.00366 0.00250 0.00503 0.00752 2.08043 R7 2.06662 0.00175 0.00153 0.00229 0.00382 2.07044 R8 2.53684 0.00154 -0.00057 0.00146 0.00065 2.53749 R9 2.05284 0.00112 0.00081 0.00112 0.00193 2.05477 R10 2.77465 -0.00071 -0.00012 -0.00183 -0.00238 2.77227 R11 2.05447 0.00039 0.00007 0.00055 0.00062 2.05509 R12 2.53684 0.00154 -0.00057 0.00146 0.00065 2.53749 R13 2.05447 0.00039 0.00007 0.00055 0.00062 2.05509 R14 2.05284 0.00112 0.00081 0.00112 0.00193 2.05477 A1 1.94024 0.00097 0.01153 -0.00049 0.01306 1.95330 A2 1.91430 -0.00059 0.00165 -0.00615 -0.00479 1.90950 A3 1.90627 0.00117 0.00107 0.00780 0.00805 1.91432 A4 1.89743 -0.00045 -0.00189 -0.00330 -0.00558 1.89185 A5 1.94436 -0.00107 -0.00681 0.00126 -0.00621 1.93815 A6 1.85939 -0.00010 -0.00664 0.00068 -0.00564 1.85374 A7 1.94024 0.00097 0.01153 -0.00049 0.01306 1.95330 A8 1.91430 -0.00059 0.00165 -0.00615 -0.00479 1.90950 A9 1.90627 0.00117 0.00107 0.00780 0.00805 1.91432 A10 1.89743 -0.00045 -0.00189 -0.00330 -0.00558 1.89185 A11 1.94436 -0.00107 -0.00681 0.00126 -0.00621 1.93815 A12 1.85939 -0.00010 -0.00664 0.00068 -0.00564 1.85374 A13 2.09883 -0.00068 0.00676 -0.00258 0.00523 2.10406 A14 2.07646 -0.00015 -0.00637 0.00182 -0.00513 2.07133 A15 2.10332 0.00088 0.00027 0.00214 0.00180 2.10512 A16 2.10563 0.00010 0.00176 -0.00018 0.00208 2.10771 A17 2.10171 0.00068 0.00059 0.00234 0.00267 2.10438 A18 2.07555 -0.00077 -0.00233 -0.00204 -0.00463 2.07092 A19 2.10563 0.00010 0.00176 -0.00018 0.00208 2.10771 A20 2.07555 -0.00077 -0.00233 -0.00204 -0.00463 2.07092 A21 2.10171 0.00068 0.00059 0.00234 0.00267 2.10438 A22 2.09883 -0.00068 0.00676 -0.00258 0.00523 2.10406 A23 2.07646 -0.00015 -0.00637 0.00182 -0.00513 2.07133 A24 2.10332 0.00088 0.00027 0.00214 0.00180 2.10512 D1 -0.78346 0.00045 0.06637 -0.00887 0.05738 -0.72608 D2 1.31547 0.00013 0.07283 -0.01734 0.05558 1.37105 D3 -2.93596 0.00034 0.06637 -0.01554 0.05065 -2.88531 D4 1.31547 0.00013 0.07283 -0.01734 0.05558 1.37105 D5 -2.86879 -0.00019 0.07929 -0.02582 0.05378 -2.81501 D6 -0.83703 0.00002 0.07283 -0.02402 0.04885 -0.78818 D7 -2.93596 0.00034 0.06637 -0.01554 0.05065 -2.88531 D8 -0.83703 0.00002 0.07283 -0.02402 0.04885 -0.78818 D9 1.19473 0.00023 0.06638 -0.02222 0.04392 1.23864 D10 0.56516 -0.00098 -0.04809 0.00344 -0.04435 0.52082 D11 -2.67856 -0.00037 -0.03930 0.01886 -0.02026 -2.69882 D12 -1.54372 -0.00057 -0.05635 0.01354 -0.04288 -1.58660 D13 1.49575 0.00005 -0.04755 0.02895 -0.01879 1.47695 D14 2.69570 0.00046 -0.04350 0.01399 -0.02910 2.66660 D15 -0.54802 0.00107 -0.03470 0.02941 -0.00502 -0.55304 D16 0.56516 -0.00098 -0.04809 0.00344 -0.04435 0.52082 D17 -2.67856 -0.00037 -0.03930 0.01886 -0.02026 -2.69882 D18 -1.54372 -0.00057 -0.05635 0.01354 -0.04288 -1.58660 D19 1.49575 0.00005 -0.04755 0.02895 -0.01879 1.47695 D20 2.69570 0.00046 -0.04350 0.01399 -0.02910 2.66660 D21 -0.54802 0.00107 -0.03470 0.02941 -0.00502 -0.55304 D22 -0.05086 0.00028 0.00530 0.00551 0.01079 -0.04007 D23 3.06425 0.00047 0.00659 0.01079 0.01727 3.08152 D24 -3.08874 -0.00028 -0.00339 -0.01012 -0.01335 -3.10210 D25 0.02637 -0.00009 -0.00209 -0.00484 -0.00688 0.01949 D26 -0.23675 0.00007 0.01849 -0.01032 0.00795 -0.22880 D27 2.93092 -0.00014 0.01718 -0.01559 0.00149 2.93242 D28 2.93092 -0.00014 0.01718 -0.01559 0.00149 2.93242 D29 -0.18458 -0.00035 0.01587 -0.02086 -0.00496 -0.18955 D30 -0.05086 0.00028 0.00530 0.00551 0.01079 -0.04007 D31 -3.08874 -0.00028 -0.00339 -0.01012 -0.01335 -3.10210 D32 3.06425 0.00047 0.00659 0.01079 0.01727 3.08152 D33 0.02637 -0.00009 -0.00209 -0.00484 -0.00688 0.01949 Item Value Threshold Converged? Maximum Force 0.003658 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.074162 0.001800 NO RMS Displacement 0.022097 0.001200 NO Predicted change in Energy=-2.314965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247063 0.730302 -1.207364 2 6 0 -0.247063 -0.730302 -1.207364 3 6 0 0.044458 -1.425733 0.106229 4 6 0 0.090462 -0.727911 1.252527 5 6 0 -0.090462 0.727911 1.252527 6 6 0 -0.044458 1.425733 0.106229 7 1 0 -1.334808 -0.748480 -1.376167 8 1 0 0.201934 -1.271763 -2.047378 9 1 0 1.334808 0.748480 -1.376167 10 1 0 -0.201934 1.271763 -2.047378 11 1 0 0.244396 -1.234289 2.202558 12 1 0 -0.244396 1.234289 2.202558 13 1 0 -0.142329 2.508634 0.112879 14 1 0 0.142329 -2.508634 0.112879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541922 0.000000 3 C 2.532797 1.514640 0.000000 4 C 2.863909 2.482940 1.342784 0.000000 5 C 2.482940 2.863909 2.443437 1.467022 0.000000 6 C 1.514640 2.532797 2.852851 2.443437 1.342784 7 H 2.172005 1.100916 2.135075 2.990293 3.261619 8 H 2.171618 1.095628 2.164840 3.346278 3.869569 9 H 1.100916 2.172005 2.930820 3.261619 2.990293 10 H 1.095628 2.171618 3.460523 3.869569 3.346278 11 H 3.935377 3.481824 2.114526 1.087507 2.205656 12 H 3.481824 3.935377 3.399080 2.205656 1.087507 13 H 2.248807 3.499245 3.938804 3.439217 2.114820 14 H 3.499245 2.248807 1.087336 2.114820 3.439217 6 7 8 9 10 6 C 0.000000 7 H 2.930820 0.000000 8 H 3.460523 1.756680 0.000000 9 H 2.135075 3.060677 2.411496 0.000000 10 H 2.164840 2.411496 2.575390 1.756680 0.000000 11 H 3.399080 3.941721 4.250313 4.234105 4.953934 12 H 2.114526 4.234105 4.953934 3.941721 4.250313 13 H 1.087336 3.774660 4.367680 2.738126 2.490003 14 H 3.938804 2.738126 2.490003 3.774660 4.367680 11 12 13 14 11 H 0.000000 12 H 2.516504 0.000000 13 H 4.304159 2.449721 0.000000 14 H 2.449721 4.304159 5.025337 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728534 0.252229 -1.198284 2 6 0 0.728534 -0.252229 -1.198284 3 6 0 1.426012 0.034359 0.115309 4 6 0 0.728534 0.085304 1.261607 5 6 0 -0.728534 -0.085304 1.261607 6 6 0 -1.426012 -0.034359 0.115309 7 1 0 0.739007 -1.340076 -1.367087 8 1 0 1.273161 0.192921 -2.038299 9 1 0 -0.739007 1.340076 -1.367087 10 1 0 -1.273161 -0.192921 -2.038299 11 1 0 1.235989 0.235647 2.211637 12 1 0 -1.235989 -0.235647 2.211637 13 1 0 -2.509579 -0.124557 0.121959 14 1 0 2.509579 0.124557 0.121959 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542752 5.0298624 2.6679923 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4580211024 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\cyclohexadiene_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008269 Ang= 0.95 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=24192598. 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) = -233.418896506 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001883151 -0.000997940 0.001983762 2 6 0.001883151 0.000997940 0.001983762 3 6 -0.000671744 0.000247728 -0.001480918 4 6 0.000178056 0.000283225 0.000054008 5 6 -0.000178056 -0.000283225 0.000054008 6 6 0.000671744 -0.000247728 -0.001480918 7 1 -0.001456805 -0.000374101 -0.000359426 8 1 -0.000090687 -0.000652581 -0.000144139 9 1 0.001456805 0.000374101 -0.000359426 10 1 0.000090687 0.000652581 -0.000144139 11 1 0.000107880 0.000140005 0.000248361 12 1 -0.000107880 -0.000140005 0.000248361 13 1 -0.000187190 0.000408088 -0.000301648 14 1 0.000187190 -0.000408088 -0.000301648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983762 RMS 0.000831802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504379 RMS 0.000420131 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 Update second derivatives using D2CorX and points 4 5 DE= -2.31D-04 DEPred=-2.31D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.6456D+00 5.8147D-01 Trust test= 9.99D-01 RLast= 1.94D-01 DXMaxT set to 9.78D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.01468 0.01522 0.01775 0.02087 Eigenvalues --- 0.02137 0.02407 0.03986 0.04507 0.05658 Eigenvalues --- 0.06278 0.09406 0.09412 0.10241 0.12073 Eigenvalues --- 0.15807 0.15947 0.15969 0.15998 0.20553 Eigenvalues --- 0.21262 0.22000 0.29284 0.30957 0.31188 Eigenvalues --- 0.31217 0.31908 0.32757 0.33558 0.33651 Eigenvalues --- 0.33710 0.33823 0.36154 0.37738 0.53610 Eigenvalues --- 0.56111 RFO step: Lambda=-3.74877112D-05 EMin= 2.87799886D-03 Quartic linear search produced a step of 0.22745. Iteration 1 RMS(Cart)= 0.00267131 RMS(Int)= 0.00002943 Iteration 2 RMS(Cart)= 0.00000692 RMS(Int)= 0.00002876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002876 ClnCor: largest displacement from symmetrization is 2.28D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91381 -0.00022 0.00035 -0.00229 -0.00196 2.91185 R2 2.86226 -0.00145 -0.00124 -0.00283 -0.00408 2.85818 R3 2.08043 0.00150 0.00171 0.00300 0.00471 2.08514 R4 2.07044 0.00039 0.00087 0.00012 0.00099 2.07143 R5 2.86226 -0.00145 -0.00124 -0.00283 -0.00408 2.85818 R6 2.08043 0.00150 0.00171 0.00300 0.00471 2.08514 R7 2.07044 0.00039 0.00087 0.00012 0.00099 2.07143 R8 2.53749 0.00047 0.00015 0.00050 0.00066 2.53816 R9 2.05477 0.00042 0.00044 0.00053 0.00097 2.05573 R10 2.77227 -0.00002 -0.00054 0.00030 -0.00022 2.77205 R11 2.05509 0.00017 0.00014 0.00032 0.00046 2.05555 R12 2.53749 0.00047 0.00015 0.00050 0.00066 2.53816 R13 2.05509 0.00017 0.00014 0.00032 0.00046 2.05555 R14 2.05477 0.00042 0.00044 0.00053 0.00097 2.05573 A1 1.95330 0.00032 0.00297 -0.00146 0.00140 1.95470 A2 1.90950 0.00011 -0.00109 0.00311 0.00205 1.91155 A3 1.91432 0.00030 0.00183 0.00101 0.00288 1.91721 A4 1.89185 -0.00010 -0.00127 0.00160 0.00036 1.89220 A5 1.93815 -0.00050 -0.00141 -0.00217 -0.00357 1.93458 A6 1.85374 -0.00016 -0.00128 -0.00202 -0.00333 1.85042 A7 1.95330 0.00032 0.00297 -0.00146 0.00140 1.95470 A8 1.90950 0.00011 -0.00109 0.00311 0.00205 1.91155 A9 1.91432 0.00030 0.00183 0.00101 0.00288 1.91721 A10 1.89185 -0.00010 -0.00127 0.00160 0.00036 1.89220 A11 1.93815 -0.00050 -0.00141 -0.00217 -0.00357 1.93458 A12 1.85374 -0.00016 -0.00128 -0.00202 -0.00333 1.85042 A13 2.10406 -0.00027 0.00119 -0.00198 -0.00088 2.10318 A14 2.07133 -0.00015 -0.00117 0.00004 -0.00113 2.07020 A15 2.10512 0.00043 0.00041 0.00210 0.00251 2.10763 A16 2.10771 -0.00006 0.00047 -0.00077 -0.00032 2.10739 A17 2.10438 0.00027 0.00061 0.00134 0.00196 2.10634 A18 2.07092 -0.00021 -0.00105 -0.00061 -0.00165 2.06927 A19 2.10771 -0.00006 0.00047 -0.00077 -0.00032 2.10739 A20 2.07092 -0.00021 -0.00105 -0.00061 -0.00165 2.06927 A21 2.10438 0.00027 0.00061 0.00134 0.00196 2.10634 A22 2.10406 -0.00027 0.00119 -0.00198 -0.00088 2.10318 A23 2.07133 -0.00015 -0.00117 0.00004 -0.00113 2.07020 A24 2.10512 0.00043 0.00041 0.00210 0.00251 2.10763 D1 -0.72608 -0.00028 0.01305 -0.01248 0.00059 -0.72549 D2 1.37105 -0.00013 0.01264 -0.00933 0.00331 1.37436 D3 -2.88531 -0.00009 0.01152 -0.00941 0.00212 -2.88320 D4 1.37105 -0.00013 0.01264 -0.00933 0.00331 1.37436 D5 -2.81501 0.00003 0.01223 -0.00618 0.00603 -2.80898 D6 -0.78818 0.00006 0.01111 -0.00626 0.00484 -0.78335 D7 -2.88531 -0.00009 0.01152 -0.00941 0.00212 -2.88320 D8 -0.78818 0.00006 0.01111 -0.00626 0.00484 -0.78335 D9 1.23864 0.00010 0.00999 -0.00634 0.00364 1.24229 D10 0.52082 -0.00006 -0.01009 0.00709 -0.00301 0.51780 D11 -2.69882 0.00008 -0.00461 0.00939 0.00476 -2.69406 D12 -1.58660 -0.00033 -0.00975 0.00306 -0.00668 -1.59328 D13 1.47695 -0.00019 -0.00427 0.00536 0.00109 1.47804 D14 2.66660 0.00021 -0.00662 0.00577 -0.00088 2.66572 D15 -0.55304 0.00034 -0.00114 0.00807 0.00690 -0.54614 D16 0.52082 -0.00006 -0.01009 0.00709 -0.00301 0.51780 D17 -2.69882 0.00008 -0.00461 0.00939 0.00476 -2.69406 D18 -1.58660 -0.00033 -0.00975 0.00306 -0.00668 -1.59328 D19 1.47695 -0.00019 -0.00427 0.00536 0.00109 1.47804 D20 2.66660 0.00021 -0.00662 0.00577 -0.00088 2.66572 D21 -0.55304 0.00034 -0.00114 0.00807 0.00690 -0.54614 D22 -0.04007 0.00008 0.00246 0.00298 0.00544 -0.03463 D23 3.08152 0.00006 0.00393 0.00038 0.00432 3.08584 D24 -3.10210 -0.00003 -0.00304 0.00073 -0.00234 -3.10444 D25 0.01949 -0.00005 -0.00157 -0.00187 -0.00345 0.01604 D26 -0.22880 -0.00011 0.00181 -0.00854 -0.00672 -0.23553 D27 2.93242 -0.00009 0.00034 -0.00602 -0.00568 2.92674 D28 2.93242 -0.00009 0.00034 -0.00602 -0.00568 2.92674 D29 -0.18955 -0.00007 -0.00113 -0.00349 -0.00463 -0.19417 D30 -0.04007 0.00008 0.00246 0.00298 0.00544 -0.03463 D31 -3.10210 -0.00003 -0.00304 0.00073 -0.00234 -3.10444 D32 3.08152 0.00006 0.00393 0.00038 0.00432 3.08584 D33 0.01949 -0.00005 -0.00157 -0.00187 -0.00345 0.01604 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.006895 0.001800 NO RMS Displacement 0.002674 0.001200 NO Predicted change in Energy=-2.659685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247434 0.729627 -1.205390 2 6 0 -0.247434 -0.729627 -1.205390 3 6 0 0.041898 -1.425927 0.105737 4 6 0 0.091147 -0.727767 1.252105 5 6 0 -0.091147 0.727767 1.252105 6 6 0 -0.041898 1.425927 0.105737 7 1 0 -1.337150 -0.749462 -1.377549 8 1 0 0.201282 -1.274786 -2.043844 9 1 0 1.337150 0.749462 -1.377549 10 1 0 -0.201282 1.274786 -2.043844 11 1 0 0.247664 -1.232261 2.202994 12 1 0 -0.247664 1.232261 2.202994 13 1 0 -0.142728 2.509085 0.109231 14 1 0 0.142728 -2.509085 0.109231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540883 0.000000 3 C 2.531346 1.512481 0.000000 4 C 2.861417 2.480710 1.343135 0.000000 5 C 2.480710 2.861417 2.443411 1.466905 0.000000 6 C 1.512481 2.531346 2.853084 2.443411 1.343135 7 H 2.174454 1.103410 2.135302 2.992588 3.263405 8 H 2.173202 1.096152 2.160774 3.342849 3.867688 9 H 1.103410 2.174454 2.934302 3.263405 2.992588 10 H 1.096152 2.173202 3.460301 3.867688 3.342849 11 H 3.932695 3.480639 2.116207 1.087751 2.204697 12 H 3.480639 3.932695 3.398278 2.204697 1.087751 13 H 2.246535 3.496920 3.939341 3.440649 2.117054 14 H 3.496920 2.246535 1.087846 2.117054 3.440649 6 7 8 9 10 6 C 0.000000 7 H 2.934302 0.000000 8 H 3.460301 1.756897 0.000000 9 H 2.135302 3.065722 2.414897 0.000000 10 H 2.160774 2.414897 2.581157 1.756897 0.000000 11 H 3.398278 3.945252 4.247304 4.234913 4.952016 12 H 2.116207 4.234913 4.952016 3.945252 4.247304 13 H 1.087846 3.775617 4.367121 2.738032 2.482469 14 H 3.939341 2.738032 2.482469 3.775617 4.367121 11 12 13 14 11 H 0.000000 12 H 2.513805 0.000000 13 H 4.305103 2.454615 0.000000 14 H 2.454615 4.305103 5.026281 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728257 0.251440 -1.196551 2 6 0 0.728257 -0.251440 -1.196551 3 6 0 1.426135 0.034061 0.114576 4 6 0 0.728257 0.087146 1.260944 5 6 0 -0.728257 -0.087146 1.260944 6 6 0 -1.426135 -0.034061 0.114576 7 1 0 0.742103 -1.341248 -1.368710 8 1 0 1.275873 0.194273 -2.035005 9 1 0 -0.742103 1.341248 -1.368710 10 1 0 -1.275873 -0.194273 -2.035005 11 1 0 1.233603 0.240889 2.211833 12 1 0 -1.233603 -0.240889 2.211833 13 1 0 -2.509831 -0.128937 0.118069 14 1 0 2.509831 0.128937 0.118069 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0535082 5.0372325 2.6702789 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5070517912 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.95D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\cyclohexadiene_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000504 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418927714 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000196024 -0.000330532 0.000415218 2 6 0.000196024 0.000330532 0.000415218 3 6 -0.000016887 -0.000006046 -0.000282932 4 6 -0.000000224 -0.000126610 0.000051415 5 6 0.000000224 0.000126610 0.000051415 6 6 0.000016887 0.000006046 -0.000282932 7 1 -0.000074885 -0.000076963 -0.000042279 8 1 -0.000085203 -0.000143566 -0.000116492 9 1 0.000074885 0.000076963 -0.000042279 10 1 0.000085203 0.000143566 -0.000116492 11 1 0.000044407 0.000039758 0.000018428 12 1 -0.000044407 -0.000039758 0.000018428 13 1 -0.000034181 0.000050726 -0.000043358 14 1 0.000034181 -0.000050726 -0.000043358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415218 RMS 0.000151721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222435 RMS 0.000068103 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 4 5 6 DE= -3.12D-05 DEPred=-2.66D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 1.6456D+00 8.6711D-02 Trust test= 1.17D+00 RLast= 2.89D-02 DXMaxT set to 9.78D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.01467 0.01495 0.01775 0.02089 Eigenvalues --- 0.02135 0.02408 0.03973 0.04491 0.05640 Eigenvalues --- 0.06057 0.09339 0.09440 0.09881 0.12090 Eigenvalues --- 0.15645 0.15957 0.15975 0.15998 0.20556 Eigenvalues --- 0.21106 0.21999 0.28485 0.30957 0.31217 Eigenvalues --- 0.31559 0.32048 0.32755 0.33425 0.33651 Eigenvalues --- 0.33710 0.33814 0.35268 0.37755 0.53607 Eigenvalues --- 0.55871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.57136731D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15535 -0.15535 Iteration 1 RMS(Cart)= 0.00442166 RMS(Int)= 0.00000966 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 ClnCor: largest displacement from symmetrization is 3.49D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91185 -0.00012 -0.00031 -0.00104 -0.00135 2.91050 R2 2.85818 -0.00022 -0.00063 -0.00006 -0.00069 2.85748 R3 2.08514 0.00009 0.00073 -0.00024 0.00049 2.08563 R4 2.07143 0.00012 0.00015 0.00030 0.00045 2.07188 R5 2.85818 -0.00022 -0.00063 -0.00006 -0.00069 2.85748 R6 2.08514 0.00009 0.00073 -0.00024 0.00049 2.08563 R7 2.07143 0.00012 0.00015 0.00030 0.00045 2.07188 R8 2.53816 0.00009 0.00010 0.00025 0.00036 2.53852 R9 2.05573 0.00005 0.00015 -0.00001 0.00014 2.05587 R10 2.77205 0.00015 -0.00003 0.00040 0.00037 2.77242 R11 2.05555 0.00000 0.00007 -0.00004 0.00004 2.05559 R12 2.53816 0.00009 0.00010 0.00025 0.00036 2.53852 R13 2.05555 0.00000 0.00007 -0.00004 0.00004 2.05559 R14 2.05573 0.00005 0.00015 -0.00001 0.00014 2.05587 A1 1.95470 0.00007 0.00022 -0.00122 -0.00101 1.95369 A2 1.91155 0.00002 0.00032 -0.00053 -0.00022 1.91133 A3 1.91721 0.00006 0.00045 0.00101 0.00146 1.91867 A4 1.89220 -0.00001 0.00006 0.00004 0.00010 1.89230 A5 1.93458 -0.00009 -0.00056 0.00093 0.00038 1.93495 A6 1.85042 -0.00006 -0.00052 -0.00020 -0.00071 1.84970 A7 1.95470 0.00007 0.00022 -0.00122 -0.00101 1.95369 A8 1.91155 0.00002 0.00032 -0.00053 -0.00022 1.91133 A9 1.91721 0.00006 0.00045 0.00101 0.00146 1.91867 A10 1.89220 -0.00001 0.00006 0.00004 0.00010 1.89230 A11 1.93458 -0.00009 -0.00056 0.00093 0.00038 1.93495 A12 1.85042 -0.00006 -0.00052 -0.00020 -0.00071 1.84970 A13 2.10318 -0.00005 -0.00014 -0.00111 -0.00125 2.10193 A14 2.07020 -0.00001 -0.00018 0.00081 0.00063 2.07083 A15 2.10763 0.00007 0.00039 0.00029 0.00068 2.10832 A16 2.10739 -0.00003 -0.00005 -0.00028 -0.00034 2.10705 A17 2.10634 0.00006 0.00030 0.00030 0.00060 2.10694 A18 2.06927 -0.00003 -0.00026 0.00000 -0.00026 2.06901 A19 2.10739 -0.00003 -0.00005 -0.00028 -0.00034 2.10705 A20 2.06927 -0.00003 -0.00026 0.00000 -0.00026 2.06901 A21 2.10634 0.00006 0.00030 0.00030 0.00060 2.10694 A22 2.10318 -0.00005 -0.00014 -0.00111 -0.00125 2.10193 A23 2.07020 -0.00001 -0.00018 0.00081 0.00063 2.07083 A24 2.10763 0.00007 0.00039 0.00029 0.00068 2.10832 D1 -0.72549 -0.00009 0.00009 -0.00784 -0.00775 -0.73325 D2 1.37436 -0.00004 0.00051 -0.00895 -0.00843 1.36593 D3 -2.88320 -0.00007 0.00033 -0.00891 -0.00858 -2.89178 D4 1.37436 -0.00004 0.00051 -0.00895 -0.00843 1.36593 D5 -2.80898 0.00002 0.00094 -0.01005 -0.00911 -2.81809 D6 -0.78335 -0.00001 0.00075 -0.01001 -0.00926 -0.79261 D7 -2.88320 -0.00007 0.00033 -0.00891 -0.00858 -2.89178 D8 -0.78335 -0.00001 0.00075 -0.01001 -0.00926 -0.79261 D9 1.24229 -0.00005 0.00057 -0.00998 -0.00941 1.23287 D10 0.51780 0.00001 -0.00047 0.00535 0.00488 0.52268 D11 -2.69406 0.00002 0.00074 0.00528 0.00602 -2.68804 D12 -1.59328 -0.00005 -0.00104 0.00676 0.00572 -1.58755 D13 1.47804 -0.00005 0.00017 0.00669 0.00686 1.48491 D14 2.66572 0.00007 -0.00014 0.00646 0.00632 2.67204 D15 -0.54614 0.00008 0.00107 0.00639 0.00746 -0.53869 D16 0.51780 0.00001 -0.00047 0.00535 0.00488 0.52268 D17 -2.69406 0.00002 0.00074 0.00528 0.00602 -2.68804 D18 -1.59328 -0.00005 -0.00104 0.00676 0.00572 -1.58755 D19 1.47804 -0.00005 0.00017 0.00669 0.00686 1.48491 D20 2.66572 0.00007 -0.00014 0.00646 0.00632 2.67204 D21 -0.54614 0.00008 0.00107 0.00639 0.00746 -0.53869 D22 -0.03463 0.00001 0.00084 -0.00013 0.00071 -0.03392 D23 3.08584 0.00002 0.00067 0.00057 0.00124 3.08708 D24 -3.10444 0.00001 -0.00036 -0.00008 -0.00045 -3.10488 D25 0.01604 0.00001 -0.00054 0.00062 0.00008 0.01612 D26 -0.23553 -0.00002 -0.00104 -0.00271 -0.00376 -0.23928 D27 2.92674 -0.00002 -0.00088 -0.00340 -0.00428 2.92246 D28 2.92674 -0.00002 -0.00088 -0.00340 -0.00428 2.92246 D29 -0.19417 -0.00003 -0.00072 -0.00409 -0.00481 -0.19898 D30 -0.03463 0.00001 0.00084 -0.00013 0.00071 -0.03392 D31 -3.10444 0.00001 -0.00036 -0.00008 -0.00045 -3.10488 D32 3.08584 0.00002 0.00067 0.00057 0.00124 3.08708 D33 0.01604 0.00001 -0.00054 0.00062 0.00008 0.01612 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.015241 0.001800 NO RMS Displacement 0.004424 0.001200 NO Predicted change in Energy=-2.904227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249464 0.728559 -1.204575 2 6 0 -0.249464 -0.728559 -1.204575 3 6 0 0.043207 -1.425904 0.104831 4 6 0 0.092953 -0.727636 1.251334 5 6 0 -0.092953 0.727636 1.251334 6 6 0 -0.043207 1.425904 0.104831 7 1 0 -1.340224 -0.744703 -1.372112 8 1 0 0.193216 -1.275197 -2.045583 9 1 0 1.340224 0.744703 -1.372112 10 1 0 -0.193216 1.275197 -2.045583 11 1 0 0.252966 -1.231217 2.202146 12 1 0 -0.252966 1.231217 2.202146 13 1 0 -0.147016 2.508856 0.107243 14 1 0 0.147016 -2.508856 0.107243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540169 0.000000 3 C 2.529584 1.512115 0.000000 4 C 2.859456 2.479665 1.343324 0.000000 5 C 2.479665 2.859456 2.443510 1.467099 0.000000 6 C 1.512115 2.529584 2.853117 2.443510 1.343324 7 H 2.173862 1.103670 2.135247 2.989441 3.256676 8 H 2.173820 1.096391 2.160902 3.343581 3.868190 9 H 1.103670 2.173862 2.928335 3.256676 2.989441 10 H 1.096391 2.173820 3.460653 3.868190 3.343581 11 H 3.930202 3.480065 2.116750 1.087769 2.204725 12 H 3.480065 3.930202 3.398049 2.204725 1.087769 13 H 2.246669 3.494599 3.939356 3.441136 2.117690 14 H 3.494599 2.246669 1.087919 2.117690 3.441136 6 7 8 9 10 6 C 0.000000 7 H 2.928335 0.000000 8 H 3.460653 1.756823 0.000000 9 H 2.135247 3.066453 2.418509 0.000000 10 H 2.160902 2.418509 2.579503 1.756823 0.000000 11 H 3.398049 3.943384 4.248377 4.226312 4.952211 12 H 2.116750 4.226312 4.952211 3.943384 4.248377 13 H 1.087919 3.768008 4.366861 2.740914 2.481675 14 H 3.939356 2.740914 2.481675 3.768008 4.366861 11 12 13 14 11 H 0.000000 12 H 2.513871 0.000000 13 H 4.305433 2.456055 0.000000 14 H 2.456055 4.305433 5.026320 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727884 0.251426 -1.195540 2 6 0 0.727884 -0.251426 -1.195540 3 6 0 1.426015 0.039365 0.113866 4 6 0 0.727884 0.090992 1.260369 5 6 0 -0.727884 -0.090992 1.260369 6 6 0 -1.426015 -0.039365 0.113866 7 1 0 0.741089 -1.342226 -1.363077 8 1 0 1.275713 0.189780 -2.036548 9 1 0 -0.741089 1.342226 -1.363077 10 1 0 -1.275713 -0.189780 -2.036548 11 1 0 1.231894 0.249648 2.211181 12 1 0 -1.231894 -0.249648 2.211181 13 1 0 -2.509243 -0.140255 0.116278 14 1 0 2.509243 0.140255 0.116278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540304 5.0405728 2.6729200 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5457225900 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.99D-04 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\cyclohexadiene_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001518 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418931837 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000077619 -0.000084271 0.000016506 2 6 -0.000077619 0.000084271 0.000016506 3 6 0.000064336 0.000013282 0.000011949 4 6 0.000018473 -0.000105707 -0.000016790 5 6 -0.000018473 0.000105707 -0.000016790 6 6 -0.000064336 -0.000013282 0.000011949 7 1 0.000023647 -0.000048068 -0.000017291 8 1 -0.000029076 0.000013065 0.000012329 9 1 -0.000023647 0.000048068 -0.000017291 10 1 0.000029076 -0.000013065 0.000012329 11 1 0.000001097 0.000006519 -0.000005937 12 1 -0.000001097 -0.000006519 -0.000005937 13 1 -0.000001805 -0.000014258 -0.000000765 14 1 0.000001805 0.000014258 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105707 RMS 0.000040401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069294 RMS 0.000018004 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 4 5 6 7 DE= -4.12D-06 DEPred=-2.90D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 1.6456D+00 1.0649D-01 Trust test= 1.42D+00 RLast= 3.55D-02 DXMaxT set to 9.78D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00262 0.01468 0.01530 0.01776 0.02085 Eigenvalues --- 0.02135 0.02408 0.03976 0.04564 0.05640 Eigenvalues --- 0.05684 0.09434 0.09456 0.09600 0.12084 Eigenvalues --- 0.15660 0.15958 0.15978 0.15998 0.20529 Eigenvalues --- 0.21328 0.21999 0.28484 0.30957 0.31217 Eigenvalues --- 0.31754 0.32021 0.32752 0.33406 0.33651 Eigenvalues --- 0.33710 0.33809 0.35887 0.37769 0.53600 Eigenvalues --- 0.56409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.90367268D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19307 -0.21669 0.02362 Iteration 1 RMS(Cart)= 0.00098754 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000063 ClnCor: largest displacement from symmetrization is 2.13D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91050 -0.00003 -0.00021 -0.00008 -0.00030 2.91020 R2 2.85748 0.00000 -0.00004 0.00001 -0.00003 2.85745 R3 2.08563 -0.00002 -0.00002 0.00001 -0.00001 2.08563 R4 2.07188 -0.00003 0.00006 -0.00013 -0.00007 2.07181 R5 2.85748 0.00000 -0.00004 0.00001 -0.00003 2.85745 R6 2.08563 -0.00002 -0.00002 0.00001 -0.00001 2.08563 R7 2.07188 -0.00003 0.00006 -0.00013 -0.00007 2.07181 R8 2.53852 -0.00004 0.00005 -0.00007 -0.00002 2.53850 R9 2.05587 -0.00001 0.00000 -0.00004 -0.00004 2.05583 R10 2.77242 0.00007 0.00008 0.00015 0.00023 2.77264 R11 2.05559 -0.00001 0.00000 -0.00001 -0.00002 2.05557 R12 2.53852 -0.00004 0.00005 -0.00007 -0.00002 2.53850 R13 2.05559 -0.00001 0.00000 -0.00001 -0.00002 2.05557 R14 2.05587 -0.00001 0.00000 -0.00004 -0.00004 2.05583 A1 1.95369 -0.00001 -0.00023 -0.00018 -0.00041 1.95327 A2 1.91133 0.00004 -0.00009 0.00048 0.00039 1.91173 A3 1.91867 0.00000 0.00021 -0.00013 0.00008 1.91875 A4 1.89230 0.00000 0.00001 0.00015 0.00016 1.89246 A5 1.93495 0.00000 0.00016 -0.00012 0.00004 1.93499 A6 1.84970 -0.00002 -0.00006 -0.00018 -0.00024 1.84946 A7 1.95369 -0.00001 -0.00023 -0.00018 -0.00041 1.95327 A8 1.91133 0.00004 -0.00009 0.00048 0.00039 1.91173 A9 1.91867 0.00000 0.00021 -0.00013 0.00008 1.91875 A10 1.89230 0.00000 0.00001 0.00015 0.00016 1.89246 A11 1.93495 0.00000 0.00016 -0.00012 0.00004 1.93499 A12 1.84970 -0.00002 -0.00006 -0.00018 -0.00024 1.84946 A13 2.10193 0.00001 -0.00022 -0.00002 -0.00024 2.10169 A14 2.07083 -0.00001 0.00015 -0.00001 0.00014 2.07097 A15 2.10832 0.00000 0.00007 0.00000 0.00007 2.10839 A16 2.10705 -0.00001 -0.00006 -0.00008 -0.00013 2.10692 A17 2.10694 0.00001 0.00007 0.00004 0.00011 2.10706 A18 2.06901 0.00001 -0.00001 0.00003 0.00002 2.06903 A19 2.10705 -0.00001 -0.00006 -0.00008 -0.00013 2.10692 A20 2.06901 0.00001 -0.00001 0.00003 0.00002 2.06903 A21 2.10694 0.00001 0.00007 0.00004 0.00011 2.10706 A22 2.10193 0.00001 -0.00022 -0.00002 -0.00024 2.10169 A23 2.07083 -0.00001 0.00015 -0.00001 0.00014 2.07097 A24 2.10832 0.00000 0.00007 0.00000 0.00007 2.10839 D1 -0.73325 -0.00003 -0.00151 -0.00082 -0.00233 -0.73557 D2 1.36593 -0.00001 -0.00171 -0.00042 -0.00213 1.36380 D3 -2.89178 -0.00002 -0.00171 -0.00044 -0.00215 -2.89393 D4 1.36593 -0.00001 -0.00171 -0.00042 -0.00213 1.36380 D5 -2.81809 0.00001 -0.00190 -0.00003 -0.00193 -2.82002 D6 -0.79261 0.00000 -0.00190 -0.00005 -0.00195 -0.79456 D7 -2.89178 -0.00002 -0.00171 -0.00044 -0.00215 -2.89393 D8 -0.79261 0.00000 -0.00190 -0.00005 -0.00195 -0.79456 D9 1.23287 -0.00001 -0.00190 -0.00007 -0.00197 1.23090 D10 0.52268 0.00003 0.00101 0.00063 0.00164 0.52433 D11 -2.68804 0.00002 0.00105 0.00018 0.00123 -2.68681 D12 -1.58755 -0.00002 0.00126 0.00004 0.00130 -1.58625 D13 1.48491 -0.00003 0.00130 -0.00041 0.00089 1.48580 D14 2.67204 0.00001 0.00124 0.00024 0.00148 2.67352 D15 -0.53869 0.00000 0.00128 -0.00021 0.00107 -0.53762 D16 0.52268 0.00003 0.00101 0.00063 0.00164 0.52433 D17 -2.68804 0.00002 0.00105 0.00018 0.00123 -2.68681 D18 -1.58755 -0.00002 0.00126 0.00004 0.00130 -1.58625 D19 1.48491 -0.00003 0.00130 -0.00041 0.00089 1.48580 D20 2.67204 0.00001 0.00124 0.00024 0.00148 2.67352 D21 -0.53869 0.00000 0.00128 -0.00021 0.00107 -0.53762 D22 -0.03392 0.00000 0.00001 -0.00013 -0.00013 -0.03405 D23 3.08708 -0.00001 0.00014 -0.00038 -0.00024 3.08684 D24 -3.10488 0.00001 -0.00003 0.00033 0.00029 -3.10459 D25 0.01612 0.00000 0.00010 0.00008 0.00018 0.01630 D26 -0.23928 -0.00001 -0.00057 -0.00014 -0.00071 -0.23999 D27 2.92246 0.00000 -0.00069 0.00010 -0.00060 2.92186 D28 2.92246 0.00000 -0.00069 0.00010 -0.00060 2.92186 D29 -0.19898 0.00000 -0.00082 0.00033 -0.00049 -0.19947 D30 -0.03392 0.00000 0.00001 -0.00013 -0.00013 -0.03405 D31 -3.10488 0.00001 -0.00003 0.00033 0.00029 -3.10459 D32 3.08708 -0.00001 0.00014 -0.00038 -0.00024 3.08684 D33 0.01612 0.00000 0.00010 0.00008 0.00018 0.01630 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003627 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy=-1.789458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250068 0.728268 -1.204405 2 6 0 -0.250068 -0.728268 -1.204405 3 6 0 0.043706 -1.425831 0.104622 4 6 0 0.093432 -0.727636 1.251159 5 6 0 -0.093432 0.727636 1.251159 6 6 0 -0.043706 1.425831 0.104622 7 1 0 -1.340987 -0.743850 -1.370925 8 1 0 0.191297 -1.275076 -2.045945 9 1 0 1.340987 0.743850 -1.370925 10 1 0 -0.191297 1.275076 -2.045945 11 1 0 0.254001 -1.231096 2.201930 12 1 0 -0.254001 1.231096 2.201930 13 1 0 -0.147917 2.508724 0.106849 14 1 0 0.147917 -2.508724 0.106849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540011 0.000000 3 C 2.529086 1.512100 0.000000 4 C 2.859019 2.479473 1.343316 0.000000 5 C 2.479473 2.859019 2.443517 1.467220 0.000000 6 C 1.512100 2.529086 2.853001 2.443517 1.343316 7 H 2.174010 1.103665 2.135348 2.988837 3.255302 8 H 2.173714 1.096353 2.160890 3.343675 3.868180 9 H 1.103665 2.174010 2.927062 3.255302 2.988837 10 H 1.096353 2.173714 3.460500 3.868180 3.343675 11 H 3.929662 3.479948 2.116801 1.087759 2.204837 12 H 3.479948 3.929662 3.398028 2.204837 1.087759 13 H 2.246731 3.493986 3.939219 3.441180 2.117709 14 H 3.493986 2.246731 1.087898 2.117709 3.441180 6 7 8 9 10 6 C 0.000000 7 H 2.927062 0.000000 8 H 3.460500 1.756630 0.000000 9 H 2.135348 3.066960 2.419401 0.000000 10 H 2.160890 2.419401 2.578692 1.756630 0.000000 11 H 3.398028 3.942929 4.248565 4.224600 4.952134 12 H 2.116801 4.224600 4.952134 3.942929 4.248565 13 H 1.087898 3.766494 4.366546 2.741428 2.481590 14 H 3.939219 2.741428 2.481590 3.766494 4.366546 11 12 13 14 11 H 0.000000 12 H 2.514052 0.000000 13 H 4.305480 2.456207 0.000000 14 H 2.456207 4.305480 5.026162 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727807 0.251408 -1.195321 2 6 0 0.727807 -0.251408 -1.195321 3 6 0 1.425909 0.041082 0.113705 4 6 0 0.727807 0.092092 1.260243 5 6 0 -0.727807 -0.092092 1.260243 6 6 0 -1.425909 -0.041082 0.113705 7 1 0 0.741381 -1.342354 -1.361842 8 1 0 1.275426 0.188950 -2.036861 9 1 0 -0.741381 1.342354 -1.361842 10 1 0 -1.275426 -0.188950 -2.036861 11 1 0 1.231562 0.251734 2.211014 12 1 0 -1.231562 -0.251734 2.211014 13 1 0 -2.508992 -0.143299 0.115932 14 1 0 2.508992 0.143299 0.115932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543146 5.0411581 2.6735959 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5556273549 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\cyclohexadiene_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000472 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418932262 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000001334 -0.000013584 -0.000013935 2 6 0.000001334 0.000013584 -0.000013935 3 6 0.000009772 -0.000000383 0.000015772 4 6 0.000004027 -0.000021324 -0.000001328 5 6 -0.000004027 0.000021324 -0.000001328 6 6 -0.000009772 0.000000383 0.000015772 7 1 0.000017810 -0.000004057 0.000002294 8 1 0.000004560 0.000000039 -0.000002547 9 1 -0.000017810 0.000004057 0.000002294 10 1 -0.000004560 -0.000000039 -0.000002547 11 1 0.000006163 0.000003430 -0.000001685 12 1 -0.000006163 -0.000003430 -0.000001685 13 1 -0.000011548 -0.000001993 0.000001430 14 1 0.000011548 0.000001993 0.000001430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021324 RMS 0.000009144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014639 RMS 0.000004470 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -4.25D-07 DEPred=-1.79D-07 R= 2.37D+00 Trust test= 2.37D+00 RLast= 7.88D-03 DXMaxT set to 9.78D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.01468 0.01503 0.01776 0.02084 Eigenvalues --- 0.02137 0.02408 0.03977 0.04672 0.05640 Eigenvalues --- 0.05721 0.09418 0.09432 0.09729 0.12081 Eigenvalues --- 0.15632 0.15958 0.15990 0.15998 0.20520 Eigenvalues --- 0.21224 0.21999 0.28338 0.30957 0.31217 Eigenvalues --- 0.31773 0.32040 0.32751 0.33602 0.33651 Eigenvalues --- 0.33710 0.33827 0.35470 0.37244 0.53597 Eigenvalues --- 0.55976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96988 0.04518 -0.02353 0.00847 Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.93D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91020 -0.00001 0.00001 -0.00005 -0.00004 2.91016 R2 2.85745 0.00001 0.00002 0.00002 0.00004 2.85750 R3 2.08563 -0.00001 -0.00003 -0.00001 -0.00004 2.08558 R4 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R5 2.85745 0.00001 0.00002 0.00002 0.00004 2.85750 R6 2.08563 -0.00001 -0.00003 -0.00001 -0.00004 2.08558 R7 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R8 2.53850 -0.00001 0.00000 -0.00001 -0.00001 2.53849 R9 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 R10 2.77264 0.00001 0.00000 0.00004 0.00004 2.77268 R11 2.05557 0.00000 0.00000 0.00000 -0.00001 2.05556 R12 2.53850 -0.00001 0.00000 -0.00001 -0.00001 2.53849 R13 2.05557 0.00000 0.00000 0.00000 -0.00001 2.05556 R14 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 A1 1.95327 0.00000 -0.00001 0.00002 0.00000 1.95327 A2 1.91173 0.00000 -0.00003 0.00000 -0.00003 1.91170 A3 1.91875 0.00000 0.00000 0.00002 0.00002 1.91877 A4 1.89246 0.00000 -0.00001 -0.00001 -0.00001 1.89244 A5 1.93499 0.00000 0.00003 -0.00001 0.00002 1.93502 A6 1.84946 0.00000 0.00002 -0.00003 0.00000 1.84946 A7 1.95327 0.00000 -0.00001 0.00002 0.00000 1.95327 A8 1.91173 0.00000 -0.00003 0.00000 -0.00003 1.91170 A9 1.91875 0.00000 0.00000 0.00002 0.00002 1.91877 A10 1.89246 0.00000 -0.00001 -0.00001 -0.00001 1.89244 A11 1.93499 0.00000 0.00003 -0.00001 0.00002 1.93502 A12 1.84946 0.00000 0.00002 -0.00003 0.00000 1.84946 A13 2.10169 0.00000 0.00000 0.00001 0.00001 2.10170 A14 2.07097 0.00000 0.00001 -0.00001 0.00000 2.07098 A15 2.10839 0.00000 -0.00001 0.00000 -0.00001 2.10838 A16 2.10692 0.00000 0.00000 -0.00001 -0.00001 2.10692 A17 2.10706 0.00000 -0.00001 0.00002 0.00001 2.10706 A18 2.06903 0.00000 0.00001 -0.00001 0.00000 2.06903 A19 2.10692 0.00000 0.00000 -0.00001 -0.00001 2.10692 A20 2.06903 0.00000 0.00001 -0.00001 0.00000 2.06903 A21 2.10706 0.00000 -0.00001 0.00002 0.00001 2.10706 A22 2.10169 0.00000 0.00000 0.00001 0.00001 2.10170 A23 2.07097 0.00000 0.00001 -0.00001 0.00000 2.07098 A24 2.10839 0.00000 -0.00001 0.00000 -0.00001 2.10838 D1 -0.73557 0.00000 -0.00005 0.00006 0.00001 -0.73557 D2 1.36380 0.00000 -0.00009 0.00006 -0.00003 1.36376 D3 -2.89393 0.00000 -0.00008 0.00004 -0.00004 -2.89397 D4 1.36380 0.00000 -0.00009 0.00006 -0.00003 1.36376 D5 -2.82002 0.00000 -0.00013 0.00006 -0.00007 -2.82009 D6 -0.79456 0.00000 -0.00012 0.00005 -0.00008 -0.79464 D7 -2.89393 0.00000 -0.00008 0.00004 -0.00004 -2.89397 D8 -0.79456 0.00000 -0.00012 0.00005 -0.00008 -0.79464 D9 1.23090 0.00000 -0.00011 0.00003 -0.00008 1.23082 D10 0.52433 0.00000 0.00005 -0.00004 0.00001 0.52433 D11 -2.68681 0.00000 0.00001 -0.00004 -0.00003 -2.68684 D12 -1.58625 0.00000 0.00010 -0.00005 0.00005 -1.58619 D13 1.48580 0.00000 0.00007 -0.00005 0.00002 1.48582 D14 2.67352 0.00000 0.00006 -0.00001 0.00005 2.67357 D15 -0.53762 0.00000 0.00002 0.00000 0.00002 -0.53760 D16 0.52433 0.00000 0.00005 -0.00004 0.00001 0.52433 D17 -2.68681 0.00000 0.00001 -0.00004 -0.00003 -2.68684 D18 -1.58625 0.00000 0.00010 -0.00005 0.00005 -1.58619 D19 1.48580 0.00000 0.00007 -0.00005 0.00002 1.48582 D20 2.67352 0.00000 0.00006 -0.00001 0.00005 2.67357 D21 -0.53762 0.00000 0.00002 0.00000 0.00002 -0.53760 D22 -0.03405 0.00000 -0.00003 0.00001 -0.00002 -0.03407 D23 3.08684 0.00000 -0.00001 0.00001 0.00000 3.08684 D24 -3.10459 0.00000 0.00000 0.00001 0.00001 -3.10457 D25 0.01630 0.00000 0.00002 0.00001 0.00003 0.01633 D26 -0.23999 0.00000 0.00002 0.00001 0.00003 -0.23996 D27 2.92186 0.00000 0.00000 0.00001 0.00002 2.92188 D28 2.92186 0.00000 0.00000 0.00001 0.00002 2.92188 D29 -0.19947 0.00000 -0.00002 0.00002 0.00000 -0.19947 D30 -0.03405 0.00000 -0.00003 0.00001 -0.00002 -0.03407 D31 -3.10459 0.00000 0.00000 0.00001 0.00001 -3.10457 D32 3.08684 0.00000 -0.00001 0.00001 0.00000 3.08684 D33 0.01630 0.00000 0.00002 0.00001 0.00003 0.01633 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-2.416417D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5121 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1037 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5121 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1037 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9143 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5338 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9363 -DE/DX = 0.0 ! ! A4 A(6,1,9) 108.4298 -DE/DX = 0.0 ! ! A5 A(6,1,10) 110.8669 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.9663 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9143 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5338 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.9363 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.4298 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.8669 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9663 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4181 -DE/DX = 0.0 ! ! A14 A(2,3,14) 118.658 -DE/DX = 0.0 ! ! A15 A(4,3,14) 120.8018 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7176 -DE/DX = 0.0 ! ! A17 A(3,4,11) 120.7255 -DE/DX = 0.0 ! ! A18 A(5,4,11) 118.5465 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7176 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.5465 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.7255 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4181 -DE/DX = 0.0 ! ! A23 A(1,6,13) 118.658 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.8018 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.1452 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 78.1398 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -165.8098 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 78.1398 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -161.5753 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -45.5249 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -165.8098 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -45.5249 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 70.5255 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0416 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -153.9432 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -90.8853 -DE/DX = 0.0 ! ! D13 D(9,1,6,13) 85.1299 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 153.1814 -DE/DX = 0.0 ! ! D15 D(10,1,6,13) -30.8034 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0416 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -153.9432 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -90.8853 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) 85.1299 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 153.1814 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -30.8034 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9507 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 176.8632 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -177.8797 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) 0.9342 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7503 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 167.4104 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 167.4104 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -11.4288 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9507 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -177.8797 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 176.8632 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.9342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250068 0.728268 -1.204405 2 6 0 -0.250068 -0.728268 -1.204405 3 6 0 0.043706 -1.425831 0.104622 4 6 0 0.093432 -0.727636 1.251159 5 6 0 -0.093432 0.727636 1.251159 6 6 0 -0.043706 1.425831 0.104622 7 1 0 -1.340987 -0.743850 -1.370925 8 1 0 0.191297 -1.275076 -2.045945 9 1 0 1.340987 0.743850 -1.370925 10 1 0 -0.191297 1.275076 -2.045945 11 1 0 0.254001 -1.231096 2.201930 12 1 0 -0.254001 1.231096 2.201930 13 1 0 -0.147917 2.508724 0.106849 14 1 0 0.147917 -2.508724 0.106849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540011 0.000000 3 C 2.529086 1.512100 0.000000 4 C 2.859019 2.479473 1.343316 0.000000 5 C 2.479473 2.859019 2.443517 1.467220 0.000000 6 C 1.512100 2.529086 2.853001 2.443517 1.343316 7 H 2.174010 1.103665 2.135348 2.988837 3.255302 8 H 2.173714 1.096353 2.160890 3.343675 3.868180 9 H 1.103665 2.174010 2.927062 3.255302 2.988837 10 H 1.096353 2.173714 3.460500 3.868180 3.343675 11 H 3.929662 3.479948 2.116801 1.087759 2.204837 12 H 3.479948 3.929662 3.398028 2.204837 1.087759 13 H 2.246731 3.493986 3.939219 3.441180 2.117709 14 H 3.493986 2.246731 1.087898 2.117709 3.441180 6 7 8 9 10 6 C 0.000000 7 H 2.927062 0.000000 8 H 3.460500 1.756630 0.000000 9 H 2.135348 3.066960 2.419401 0.000000 10 H 2.160890 2.419401 2.578692 1.756630 0.000000 11 H 3.398028 3.942929 4.248565 4.224600 4.952134 12 H 2.116801 4.224600 4.952134 3.942929 4.248565 13 H 1.087898 3.766494 4.366546 2.741428 2.481590 14 H 3.939219 2.741428 2.481590 3.766494 4.366546 11 12 13 14 11 H 0.000000 12 H 2.514052 0.000000 13 H 4.305480 2.456207 0.000000 14 H 2.456207 4.305480 5.026162 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727807 0.251408 -1.195321 2 6 0 0.727807 -0.251408 -1.195321 3 6 0 1.425909 0.041082 0.113705 4 6 0 0.727807 0.092092 1.260243 5 6 0 -0.727807 -0.092092 1.260243 6 6 0 -1.425909 -0.041082 0.113705 7 1 0 0.741381 -1.342354 -1.361842 8 1 0 1.275426 0.188950 -2.036861 9 1 0 -0.741381 1.342354 -1.361842 10 1 0 -1.275426 -0.188950 -2.036861 11 1 0 1.231562 0.251734 2.211014 12 1 0 -1.231562 -0.251734 2.211014 13 1 0 -2.508992 -0.143299 0.115932 14 1 0 2.508992 0.143299 0.115932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543146 5.0411581 2.6735959 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18494 -10.18474 -10.18127 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73479 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48280 -0.43745 -0.41430 Alpha occ. eigenvalues -- -0.40956 -0.38579 -0.36473 -0.32816 -0.31319 Alpha occ. eigenvalues -- -0.29946 -0.20552 Alpha virt. eigenvalues -- -0.01711 0.08744 0.09760 0.13980 0.14119 Alpha virt. eigenvalues -- 0.15341 0.16861 0.17385 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23450 0.25640 0.26988 0.34213 0.40898 Alpha virt. eigenvalues -- 0.48248 0.48784 0.53089 0.55207 0.58242 Alpha virt. eigenvalues -- 0.58620 0.60160 0.60875 0.63738 0.64303 Alpha virt. eigenvalues -- 0.64844 0.66194 0.72432 0.73466 0.76572 Alpha virt. eigenvalues -- 0.83401 0.85029 0.85171 0.86527 0.87671 Alpha virt. eigenvalues -- 0.90950 0.91249 0.94331 0.95274 0.96501 Alpha virt. eigenvalues -- 1.06362 1.06653 1.08601 1.16678 1.25056 Alpha virt. eigenvalues -- 1.34573 1.38561 1.41079 1.50869 1.51734 Alpha virt. eigenvalues -- 1.57946 1.59801 1.70387 1.72748 1.85274 Alpha virt. eigenvalues -- 1.86116 1.90182 1.93385 1.94347 2.00717 Alpha virt. eigenvalues -- 2.03638 2.05507 2.18130 2.18773 2.22660 Alpha virt. eigenvalues -- 2.23832 2.32795 2.38317 2.38949 2.52021 Alpha virt. eigenvalues -- 2.53035 2.56007 2.60920 2.67920 2.69186 Alpha virt. eigenvalues -- 2.74442 2.94605 3.17509 4.09915 4.16102 Alpha virt. eigenvalues -- 4.17199 4.37319 4.38667 4.60250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031140 0.372861 -0.028012 -0.027379 -0.035409 0.371981 2 C 0.372861 5.031140 0.371981 -0.035409 -0.027379 -0.028012 3 C -0.028012 0.371981 4.934060 0.665114 -0.032209 -0.039836 4 C -0.027379 -0.035409 0.665114 4.826546 0.435997 -0.032209 5 C -0.035409 -0.027379 -0.032209 0.435997 4.826546 0.665114 6 C 0.371981 -0.028012 -0.039836 -0.032209 0.665114 4.934060 7 H -0.036860 0.359899 -0.041275 -0.007363 0.003800 0.001467 8 H -0.032888 0.364906 -0.029607 0.003137 0.000777 0.003793 9 H 0.359899 -0.036860 0.001467 0.003800 -0.007363 -0.041275 10 H 0.364906 -0.032888 0.003793 0.000777 0.003137 -0.029607 11 H -0.000093 0.006482 -0.050020 0.361584 -0.047878 0.005829 12 H 0.006482 -0.000093 0.005829 -0.047878 0.361584 -0.050020 13 H -0.051557 0.003779 0.000277 0.005069 -0.035833 0.361431 14 H 0.003779 -0.051557 0.361431 -0.035833 0.005069 0.000277 7 8 9 10 11 12 1 C -0.036860 -0.032888 0.359899 0.364906 -0.000093 0.006482 2 C 0.359899 0.364906 -0.036860 -0.032888 0.006482 -0.000093 3 C -0.041275 -0.029607 0.001467 0.003793 -0.050020 0.005829 4 C -0.007363 0.003137 0.003800 0.000777 0.361584 -0.047878 5 C 0.003800 0.000777 -0.007363 0.003137 -0.047878 0.361584 6 C 0.001467 0.003793 -0.041275 -0.029607 0.005829 -0.050020 7 H 0.606462 -0.037759 0.006691 -0.006989 -0.000178 0.000007 8 H -0.037759 0.599577 -0.006989 -0.000072 -0.000148 0.000009 9 H 0.006691 -0.006989 0.606462 -0.037759 0.000007 -0.000178 10 H -0.006989 -0.000072 -0.037759 0.599577 0.000009 -0.000148 11 H -0.000178 -0.000148 0.000007 0.000009 0.614988 -0.005108 12 H 0.000007 0.000009 -0.000178 -0.000148 -0.005108 0.614988 13 H 0.000034 -0.000140 0.002536 -0.004156 -0.000167 -0.008028 14 H 0.002536 -0.004156 0.000034 -0.000140 -0.008028 -0.000167 13 14 1 C -0.051557 0.003779 2 C 0.003779 -0.051557 3 C 0.000277 0.361431 4 C 0.005069 -0.035833 5 C -0.035833 0.005069 6 C 0.361431 0.000277 7 H 0.000034 0.002536 8 H -0.000140 -0.004156 9 H 0.002536 0.000034 10 H -0.004156 -0.000140 11 H -0.000167 -0.008028 12 H -0.008028 -0.000167 13 H 0.600755 0.000013 14 H 0.000013 0.600755 Mulliken charges: 1 1 C -0.298851 2 C -0.298851 3 C -0.122994 4 C -0.115955 5 C -0.115955 6 C -0.122994 7 H 0.149530 8 H 0.139560 9 H 0.149530 10 H 0.139560 11 H 0.122721 12 H 0.122721 13 H 0.125988 14 H 0.125988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009760 2 C -0.009760 3 C 0.002994 4 C 0.006766 5 C 0.006766 6 C 0.002994 Electronic spatial extent (au): = 508.2841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3780 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5567 YY= -38.5700 ZZ= -34.2379 XY= 0.3322 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2315 YY= -2.7818 ZZ= 1.5503 XY= 0.3322 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8059 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1937 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6843 XYZ= 0.6240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1885 YYYY= -60.7561 ZZZZ= -305.9204 XXXY= 5.6559 XXXZ= 0.0000 YYYX= 0.4753 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2295 XXZZ= -102.0046 YYZZ= -65.3296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.5965 N-N= 2.185556273549D+02 E-N=-9.769005977760D+02 KE= 2.310701997711D+02 Symmetry A KE= 1.181157930389D+02 Symmetry B KE= 1.129544067323D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C6H8|XO213|02-Dec- 2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity genchk||Title Card Required||0,1|C,0.2500677982,0.7282683906,-1.2044047851|C,-0.25006779 82,-0.7282683906,-1.2044047851|C,0.0437064408,-1.4258307439,0.10462155 39|C,0.0934319578,-0.7276361324,1.2511591531|C,-0.0934319578,0.7276361 324,1.2511591531|C,-0.0437064408,1.4258307439,0.1046215539|H,-1.340987 311,-0.7438504624,-1.3709250598|H,0.1912972155,-1.2750756986,-2.045944 8185|H,1.340987311,0.7438504624,-1.3709250598|H,-0.1912972155,1.275075 6986,-2.0459448185|H,0.2540006034,-1.2310962522,2.2019301202|H,-0.2540 006034,1.2310962522,2.2019301202|H,-0.1479165231,2.5087240491,0.106848 5362|H,0.1479165231,-2.5087240491,0.1068485362||Version=EM64W-G09RevD. 01|State=1-A|HF=-233.4189323|RMSD=3.474e-009|RMSF=9.144e-006|Dipole=0. ,0.,-0.1487231|Quadrupole=-2.067306,0.9146911,1.1526148,-0.2524671,0., 0.|PG=C02 [X(C6H8)]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 21:08:08 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\cyclohexadiene_631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2500677982,0.7282683906,-1.2044047851 C,0,-0.2500677982,-0.7282683906,-1.2044047851 C,0,0.0437064408,-1.4258307439,0.1046215539 C,0,0.0934319578,-0.7276361324,1.2511591531 C,0,-0.0934319578,0.7276361324,1.2511591531 C,0,-0.0437064408,1.4258307439,0.1046215539 H,0,-1.340987311,-0.7438504624,-1.3709250598 H,0,0.1912972155,-1.2750756986,-2.0459448185 H,0,1.340987311,0.7438504624,-1.3709250598 H,0,-0.1912972155,1.2750756986,-2.0459448185 H,0,0.2540006034,-1.2310962522,2.2019301202 H,0,-0.2540006034,1.2310962522,2.2019301202 H,0,-0.1479165231,2.5087240491,0.1068485362 H,0,0.1479165231,-2.5087240491,0.1068485362 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5121 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1037 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5121 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1037 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9143 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.5338 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.9363 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 108.4298 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 110.8669 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 105.9663 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9143 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.5338 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.9363 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 108.4298 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 110.8669 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.9663 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.4181 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 118.658 calculate D2E/DX2 analytically ! ! A15 A(4,3,14) 120.8018 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7176 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 120.7255 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 118.5465 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7176 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 118.5465 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.7255 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4181 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 118.658 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 120.8018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -42.1452 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 78.1398 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -165.8098 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 78.1398 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,7) -161.5753 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,8) -45.5249 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -165.8098 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) -45.5249 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) 70.5255 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 30.0416 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) -153.9432 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,5) -90.8853 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,13) 85.1299 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,5) 153.1814 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,13) -30.8034 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 30.0416 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) -153.9432 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -90.8853 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,14) 85.1299 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,4) 153.1814 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -30.8034 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -1.9507 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 176.8632 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) -177.8797 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,11) 0.9342 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -13.7503 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) 167.4104 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) 167.4104 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,12) -11.4288 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.9507 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) -177.8797 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 176.8632 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) 0.9342 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250068 0.728268 -1.204405 2 6 0 -0.250068 -0.728268 -1.204405 3 6 0 0.043706 -1.425831 0.104622 4 6 0 0.093432 -0.727636 1.251159 5 6 0 -0.093432 0.727636 1.251159 6 6 0 -0.043706 1.425831 0.104622 7 1 0 -1.340987 -0.743850 -1.370925 8 1 0 0.191297 -1.275076 -2.045945 9 1 0 1.340987 0.743850 -1.370925 10 1 0 -0.191297 1.275076 -2.045945 11 1 0 0.254001 -1.231096 2.201930 12 1 0 -0.254001 1.231096 2.201930 13 1 0 -0.147917 2.508724 0.106849 14 1 0 0.147917 -2.508724 0.106849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540011 0.000000 3 C 2.529086 1.512100 0.000000 4 C 2.859019 2.479473 1.343316 0.000000 5 C 2.479473 2.859019 2.443517 1.467220 0.000000 6 C 1.512100 2.529086 2.853001 2.443517 1.343316 7 H 2.174010 1.103665 2.135348 2.988837 3.255302 8 H 2.173714 1.096353 2.160890 3.343675 3.868180 9 H 1.103665 2.174010 2.927062 3.255302 2.988837 10 H 1.096353 2.173714 3.460500 3.868180 3.343675 11 H 3.929662 3.479948 2.116801 1.087759 2.204837 12 H 3.479948 3.929662 3.398028 2.204837 1.087759 13 H 2.246731 3.493986 3.939219 3.441180 2.117709 14 H 3.493986 2.246731 1.087898 2.117709 3.441180 6 7 8 9 10 6 C 0.000000 7 H 2.927062 0.000000 8 H 3.460500 1.756630 0.000000 9 H 2.135348 3.066960 2.419401 0.000000 10 H 2.160890 2.419401 2.578692 1.756630 0.000000 11 H 3.398028 3.942929 4.248565 4.224600 4.952134 12 H 2.116801 4.224600 4.952134 3.942929 4.248565 13 H 1.087898 3.766494 4.366546 2.741428 2.481590 14 H 3.939219 2.741428 2.481590 3.766494 4.366546 11 12 13 14 11 H 0.000000 12 H 2.514052 0.000000 13 H 4.305480 2.456207 0.000000 14 H 2.456207 4.305480 5.026162 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727807 0.251408 -1.195321 2 6 0 0.727807 -0.251408 -1.195321 3 6 0 1.425909 0.041082 0.113705 4 6 0 0.727807 0.092092 1.260243 5 6 0 -0.727807 -0.092092 1.260243 6 6 0 -1.425909 -0.041082 0.113705 7 1 0 0.741381 -1.342354 -1.361842 8 1 0 1.275426 0.188950 -2.036861 9 1 0 -0.741381 1.342354 -1.361842 10 1 0 -1.275426 -0.188950 -2.036861 11 1 0 1.231562 0.251734 2.211014 12 1 0 -1.231562 -0.251734 2.211014 13 1 0 -2.508992 -0.143299 0.115932 14 1 0 2.508992 0.143299 0.115932 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543146 5.0411581 2.6735959 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5556273549 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\cyclohexadiene_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. 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) = -233.418932262 A.U. after 1 cycles NFock= 1 Conv=0.18D-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 symmetry-blocked form, NReq=24143172. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.69D+01 6.76D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.55D+01 1.18D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 2.33D-01 1.41D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 1.33D-03 6.33D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 3.65D-06 2.79D-04. 22 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 5.07D-09 8.29D-06. 4 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 4.89D-12 2.94D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 5.25D-15 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.67D-15 Solved reduced A of dimension 148 with 24 vectors. Isotropic polarizability for W= 0.000000 57.72 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18494 -10.18474 -10.18127 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73479 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48280 -0.43745 -0.41430 Alpha occ. eigenvalues -- -0.40956 -0.38579 -0.36473 -0.32816 -0.31319 Alpha occ. eigenvalues -- -0.29946 -0.20552 Alpha virt. eigenvalues -- -0.01711 0.08744 0.09760 0.13980 0.14119 Alpha virt. eigenvalues -- 0.15341 0.16861 0.17385 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23450 0.25640 0.26988 0.34213 0.40898 Alpha virt. eigenvalues -- 0.48248 0.48784 0.53089 0.55207 0.58242 Alpha virt. eigenvalues -- 0.58620 0.60160 0.60875 0.63738 0.64303 Alpha virt. eigenvalues -- 0.64844 0.66194 0.72432 0.73466 0.76572 Alpha virt. eigenvalues -- 0.83401 0.85029 0.85171 0.86527 0.87671 Alpha virt. eigenvalues -- 0.90950 0.91249 0.94331 0.95274 0.96501 Alpha virt. eigenvalues -- 1.06362 1.06653 1.08601 1.16678 1.25056 Alpha virt. eigenvalues -- 1.34573 1.38561 1.41079 1.50869 1.51734 Alpha virt. eigenvalues -- 1.57946 1.59801 1.70387 1.72748 1.85274 Alpha virt. eigenvalues -- 1.86116 1.90182 1.93385 1.94347 2.00717 Alpha virt. eigenvalues -- 2.03638 2.05507 2.18130 2.18773 2.22660 Alpha virt. eigenvalues -- 2.23832 2.32795 2.38317 2.38949 2.52021 Alpha virt. eigenvalues -- 2.53035 2.56007 2.60920 2.67920 2.69186 Alpha virt. eigenvalues -- 2.74442 2.94605 3.17509 4.09915 4.16102 Alpha virt. eigenvalues -- 4.17199 4.37319 4.38667 4.60250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031141 0.372861 -0.028012 -0.027379 -0.035409 0.371981 2 C 0.372861 5.031141 0.371981 -0.035409 -0.027379 -0.028012 3 C -0.028012 0.371981 4.934060 0.665114 -0.032209 -0.039836 4 C -0.027379 -0.035409 0.665114 4.826546 0.435997 -0.032209 5 C -0.035409 -0.027379 -0.032209 0.435997 4.826546 0.665114 6 C 0.371981 -0.028012 -0.039836 -0.032209 0.665114 4.934060 7 H -0.036860 0.359899 -0.041275 -0.007363 0.003800 0.001467 8 H -0.032888 0.364906 -0.029607 0.003137 0.000777 0.003793 9 H 0.359899 -0.036860 0.001467 0.003800 -0.007363 -0.041275 10 H 0.364906 -0.032888 0.003793 0.000777 0.003137 -0.029607 11 H -0.000093 0.006482 -0.050020 0.361584 -0.047878 0.005829 12 H 0.006482 -0.000093 0.005829 -0.047878 0.361584 -0.050020 13 H -0.051557 0.003779 0.000277 0.005069 -0.035833 0.361431 14 H 0.003779 -0.051557 0.361431 -0.035833 0.005069 0.000277 7 8 9 10 11 12 1 C -0.036860 -0.032888 0.359899 0.364906 -0.000093 0.006482 2 C 0.359899 0.364906 -0.036860 -0.032888 0.006482 -0.000093 3 C -0.041275 -0.029607 0.001467 0.003793 -0.050020 0.005829 4 C -0.007363 0.003137 0.003800 0.000777 0.361584 -0.047878 5 C 0.003800 0.000777 -0.007363 0.003137 -0.047878 0.361584 6 C 0.001467 0.003793 -0.041275 -0.029607 0.005829 -0.050020 7 H 0.606462 -0.037759 0.006691 -0.006989 -0.000178 0.000007 8 H -0.037759 0.599577 -0.006989 -0.000072 -0.000148 0.000009 9 H 0.006691 -0.006989 0.606462 -0.037759 0.000007 -0.000178 10 H -0.006989 -0.000072 -0.037759 0.599577 0.000009 -0.000148 11 H -0.000178 -0.000148 0.000007 0.000009 0.614988 -0.005108 12 H 0.000007 0.000009 -0.000178 -0.000148 -0.005108 0.614988 13 H 0.000034 -0.000140 0.002536 -0.004156 -0.000167 -0.008028 14 H 0.002536 -0.004156 0.000034 -0.000140 -0.008028 -0.000167 13 14 1 C -0.051557 0.003779 2 C 0.003779 -0.051557 3 C 0.000277 0.361431 4 C 0.005069 -0.035833 5 C -0.035833 0.005069 6 C 0.361431 0.000277 7 H 0.000034 0.002536 8 H -0.000140 -0.004156 9 H 0.002536 0.000034 10 H -0.004156 -0.000140 11 H -0.000167 -0.008028 12 H -0.008028 -0.000167 13 H 0.600755 0.000013 14 H 0.000013 0.600755 Mulliken charges: 1 1 C -0.298851 2 C -0.298851 3 C -0.122994 4 C -0.115955 5 C -0.115955 6 C -0.122994 7 H 0.149530 8 H 0.139560 9 H 0.149530 10 H 0.139560 11 H 0.122721 12 H 0.122721 13 H 0.125988 14 H 0.125988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009760 2 C -0.009760 3 C 0.002994 4 C 0.006766 5 C 0.006766 6 C 0.002994 APT charges: 1 1 C 0.103932 2 C 0.103932 3 C -0.029375 4 C 0.000980 5 C 0.000980 6 C -0.029375 7 H -0.043344 8 H -0.031011 9 H -0.043344 10 H -0.031011 11 H 0.001352 12 H 0.001352 13 H -0.002533 14 H -0.002533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029576 2 C 0.029576 3 C -0.031909 4 C 0.002332 5 C 0.002332 6 C -0.031909 Electronic spatial extent (au): = 508.2842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3780 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5567 YY= -38.5700 ZZ= -34.2379 XY= 0.3322 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2315 YY= -2.7818 ZZ= 1.5503 XY= 0.3322 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8059 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1937 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6843 XYZ= 0.6240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -295.1885 YYYY= -60.7561 ZZZZ= -305.9204 XXXY= 5.6559 XXXZ= 0.0000 YYYX= 0.4753 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.2295 XXZZ= -102.0046 YYZZ= -65.3296 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.5965 N-N= 2.185556273549D+02 E-N=-9.769005955858D+02 KE= 2.310701991423D+02 Symmetry A KE= 1.181157927014D+02 Symmetry B KE= 1.129544064409D+02 Exact polarizability: 69.254 1.015 34.694 0.000 0.000 69.206 Approx polarizability: 105.376 1.557 51.029 0.000 0.000 104.996 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0011 -0.0010 14.3794 16.8558 19.3624 Low frequencies --- 190.6331 302.3558 481.0967 Diagonal vibrational polarizability: 1.1156254 4.0126367 0.9878413 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 B B Frequencies -- 190.6327 302.3497 481.0960 Red. masses -- 1.7797 2.2153 2.7336 Frc consts -- 0.0381 0.1193 0.3728 IR Inten -- 0.5305 0.7699 5.2701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 -0.04 0.01 0.04 0.05 0.13 -0.07 0.13 2 6 0.06 0.14 -0.04 0.01 0.04 -0.05 0.13 -0.07 -0.13 3 6 0.01 -0.05 0.02 0.00 -0.18 0.00 -0.04 0.05 -0.09 4 6 0.01 -0.09 0.02 -0.02 0.13 -0.02 -0.11 -0.04 -0.11 5 6 -0.01 0.09 0.02 -0.02 0.13 0.02 -0.11 -0.04 0.11 6 6 -0.01 0.05 0.02 0.00 -0.18 0.00 -0.04 0.05 0.09 7 1 0.29 0.18 -0.29 0.08 0.09 -0.34 0.33 -0.04 -0.31 8 1 0.00 0.41 0.07 0.01 0.29 0.07 0.00 0.19 -0.09 9 1 -0.29 -0.18 -0.29 0.08 0.09 0.34 0.33 -0.04 0.31 10 1 0.00 -0.41 0.07 0.01 0.29 -0.07 0.00 0.19 0.09 11 1 0.03 -0.24 0.04 0.01 0.13 -0.04 -0.05 0.15 -0.17 12 1 -0.03 0.24 0.04 0.01 0.13 0.04 -0.05 0.15 0.17 13 1 -0.02 0.17 0.06 0.03 -0.45 -0.05 -0.07 0.34 -0.04 14 1 0.02 -0.17 0.06 0.03 -0.45 0.05 -0.07 0.34 0.04 4 5 6 A A B Frequencies -- 519.9122 572.6565 674.9334 Red. masses -- 2.1615 5.4030 1.2796 Frc consts -- 0.3442 1.0439 0.3434 IR Inten -- 0.2292 0.1717 51.8615 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.06 -0.03 0.19 0.04 0.01 0.02 2 6 -0.02 0.01 0.01 0.06 0.03 0.19 0.04 0.01 -0.02 3 6 0.00 0.15 -0.03 0.34 -0.01 0.00 -0.01 0.06 -0.04 4 6 0.02 -0.17 0.00 0.03 0.03 -0.21 -0.04 0.03 -0.05 5 6 -0.02 0.17 0.00 -0.03 -0.03 -0.21 -0.04 0.03 0.05 6 6 0.00 -0.15 -0.03 -0.34 0.01 0.00 -0.01 0.06 0.04 7 1 -0.07 -0.04 0.31 0.07 0.03 0.18 0.02 -0.03 0.19 8 1 -0.05 -0.23 -0.13 -0.19 0.04 0.03 0.01 -0.16 -0.13 9 1 0.07 0.04 0.31 -0.07 -0.03 0.18 0.02 -0.03 -0.19 10 1 0.05 0.23 -0.13 0.19 -0.04 0.03 0.01 -0.16 0.13 11 1 0.07 -0.52 0.04 -0.22 -0.05 -0.06 0.06 -0.43 -0.03 12 1 -0.07 0.52 0.04 0.22 0.05 -0.06 0.06 -0.43 0.03 13 1 -0.01 0.02 -0.01 -0.35 0.20 0.07 0.04 -0.45 -0.10 14 1 0.01 -0.02 -0.01 0.35 -0.20 0.07 0.04 -0.45 0.10 7 8 9 B A A Frequencies -- 765.6296 781.6746 858.8771 Red. masses -- 1.6599 1.4979 3.3404 Frc consts -- 0.5733 0.5393 1.4518 IR Inten -- 7.9798 0.7850 0.5527 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.01 0.01 -0.03 0.00 0.16 -0.06 0.20 2 6 0.04 0.09 -0.01 -0.01 0.03 0.00 -0.16 0.06 0.20 3 6 0.05 -0.08 -0.02 -0.05 0.03 -0.01 -0.13 -0.03 -0.10 4 6 -0.06 -0.01 -0.09 -0.04 0.13 -0.01 -0.02 -0.04 -0.08 5 6 -0.06 -0.01 0.09 0.04 -0.13 -0.01 0.02 0.04 -0.08 6 6 0.05 -0.08 0.02 0.05 -0.03 -0.01 0.13 0.03 -0.10 7 1 -0.42 0.04 0.22 0.00 0.01 0.10 -0.04 0.10 -0.05 8 1 0.16 -0.32 -0.13 -0.01 -0.04 -0.03 -0.29 0.30 0.25 9 1 -0.42 0.04 -0.22 0.00 -0.01 0.10 0.04 -0.10 -0.05 10 1 0.16 -0.32 0.13 0.01 0.04 -0.03 0.29 -0.30 0.25 11 1 -0.05 0.23 -0.13 0.02 -0.26 0.02 0.05 0.05 -0.14 12 1 -0.05 0.23 0.13 -0.02 0.26 0.02 -0.05 -0.05 -0.14 13 1 0.02 0.16 -0.07 -0.01 0.62 0.07 0.15 -0.06 -0.31 14 1 0.02 0.16 0.07 0.01 -0.62 0.07 -0.15 0.06 -0.31 10 11 12 B A B Frequencies -- 938.8369 971.3479 972.6249 Red. masses -- 2.2657 2.7586 1.3143 Frc consts -- 1.1766 1.5335 0.7326 IR Inten -- 5.4382 0.6577 2.1941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.15 0.08 -0.04 -0.03 -0.02 0.00 -0.03 2 6 -0.05 -0.03 -0.15 -0.08 0.04 -0.03 -0.02 0.00 0.03 3 6 0.14 0.03 0.08 0.09 0.00 -0.05 0.03 0.07 -0.01 4 6 -0.04 0.02 0.05 0.20 0.06 0.12 -0.01 -0.08 -0.02 5 6 -0.04 0.02 -0.05 -0.20 -0.06 0.12 -0.01 -0.08 0.02 6 6 0.14 0.03 -0.08 -0.09 0.00 -0.05 0.03 0.07 0.01 7 1 -0.16 -0.03 -0.14 -0.11 0.04 -0.05 0.08 0.00 0.02 8 1 -0.34 -0.04 -0.33 -0.19 0.02 -0.11 -0.07 0.05 0.02 9 1 -0.16 -0.03 0.14 0.11 -0.04 -0.05 0.08 0.00 -0.02 10 1 -0.34 -0.04 0.33 0.19 -0.02 -0.11 -0.07 0.05 -0.02 11 1 -0.24 -0.07 0.18 0.39 0.04 0.04 -0.11 0.51 -0.07 12 1 -0.24 -0.07 -0.18 -0.39 -0.04 0.04 -0.11 0.51 0.07 13 1 0.15 0.05 -0.23 -0.11 0.10 -0.42 0.08 -0.43 -0.06 14 1 0.15 0.05 0.23 0.11 -0.10 -0.42 0.08 -0.43 0.06 13 14 15 A B A Frequencies -- 989.4816 1012.7702 1053.8842 Red. masses -- 1.2508 3.2581 1.9922 Frc consts -- 0.7215 1.9690 1.3037 IR Inten -- 0.0460 2.6190 1.1523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.09 0.03 0.17 0.00 0.18 0.02 2 6 0.02 0.01 0.00 0.09 0.03 -0.17 0.00 -0.18 0.02 3 6 -0.01 0.05 -0.01 -0.17 0.01 -0.01 0.02 0.10 -0.01 4 6 0.02 -0.08 0.01 0.09 -0.02 0.17 0.02 0.00 0.01 5 6 -0.02 0.08 0.01 0.09 -0.02 -0.17 -0.02 0.00 0.01 6 6 0.01 -0.05 -0.01 -0.17 0.01 0.01 -0.02 -0.10 -0.01 7 1 0.04 0.00 0.06 -0.21 -0.02 0.09 0.12 -0.09 -0.48 8 1 0.03 -0.02 -0.01 0.18 -0.26 -0.26 0.02 0.29 0.27 9 1 -0.04 0.00 0.06 -0.21 -0.02 -0.09 -0.12 0.09 -0.48 10 1 -0.03 0.02 -0.01 0.18 -0.26 0.26 -0.02 -0.29 0.27 11 1 -0.04 0.56 -0.07 0.04 0.30 0.14 0.01 -0.14 0.04 12 1 0.04 -0.56 -0.07 0.04 0.30 -0.14 -0.01 0.14 0.04 13 1 -0.03 0.39 0.04 -0.15 -0.21 -0.01 -0.04 0.14 -0.02 14 1 0.03 -0.39 0.04 -0.15 -0.21 0.01 0.04 -0.14 -0.02 16 17 18 A A B Frequencies -- 1078.3216 1182.5998 1201.1187 Red. masses -- 1.7052 1.0321 1.1378 Frc consts -- 1.1682 0.8505 0.9672 IR Inten -- 1.9858 0.0076 4.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.06 -0.02 0.02 0.01 -0.01 0.05 0.01 2 6 -0.13 0.02 -0.06 0.02 -0.02 0.01 -0.01 0.05 -0.01 3 6 0.05 0.03 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 4 6 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 5 6 0.06 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 6 6 -0.05 -0.03 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 7 1 -0.26 0.04 -0.20 -0.01 -0.01 -0.05 0.47 -0.01 0.37 8 1 -0.38 0.09 -0.18 -0.30 0.04 -0.16 -0.23 -0.05 -0.20 9 1 0.26 -0.04 -0.20 0.01 0.01 -0.05 0.47 -0.01 -0.37 10 1 0.38 -0.09 -0.18 0.30 -0.04 -0.16 -0.23 -0.05 0.20 11 1 -0.34 0.05 0.16 0.39 0.02 -0.22 -0.07 0.05 0.04 12 1 0.34 -0.05 0.16 -0.39 -0.02 -0.22 -0.07 0.05 -0.04 13 1 -0.05 0.04 0.16 0.02 -0.04 0.42 -0.01 0.07 0.14 14 1 0.05 -0.04 0.16 -0.02 0.04 0.42 -0.01 0.07 -0.14 19 20 21 B A B Frequencies -- 1213.5095 1281.0670 1369.7931 Red. masses -- 1.1001 1.2138 1.2871 Frc consts -- 0.9545 1.1736 1.4229 IR Inten -- 0.9597 5.0170 0.5100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.06 -0.05 -0.01 -0.07 0.00 0.05 2 6 -0.02 0.00 0.00 -0.06 0.05 -0.01 -0.07 0.00 -0.05 3 6 -0.03 -0.01 0.04 0.02 0.02 0.03 0.01 -0.01 -0.05 4 6 0.03 -0.01 -0.02 0.01 0.00 -0.04 0.04 0.01 -0.02 5 6 0.03 -0.01 0.02 -0.01 0.00 -0.04 0.04 0.01 0.02 6 6 -0.03 -0.01 -0.04 -0.02 -0.02 0.03 0.01 -0.01 0.05 7 1 0.07 0.00 0.06 -0.37 0.06 -0.10 0.19 -0.02 0.12 8 1 -0.13 0.02 -0.05 0.42 -0.01 0.27 0.39 -0.04 0.23 9 1 0.07 0.00 -0.06 0.37 -0.06 -0.10 0.19 -0.02 -0.12 10 1 -0.13 0.02 0.05 -0.42 0.01 0.27 0.39 -0.04 -0.23 11 1 0.37 0.05 -0.21 0.18 0.00 -0.13 -0.30 -0.03 0.16 12 1 0.37 0.05 0.21 -0.18 0.00 -0.13 -0.30 -0.03 -0.16 13 1 -0.04 0.08 -0.53 -0.02 0.00 0.20 0.00 0.04 -0.33 14 1 -0.04 0.08 0.53 0.02 0.00 0.20 0.00 0.04 0.33 22 23 24 A B A Frequencies -- 1379.1396 1418.8696 1456.0893 Red. masses -- 1.5670 1.5873 1.6799 Frc consts -- 1.7560 1.8828 2.0985 IR Inten -- 2.7507 1.4591 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.05 0.06 0.00 -0.10 0.00 0.00 -0.01 2 6 -0.14 -0.02 -0.05 0.06 0.00 0.10 0.00 0.00 -0.01 3 6 0.03 -0.01 0.03 -0.04 -0.02 -0.09 0.04 0.02 0.10 4 6 0.01 0.00 -0.02 0.06 0.01 -0.01 -0.14 -0.02 -0.01 5 6 -0.01 0.00 -0.02 0.06 0.01 0.01 0.14 0.02 -0.01 6 6 -0.03 0.01 0.03 -0.04 -0.02 0.09 -0.04 -0.02 0.10 7 1 0.59 -0.06 0.26 -0.13 0.03 -0.12 0.01 0.00 -0.10 8 1 0.10 0.00 0.12 -0.36 0.04 -0.16 -0.04 -0.06 -0.08 9 1 -0.59 0.06 0.26 -0.13 0.03 0.12 -0.01 0.00 -0.10 10 1 -0.10 0.00 0.12 -0.36 0.04 0.16 0.04 0.06 -0.08 11 1 0.08 0.02 -0.06 -0.38 -0.03 0.22 0.35 0.02 -0.28 12 1 -0.08 -0.02 -0.06 -0.38 -0.03 -0.22 -0.35 -0.02 -0.28 13 1 -0.02 -0.02 0.13 -0.06 0.03 -0.30 -0.05 0.07 -0.48 14 1 0.02 0.02 0.13 -0.06 0.03 0.30 0.05 -0.07 -0.48 25 26 27 B A A Frequencies -- 1499.7536 1511.1671 1659.8303 Red. masses -- 1.0805 1.1069 7.0672 Frc consts -- 1.4319 1.4893 11.4716 IR Inten -- 1.7310 2.1544 1.6217 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 -0.02 0.03 -0.05 -0.03 0.02 -0.03 2 6 0.03 -0.03 -0.04 0.02 -0.03 -0.05 0.03 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.16 0.03 0.33 4 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.28 0.00 -0.25 5 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.28 0.00 -0.25 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.16 -0.03 0.33 7 1 -0.24 -0.08 0.42 -0.21 -0.09 0.43 -0.02 0.01 -0.10 8 1 -0.10 0.47 0.16 -0.09 0.47 0.15 -0.19 -0.08 -0.21 9 1 -0.24 -0.08 -0.42 0.21 0.09 0.43 0.02 -0.01 -0.10 10 1 -0.10 0.47 -0.16 0.09 -0.47 0.15 0.19 0.08 -0.21 11 1 -0.03 0.00 0.01 0.02 0.01 -0.02 -0.17 -0.04 -0.04 12 1 -0.03 0.00 -0.01 -0.02 -0.01 -0.02 0.17 0.04 -0.04 13 1 0.00 0.00 0.01 -0.01 0.01 -0.06 0.19 0.07 -0.24 14 1 0.00 0.00 -0.01 0.01 -0.01 -0.06 -0.19 -0.07 -0.24 28 29 30 B A B Frequencies -- 1724.8061 2980.4379 2991.6280 Red. masses -- 5.3674 1.0749 1.0700 Frc consts -- 9.4079 5.6256 5.6420 IR Inten -- 0.5269 14.8959 63.0814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 0.05 -0.01 0.01 -0.05 0.02 2 6 0.01 0.00 -0.04 0.00 -0.05 -0.01 0.01 -0.05 -0.02 3 6 -0.12 0.02 0.29 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.16 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.16 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.12 0.02 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.07 0.00 0.69 0.10 0.00 0.68 0.09 8 1 -0.03 -0.11 -0.12 -0.03 -0.04 0.04 -0.08 -0.08 0.13 9 1 0.01 0.01 0.07 0.00 -0.69 0.10 0.00 0.68 -0.09 10 1 -0.03 -0.11 0.12 0.03 0.04 0.04 -0.08 -0.08 -0.13 11 1 -0.42 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.42 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 -0.07 0.25 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 -0.15 -0.07 -0.25 0.01 0.00 0.00 0.01 0.00 0.00 31 32 33 B A B Frequencies -- 3076.4280 3076.6928 3166.9232 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0904 6.0567 6.4036 IR Inten -- 25.3439 41.9688 0.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 -0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.03 0.04 -0.04 0.03 0.03 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 7 1 0.01 -0.16 -0.03 0.01 -0.04 -0.02 0.00 0.00 0.00 8 1 -0.34 -0.28 0.52 -0.35 -0.29 0.54 -0.01 -0.01 0.02 9 1 0.01 -0.16 0.03 -0.01 0.04 -0.02 0.00 0.00 0.00 10 1 -0.34 -0.28 -0.52 0.35 0.29 0.54 -0.01 -0.01 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.08 0.49 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.08 -0.49 13 1 0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 -0.04 0.00 14 1 0.04 0.00 0.00 0.04 0.00 0.00 -0.43 -0.04 0.00 34 35 36 A B A Frequencies -- 3173.9694 3188.5036 3197.8581 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4452 6.5677 6.6194 IR Inten -- 7.3436 58.3251 23.5348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 4 6 -0.02 0.00 -0.03 0.01 0.01 0.04 0.02 0.01 0.05 5 6 0.02 0.00 -0.03 0.01 0.01 -0.04 -0.02 -0.01 0.05 6 6 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.02 -0.01 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.02 0.01 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.02 11 1 0.19 0.06 0.35 -0.20 -0.06 -0.38 -0.27 -0.08 -0.50 12 1 -0.19 -0.06 0.35 -0.20 -0.06 0.38 0.27 0.08 -0.50 13 1 0.57 0.06 0.00 -0.56 -0.05 0.00 0.40 0.04 0.00 14 1 -0.57 -0.06 0.00 -0.56 -0.05 0.00 -0.40 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.06942 358.00131 675.02394 X 0.00000 0.99985 0.01743 Y 0.00000 -0.01743 0.99985 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24257 0.24194 0.12831 Rotational constants (GHZ): 5.05431 5.04116 2.67360 Zero-point vibrational energy 322484.6 (Joules/Mol) 77.07567 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.28 435.01 692.19 748.04 823.92 (Kelvin) 971.08 1101.57 1124.65 1235.73 1350.78 1397.55 1399.39 1423.64 1457.15 1516.30 1551.46 1701.50 1728.14 1745.97 1843.17 1970.82 1984.27 2041.43 2094.99 2157.81 2174.23 2388.12 2481.61 4288.18 4304.28 4426.29 4426.67 4556.49 4566.63 4587.54 4601.00 Zero-point correction= 0.122828 (Hartree/Particle) Thermal correction to Energy= 0.128001 Thermal correction to Enthalpy= 0.128945 Thermal correction to Gibbs Free Energy= 0.095231 Sum of electronic and zero-point Energies= -233.296104 Sum of electronic and thermal Energies= -233.290931 Sum of electronic and thermal Enthalpies= -233.289987 Sum of electronic and thermal Free Energies= -233.323701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.322 19.955 70.958 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.582 Vibrational 78.545 13.993 7.321 Vibration 1 0.634 1.853 2.222 Vibration 2 0.694 1.669 1.404 Vibration 3 0.837 1.292 0.707 Vibration 4 0.875 1.206 0.610 Vibration 5 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.157348D-43 -43.803139 -100.860454 Total V=0 0.493913D+13 12.693650 29.228210 Vib (Bot) 0.106284D-55 -55.973533 -128.883823 Vib (Bot) 1 0.104963D+01 0.021037 0.048440 Vib (Bot) 2 0.628162D+00 -0.201928 -0.464957 Vib (Bot) 3 0.347310D+00 -0.459283 -1.057538 Vib (Bot) 4 0.310489D+00 -0.507954 -1.169608 Vib (Bot) 5 0.268051D+00 -0.571782 -1.316577 Vib (V=0) 0.333623D+01 0.523256 1.204842 Vib (V=0) 1 0.166264D+01 0.220798 0.508406 Vib (V=0) 2 0.130286D+01 0.114898 0.264563 Vib (V=0) 3 0.110879D+01 0.044849 0.103268 Vib (V=0) 4 0.108856D+01 0.036852 0.084856 Vib (V=0) 5 0.106732D+01 0.028294 0.065150 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.525769D+05 4.720795 10.870031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001333 -0.000013566 -0.000013914 2 6 0.000001333 0.000013566 -0.000013914 3 6 0.000009774 -0.000000356 0.000015816 4 6 0.000004019 -0.000021314 -0.000001377 5 6 -0.000004019 0.000021314 -0.000001377 6 6 -0.000009774 0.000000356 0.000015816 7 1 0.000017808 -0.000004054 0.000002288 8 1 0.000004562 0.000000038 -0.000002555 9 1 -0.000017808 0.000004054 0.000002288 10 1 -0.000004562 -0.000000038 -0.000002555 11 1 0.000006165 0.000003429 -0.000001683 12 1 -0.000006165 -0.000003429 -0.000001683 13 1 -0.000011549 -0.000001993 0.000001425 14 1 0.000011549 0.000001993 0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021314 RMS 0.000009144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014629 RMS 0.000004469 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 --- 0.00261 0.00709 0.01190 0.01706 0.01807 Eigenvalues --- 0.02552 0.02636 0.03807 0.04125 0.04529 Eigenvalues --- 0.05234 0.07530 0.08053 0.09384 0.10160 Eigenvalues --- 0.11042 0.11487 0.12464 0.12503 0.18116 Eigenvalues --- 0.18337 0.20191 0.25955 0.27317 0.28458 Eigenvalues --- 0.31792 0.31927 0.32941 0.33659 0.33937 Eigenvalues --- 0.35749 0.35781 0.35884 0.35928 0.56539 Eigenvalues --- 0.57627 Angle between quadratic step and forces= 46.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.07D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91020 -0.00001 0.00000 -0.00006 -0.00006 2.91014 R2 2.85745 0.00001 0.00000 0.00005 0.00005 2.85751 R3 2.08563 -0.00001 0.00000 -0.00004 -0.00004 2.08558 R4 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R5 2.85745 0.00001 0.00000 0.00005 0.00005 2.85751 R6 2.08563 -0.00001 0.00000 -0.00004 -0.00004 2.08558 R7 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R8 2.53850 -0.00001 0.00000 -0.00002 -0.00002 2.53848 R9 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 R10 2.77264 0.00001 0.00000 0.00005 0.00005 2.77269 R11 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 R12 2.53850 -0.00001 0.00000 -0.00002 -0.00002 2.53848 R13 2.05557 0.00000 0.00000 -0.00001 -0.00001 2.05556 R14 2.05583 0.00000 0.00000 0.00000 0.00000 2.05583 A1 1.95327 0.00000 0.00000 0.00001 0.00001 1.95328 A2 1.91173 0.00000 0.00000 -0.00002 -0.00002 1.91170 A3 1.91875 0.00000 0.00000 0.00003 0.00003 1.91878 A4 1.89246 0.00000 0.00000 -0.00002 -0.00002 1.89243 A5 1.93499 0.00000 0.00000 0.00001 0.00001 1.93501 A6 1.84946 0.00000 0.00000 -0.00001 -0.00001 1.84946 A7 1.95327 0.00000 0.00000 0.00001 0.00001 1.95328 A8 1.91173 0.00000 0.00000 -0.00002 -0.00002 1.91170 A9 1.91875 0.00000 0.00000 0.00003 0.00003 1.91878 A10 1.89246 0.00000 0.00000 -0.00002 -0.00002 1.89243 A11 1.93499 0.00000 0.00000 0.00001 0.00001 1.93501 A12 1.84946 0.00000 0.00000 -0.00001 -0.00001 1.84946 A13 2.10169 0.00000 0.00000 0.00001 0.00001 2.10170 A14 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A15 2.10839 0.00000 0.00000 -0.00001 -0.00001 2.10838 A16 2.10692 0.00000 0.00000 -0.00001 -0.00001 2.10691 A17 2.10706 0.00000 0.00000 0.00002 0.00002 2.10707 A18 2.06903 0.00000 0.00000 -0.00001 -0.00001 2.06902 A19 2.10692 0.00000 0.00000 -0.00001 -0.00001 2.10691 A20 2.06903 0.00000 0.00000 -0.00001 -0.00001 2.06902 A21 2.10706 0.00000 0.00000 0.00002 0.00002 2.10707 A22 2.10169 0.00000 0.00000 0.00001 0.00001 2.10170 A23 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A24 2.10839 0.00000 0.00000 -0.00001 -0.00001 2.10838 D1 -0.73557 0.00000 0.00000 0.00003 0.00003 -0.73554 D2 1.36380 0.00000 0.00000 -0.00001 -0.00001 1.36379 D3 -2.89393 0.00000 0.00000 -0.00001 -0.00001 -2.89394 D4 1.36380 0.00000 0.00000 -0.00001 -0.00001 1.36379 D5 -2.82002 0.00000 0.00000 -0.00005 -0.00005 -2.82007 D6 -0.79456 0.00000 0.00000 -0.00005 -0.00005 -0.79461 D7 -2.89393 0.00000 0.00000 -0.00001 -0.00001 -2.89394 D8 -0.79456 0.00000 0.00000 -0.00005 -0.00005 -0.79461 D9 1.23090 0.00000 0.00000 -0.00005 -0.00005 1.23085 D10 0.52433 0.00000 0.00000 -0.00001 -0.00001 0.52432 D11 -2.68681 0.00000 0.00000 -0.00004 -0.00004 -2.68685 D12 -1.58625 0.00000 0.00000 0.00003 0.00003 -1.58622 D13 1.48580 0.00000 0.00000 0.00000 0.00000 1.48580 D14 2.67352 0.00000 0.00000 0.00004 0.00004 2.67356 D15 -0.53762 0.00000 0.00000 0.00001 0.00001 -0.53761 D16 0.52433 0.00000 0.00000 -0.00001 -0.00001 0.52432 D17 -2.68681 0.00000 0.00000 -0.00004 -0.00004 -2.68685 D18 -1.58625 0.00000 0.00000 0.00003 0.00003 -1.58622 D19 1.48580 0.00000 0.00000 0.00000 0.00000 1.48580 D20 2.67352 0.00000 0.00000 0.00004 0.00004 2.67356 D21 -0.53762 0.00000 0.00000 0.00001 0.00001 -0.53761 D22 -0.03405 0.00000 0.00000 -0.00002 -0.00002 -0.03407 D23 3.08684 0.00000 0.00000 0.00000 0.00000 3.08684 D24 -3.10459 0.00000 0.00000 0.00001 0.00001 -3.10458 D25 0.01630 0.00000 0.00000 0.00003 0.00003 0.01633 D26 -0.23999 0.00000 0.00000 0.00005 0.00005 -0.23994 D27 2.92186 0.00000 0.00000 0.00003 0.00003 2.92189 D28 2.92186 0.00000 0.00000 0.00003 0.00003 2.92189 D29 -0.19947 0.00000 0.00000 0.00001 0.00001 -0.19946 D30 -0.03405 0.00000 0.00000 -0.00002 -0.00002 -0.03407 D31 -3.10459 0.00000 0.00000 0.00001 0.00001 -3.10458 D32 3.08684 0.00000 0.00000 0.00000 0.00000 3.08684 D33 0.01630 0.00000 0.00000 0.00003 0.00003 0.01633 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-2.874319D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5121 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1037 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5121 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1037 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9143 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5338 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9363 -DE/DX = 0.0 ! ! A4 A(6,1,9) 108.4298 -DE/DX = 0.0 ! ! A5 A(6,1,10) 110.8669 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.9663 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9143 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5338 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.9363 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.4298 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.8669 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9663 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4181 -DE/DX = 0.0 ! ! A14 A(2,3,14) 118.658 -DE/DX = 0.0 ! ! A15 A(4,3,14) 120.8018 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7176 -DE/DX = 0.0 ! ! A17 A(3,4,11) 120.7255 -DE/DX = 0.0 ! ! A18 A(5,4,11) 118.5465 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7176 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.5465 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.7255 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4181 -DE/DX = 0.0 ! ! A23 A(1,6,13) 118.658 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.8018 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.1452 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 78.1398 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -165.8098 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 78.1398 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -161.5753 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -45.5249 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -165.8098 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -45.5249 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 70.5255 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0416 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -153.9432 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -90.8853 -DE/DX = 0.0 ! ! D13 D(9,1,6,13) 85.1299 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 153.1814 -DE/DX = 0.0 ! ! D15 D(10,1,6,13) -30.8034 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0416 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -153.9432 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -90.8853 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) 85.1299 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 153.1814 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -30.8034 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9507 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 176.8632 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -177.8797 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) 0.9342 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7503 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 167.4104 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 167.4104 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -11.4288 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9507 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -177.8797 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 176.8632 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.9342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d)|C6H8|XO213|02-Dec- 2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,0.2500677982,0.7282683906,-1.204404 7851|C,-0.2500677982,-0.7282683906,-1.2044047851|C,0.0437064408,-1.425 8307439,0.1046215539|C,0.0934319578,-0.7276361324,1.2511591531|C,-0.09 34319578,0.7276361324,1.2511591531|C,-0.0437064408,1.4258307439,0.1046 215539|H,-1.340987311,-0.7438504624,-1.3709250598|H,0.1912972155,-1.27 50756986,-2.0459448185|H,1.340987311,0.7438504624,-1.3709250598|H,-0.1 912972155,1.2750756986,-2.0459448185|H,0.2540006034,-1.2310962522,2.20 19301202|H,-0.2540006034,1.2310962522,2.2019301202|H,-0.1479165231,2.5 087240491,0.1068485362|H,0.1479165231,-2.5087240491,0.1068485362||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-233.4189323|RMSD=1.785e-009|RMSF=9. 144e-006|ZeroPoint=0.1228279|Thermal=0.1280012|Dipole=0.,0.,-0.1487228 |DipoleDeriv=0.2047231,-0.0420431,0.0362141,-0.0074801,0.0255193,-0.05 77013,0.0277676,-0.0760035,0.0815542,0.2047231,-0.0420431,-0.0362141,- 0.0074801,0.0255193,0.0577013,-0.0277676,0.0760035,0.0815542,-0.165058 3,0.0622606,0.1130033,-0.0468692,-0.010591,-0.032975,0.0569629,0.02685 52,0.0875234,-0.1238635,-0.0815889,0.0314853,-0.0264677,0.1024678,-0.0 655574,0.0247293,-0.2351711,0.0243369,-0.1238635,-0.0815889,-0.0314853 ,-0.0264677,0.1024678,0.0655574,-0.0247293,0.2351711,0.0243369,-0.1650 583,0.0622607,-0.1130033,-0.0468692,-0.010591,0.032975,-0.0569629,-0.0 268552,0.0875234,-0.1686199,-0.0482632,-0.0770409,0.0053442,0.0519955, 0.0688034,-0.0353407,-0.0282198,-0.013409,0.0270822,0.0462905,0.077277 9,0.0301836,-0.0216672,-0.0825812,0.0448994,-0.0848317,-0.0984493,-0.1 686199,-0.0482632,0.0770409,0.0053442,0.0519955,-0.0688034,0.0353407,0 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Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 21:08:48 2015.