Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13576. 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 20-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\cyl cohexdiene opt.chk Default route: MaxDisk=10GB --------------------------------------- # opt=calcfc freq am1 geom=connectivity --------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -6.36064 1.43497 -0.0835 H -7.40211 1.67648 -0.03981 C -5.43165 2.33317 0.32613 H -5.73243 3.31373 0.63096 C -3.57863 0.64657 0.18937 H -2.54481 0.37547 0.1382 C -3.93963 1.94498 0.33557 H -3.19074 2.69743 0.46926 C -4.66997 -0.43594 0.13083 H -4.2984 -1.31061 -0.36089 H -4.95001 -0.6793 1.13445 C -5.90014 0.07778 -0.6423 H -6.68465 -0.64455 -0.55468 H -5.64837 0.21182 -1.67358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3556 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5383 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.5417 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3556 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.5383 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5411 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3409 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.3553 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 119.2886 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0436 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.8834 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.0688 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 120.3409 calculate D2E/DX2 analytically ! ! A8 A(6,5,9) 120.3553 calculate D2E/DX2 analytically ! ! A9 A(7,5,9) 119.2886 calculate D2E/DX2 analytically ! ! A10 A(3,7,5) 119.8834 calculate D2E/DX2 analytically ! ! A11 A(3,7,8) 120.0688 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 120.0436 calculate D2E/DX2 analytically ! ! A13 A(5,9,10) 110.2656 calculate D2E/DX2 analytically ! ! A14 A(5,9,11) 108.0614 calculate D2E/DX2 analytically ! ! A15 A(5,9,12) 110.5385 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.6334 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.6117 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.722 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 110.5385 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 110.2656 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 108.0614 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 108.6117 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.722 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 109.6334 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -4.2843 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 176.4621 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) 174.2995 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,7) -4.9542 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) -144.0834 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) -23.975 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) 95.8362 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,9) 37.3331 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) 157.4415 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) -82.7473 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,5) -12.8327 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,8) 167.9138 calculate D2E/DX2 analytically ! ! D13 D(4,3,7,5) 167.9138 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -11.3396 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,3) 176.4621 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) -4.2843 calculate D2E/DX2 analytically ! ! D17 D(9,5,7,3) -4.9542 calculate D2E/DX2 analytically ! ! D18 D(9,5,7,8) 174.2995 calculate D2E/DX2 analytically ! ! D19 D(6,5,9,10) -23.975 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,11) 95.8362 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,12) -144.0834 calculate D2E/DX2 analytically ! ! D22 D(7,5,9,10) 157.4415 calculate D2E/DX2 analytically ! ! D23 D(7,5,9,11) -82.7473 calculate D2E/DX2 analytically ! ! D24 D(7,5,9,12) 37.3331 calculate D2E/DX2 analytically ! ! D25 D(5,9,12,1) -51.5413 calculate D2E/DX2 analytically ! ! D26 D(5,9,12,13) -172.6366 calculate D2E/DX2 analytically ! ! D27 D(5,9,12,14) 67.5379 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) -172.6366 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 66.2681 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -53.5574 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) 67.5379 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -53.5574 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -173.3829 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -6.360642 1.434968 -0.083499 2 1 0 -7.402113 1.676483 -0.039811 3 6 0 -5.431653 2.333167 0.326127 4 1 0 -5.732434 3.313732 0.630959 5 6 0 -3.578628 0.646569 0.189369 6 1 0 -2.544806 0.375473 0.138195 7 6 0 -3.939633 1.944981 0.335574 8 1 0 -3.190740 2.697435 0.469264 9 6 0 -4.669972 -0.435936 0.130826 10 1 0 -4.298402 -1.310607 -0.360892 11 1 0 -4.950008 -0.679300 1.134446 12 6 0 -5.900135 0.077782 -0.642296 13 1 0 -6.684647 -0.644552 -0.554684 14 1 0 -5.648368 0.211820 -1.673580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355572 2.108994 0.000000 4 H 2.105908 2.432764 1.070000 0.000000 5 C 2.904416 3.966394 2.509386 3.456536 0.000000 6 H 3.966394 5.031674 3.493103 4.363159 1.070000 7 C 2.509386 3.493103 1.541719 2.274833 1.355572 8 H 3.456536 4.363159 2.274833 2.620339 2.105908 9 C 2.530727 3.457748 2.878581 3.929245 1.538270 10 H 3.444991 4.319585 3.877285 4.942138 2.156710 11 H 2.818405 3.597417 3.155997 4.099999 2.128798 12 C 1.538270 2.274812 2.498816 3.481476 2.530727 13 H 2.156710 2.483355 3.348527 4.240338 3.444991 14 H 2.128798 2.808925 2.923338 3.865207 2.818405 6 7 8 9 10 6 H 0.000000 7 C 2.108994 0.000000 8 H 2.432764 1.070000 0.000000 9 C 2.274812 2.498816 3.481476 0.000000 10 H 2.483355 3.348527 4.240338 1.070000 0.000000 11 H 2.808925 2.923338 3.865207 1.070000 1.749050 12 C 3.457748 2.878581 3.929245 1.541079 2.138308 13 H 4.319585 3.877285 4.942138 2.138308 2.485025 14 H 3.597417 3.155997 4.099999 2.152377 2.421434 11 12 13 14 11 H 0.000000 12 C 2.152377 0.000000 13 H 2.421434 1.070000 0.000000 14 H 3.027674 1.070000 1.749050 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 -0.147156 1.444733 0.100159 2 1 0 -0.405672 2.482915 0.084430 3 6 0 -0.147156 0.756684 1.268133 4 1 0 -0.339301 1.265472 2.189607 5 6 0 0.147156 -1.444733 0.100159 6 1 0 0.405672 -2.482915 0.084430 7 6 0 0.147156 -0.756684 1.268133 8 1 0 0.339301 -1.265472 2.189607 9 6 0 -0.260148 -0.725296 -1.197064 10 1 0 0.146287 -1.233871 -2.046217 11 1 0 -1.328568 -0.725679 -1.255194 12 6 0 0.260148 0.725296 -1.197064 13 1 0 -0.146287 1.233871 -2.046217 14 1 0 1.328568 0.725679 -1.255194 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005142 4.9030826 2.6467008 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.3698809250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 15 Cut=1.00D-07 Err=3.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.510118669459E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876921. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 21 RMS=1.62D-02 Max=7.97D-02 NDo= 21 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=1.91D-03 Max=2.07D-02 NDo= 24 LinEq1: Iter= 2 NonCon= 21 RMS=2.92D-04 Max=3.24D-03 NDo= 24 LinEq1: Iter= 3 NonCon= 21 RMS=4.04D-05 Max=3.16D-04 NDo= 24 LinEq1: Iter= 4 NonCon= 21 RMS=5.47D-06 Max=3.93D-05 NDo= 24 LinEq1: Iter= 5 NonCon= 21 RMS=7.79D-07 Max=6.56D-06 NDo= 24 LinEq1: Iter= 6 NonCon= 20 RMS=8.63D-08 Max=4.89D-07 NDo= 24 LinEq1: Iter= 7 NonCon= 8 RMS=1.26D-08 Max=7.03D-08 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=8.54D-09 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 Alpha occ. eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 Alpha occ. eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16638 0.16966 0.17764 0.18476 Alpha virt. eigenvalues -- 0.18540 0.19123 0.19860 0.21090 0.21165 Alpha virt. eigenvalues -- 0.22319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166491 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872161 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140273 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166491 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872161 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140273 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872104 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.124327 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.916084 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.908560 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124327 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.916084 0.000000 14 H 0.000000 0.908560 Mulliken charges: 1 1 C -0.166491 2 H 0.127839 3 C -0.140273 4 H 0.127896 5 C -0.166491 6 H 0.127839 7 C -0.140273 8 H 0.127896 9 C -0.124327 10 H 0.083916 11 H 0.091440 12 C -0.124327 13 H 0.083916 14 H 0.091440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038652 3 C -0.012377 5 C -0.038652 7 C -0.012377 9 C 0.051029 12 C 0.051029 APT charges: 1 1 C -0.166491 2 H 0.127839 3 C -0.140273 4 H 0.127896 5 C -0.166491 6 H 0.127839 7 C -0.140273 8 H 0.127896 9 C -0.124327 10 H 0.083916 11 H 0.091440 12 C -0.124327 13 H 0.083916 14 H 0.091440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038652 3 C -0.012377 5 C -0.038652 7 C -0.012377 9 C 0.051029 12 C 0.051029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698809250D+02 E-N=-2.207552433142D+02 KE=-2.017325234843D+01 Symmetry A KE=-1.155693103974D+01 Symmetry B KE=-8.616321308689D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 15.349 -2.947 39.532 0.000 0.000 47.556 Calling FoFJK, ICntrl= 100147 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 0.051889446 -0.016574863 -0.004470555 2 1 -0.018696032 -0.001210098 -0.003640679 3 6 0.049061926 -0.047603476 -0.011746484 4 1 0.002624233 0.017498915 0.008191594 5 6 -0.053850716 0.008989884 0.002551250 6 1 0.015510712 -0.011108745 0.000523516 7 6 -0.066388569 -0.019405241 -0.005209416 8 1 0.006636042 0.018314092 0.000870537 9 6 0.014799372 0.061911844 -0.025829209 10 1 0.013640282 -0.028066779 -0.015644622 11 1 -0.008740983 -0.008136496 0.033932919 12 6 0.012273526 0.042789353 0.052322822 13 1 -0.026672395 -0.022333359 0.002891360 14 1 0.007913155 0.004934971 -0.034743033 ------------------------------------------------------------------- Cartesian Forces: Max 0.066388569 RMS 0.027407579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068542024 RMS 0.014721109 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00291 0.00674 0.01037 0.01613 0.02012 Eigenvalues --- 0.02631 0.02795 0.04000 0.04137 0.04248 Eigenvalues --- 0.05136 0.07670 0.07990 0.08303 0.09563 Eigenvalues --- 0.10173 0.10733 0.10951 0.11176 0.15705 Eigenvalues --- 0.16557 0.17567 0.27888 0.31583 0.33135 Eigenvalues --- 0.35451 0.40131 0.40137 0.40662 0.40791 Eigenvalues --- 0.41305 0.41358 0.44381 0.46553 0.67647 Eigenvalues --- 0.73641 RFO step: Lambda=-3.92886497D-02 EMin= 2.91339432D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.03675031 RMS(Int)= 0.00047948 Iteration 2 RMS(Cart)= 0.00044984 RMS(Int)= 0.00010175 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010174 ClnCor: largest displacement from symmetrization is 8.52D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01778 0.00000 0.04176 0.04176 2.06377 R2 2.56166 -0.01983 0.00000 -0.01605 -0.01600 2.54566 R3 2.90691 -0.03711 0.00000 -0.08777 -0.08784 2.81906 R4 2.02201 0.01763 0.00000 0.04445 0.04445 2.06646 R5 2.91343 -0.06854 0.00000 -0.18428 -0.18415 2.72928 R6 2.02201 0.01778 0.00000 0.04176 0.04176 2.06377 R7 2.56166 -0.01983 0.00000 -0.01605 -0.01600 2.54566 R8 2.90691 -0.03711 0.00000 -0.08777 -0.08784 2.81906 R9 2.02201 0.01763 0.00000 0.04445 0.04445 2.06646 R10 2.02201 0.03487 0.00000 0.07164 0.07164 2.09365 R11 2.02201 0.03597 0.00000 0.07787 0.07787 2.09987 R12 2.91222 -0.01516 0.00000 -0.03099 -0.03106 2.88116 R13 2.02201 0.03487 0.00000 0.07164 0.07164 2.09365 R14 2.02201 0.03597 0.00000 0.07787 0.07787 2.09987 A1 2.10034 0.00519 0.00000 0.02619 0.02620 2.12654 A2 2.10060 -0.00829 0.00000 -0.03872 -0.03870 2.06189 A3 2.08198 0.00308 0.00000 0.01246 0.01244 2.09442 A4 2.09516 0.00714 0.00000 0.02400 0.02392 2.11908 A5 2.09236 0.00211 0.00000 0.00506 0.00521 2.09757 A6 2.09560 -0.00925 0.00000 -0.02901 -0.02909 2.06651 A7 2.10034 0.00519 0.00000 0.02619 0.02620 2.12654 A8 2.10060 -0.00829 0.00000 -0.03872 -0.03870 2.06189 A9 2.08198 0.00308 0.00000 0.01246 0.01244 2.09442 A10 2.09236 0.00211 0.00000 0.00506 0.00521 2.09757 A11 2.09560 -0.00925 0.00000 -0.02901 -0.02909 2.06651 A12 2.09516 0.00714 0.00000 0.02400 0.02392 2.11908 A13 1.92450 0.00205 0.00000 0.01307 0.01307 1.93757 A14 1.88603 -0.00022 0.00000 -0.00308 -0.00300 1.88302 A15 1.92926 -0.00542 0.00000 -0.00394 -0.00434 1.92492 A16 1.91346 -0.00080 0.00000 -0.01811 -0.01808 1.89538 A17 1.89563 0.00265 0.00000 0.01662 0.01664 1.91227 A18 1.91501 0.00173 0.00000 -0.00501 -0.00494 1.91007 A19 1.92926 -0.00542 0.00000 -0.00394 -0.00434 1.92492 A20 1.92450 0.00205 0.00000 0.01307 0.01307 1.93757 A21 1.88603 -0.00022 0.00000 -0.00308 -0.00300 1.88302 A22 1.89563 0.00265 0.00000 0.01662 0.01664 1.91227 A23 1.91501 0.00173 0.00000 -0.00501 -0.00494 1.91007 A24 1.91346 -0.00080 0.00000 -0.01811 -0.01808 1.89538 D1 -0.07477 0.00055 0.00000 0.01699 0.01715 -0.05763 D2 3.07984 0.00134 0.00000 0.01252 0.01255 3.09240 D3 3.04210 -0.00072 0.00000 0.01357 0.01376 3.05586 D4 -0.08647 0.00007 0.00000 0.00910 0.00917 -0.07730 D5 -2.51473 -0.00129 0.00000 -0.02853 -0.02848 -2.54321 D6 -0.41844 -0.00014 0.00000 -0.00190 -0.00184 -0.42028 D7 1.67266 -0.00004 0.00000 -0.01815 -0.01807 1.65459 D8 0.65159 -0.00021 0.00000 -0.02605 -0.02613 0.62546 D9 2.74787 0.00094 0.00000 0.00058 0.00051 2.74838 D10 -1.44421 0.00103 0.00000 -0.01567 -0.01572 -1.45994 D11 -0.22397 -0.00270 0.00000 -0.00516 -0.00502 -0.22900 D12 2.93065 -0.00203 0.00000 -0.01003 -0.00987 2.92078 D13 2.93065 -0.00203 0.00000 -0.01003 -0.00987 2.92078 D14 -0.19791 -0.00136 0.00000 -0.01491 -0.01472 -0.21263 D15 3.07984 0.00134 0.00000 0.01252 0.01255 3.09240 D16 -0.07477 0.00055 0.00000 0.01699 0.01715 -0.05763 D17 -0.08647 0.00007 0.00000 0.00910 0.00917 -0.07730 D18 3.04210 -0.00072 0.00000 0.01357 0.01376 3.05586 D19 -0.41844 -0.00014 0.00000 -0.00190 -0.00184 -0.42028 D20 1.67266 -0.00004 0.00000 -0.01815 -0.01807 1.65459 D21 -2.51473 -0.00129 0.00000 -0.02853 -0.02848 -2.54321 D22 2.74787 0.00094 0.00000 0.00058 0.00051 2.74838 D23 -1.44421 0.00103 0.00000 -0.01567 -0.01572 -1.45994 D24 0.65159 -0.00021 0.00000 -0.02605 -0.02613 0.62546 D25 -0.89957 0.00353 0.00000 0.04184 0.04185 -0.85772 D26 -3.01308 0.00265 0.00000 0.01751 0.01751 -2.99557 D27 1.17876 0.00099 0.00000 0.03245 0.03245 1.21120 D28 -3.01308 0.00265 0.00000 0.01751 0.01751 -2.99557 D29 1.15660 0.00178 0.00000 -0.00682 -0.00683 1.14976 D30 -0.93475 0.00012 0.00000 0.00812 0.00810 -0.92665 D31 1.17876 0.00099 0.00000 0.03245 0.03245 1.21120 D32 -0.93475 0.00012 0.00000 0.00812 0.00810 -0.92665 D33 -3.02610 -0.00154 0.00000 0.02306 0.02304 -3.00306 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.126405 0.001800 NO RMS Displacement 0.036936 0.001200 NO Predicted change in Energy=-2.152481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.316076 1.420240 -0.085278 2 1 0 -7.383376 1.650274 -0.060055 3 6 0 -5.388051 2.307164 0.323167 4 1 0 -5.665544 3.314146 0.646854 5 6 0 -3.624865 0.654832 0.189512 6 1 0 -2.575655 0.354838 0.146586 7 6 0 -3.990312 1.943611 0.331607 8 1 0 -3.247692 2.735454 0.463095 9 6 0 -4.665035 -0.412369 0.122074 10 1 0 -4.272953 -1.318073 -0.381353 11 1 0 -4.947696 -0.679780 1.162925 12 6 0 -5.894725 0.094235 -0.623418 13 1 0 -6.712870 -0.647808 -0.536936 14 1 0 -5.647331 0.225254 -1.698782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092100 0.000000 3 C 1.347105 2.135342 0.000000 4 H 2.132156 2.493821 1.093521 0.000000 5 C 2.811401 3.896100 2.420101 3.383117 0.000000 6 H 3.896100 4.983477 3.428167 4.307573 1.092100 7 C 2.420101 3.428167 1.444270 2.187269 1.347105 8 H 3.383117 4.307573 2.187269 2.492921 2.132156 9 C 2.475356 3.417169 2.821179 3.894012 1.491784 10 H 3.429340 4.311502 3.857738 4.945096 2.153663 11 H 2.800100 3.585717 3.133838 4.090609 2.116272 12 C 1.491784 2.225920 2.459633 3.468997 2.475356 13 H 2.153663 2.440938 3.350639 4.265599 3.429340 14 H 2.116272 2.780281 2.913735 3.878607 2.800100 6 7 8 9 10 6 H 0.000000 7 C 2.135342 0.000000 8 H 2.493821 1.093521 0.000000 9 C 2.225920 2.459633 3.468997 0.000000 10 H 2.440938 3.350639 4.265599 1.107911 0.000000 11 H 2.780281 2.913735 3.878607 1.111205 1.802080 12 C 3.417169 2.821179 3.894012 1.524645 2.164106 13 H 4.311502 3.857738 4.945096 2.164106 2.535084 14 H 3.585717 3.133838 4.090609 2.164944 2.450794 11 12 13 14 11 H 0.000000 12 C 2.164944 0.000000 13 H 2.450794 1.107911 0.000000 14 H 3.081873 1.111205 1.802080 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 0.045196 1.404974 0.095975 2 1 0 -0.064629 2.490900 0.058776 3 6 0 -0.045196 0.720720 1.252832 4 1 0 -0.179623 1.233450 2.209296 5 6 0 -0.045196 -1.404974 0.095975 6 1 0 0.064629 -2.490900 0.058776 7 6 0 0.045196 -0.720720 1.252832 8 1 0 0.179623 -1.233450 2.209296 9 6 0 -0.337685 -0.683450 -1.176532 10 1 0 0.006865 -1.267524 -2.052666 11 1 0 -1.438696 -0.551943 -1.249054 12 6 0 0.337685 0.683450 -1.176532 13 1 0 -0.006865 1.267524 -2.052666 14 1 0 1.438696 0.551943 -1.249054 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1803170 5.1035819 2.7523235 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.3329866148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\cylcohexdiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997902 0.000000 0.000000 0.064737 Ang= 7.42 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=4.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.307494936906E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0015 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 0.005822780 0.000215672 -0.000638144 2 1 -0.003965557 0.000090289 -0.002259068 3 6 -0.007876490 -0.002109754 -0.001452086 4 1 -0.000000471 0.003818694 0.002691096 5 6 -0.005109493 0.002542882 0.001336169 6 1 0.003276541 -0.002754974 0.001584795 7 6 0.005812351 -0.005873057 -0.000567886 8 1 0.002058066 0.004138810 -0.000677527 9 6 0.002106367 0.010511226 -0.009034147 10 1 0.003013495 -0.006343725 -0.003235465 11 1 -0.001839402 -0.003873551 0.007602545 12 6 0.001904020 0.004998467 0.012958723 13 1 -0.005932486 -0.004945124 0.000378932 14 1 0.000730278 -0.000415854 -0.008687937 ------------------------------------------------------------------- Cartesian Forces: Max 0.012958723 RMS 0.004771623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008521266 RMS 0.002472952 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.03D-02 DEPred=-2.15D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5381D-01 Trust test= 9.41D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00674 0.01037 0.01612 0.02011 Eigenvalues --- 0.02630 0.02795 0.03999 0.04136 0.04248 Eigenvalues --- 0.05136 0.07664 0.07997 0.08303 0.09562 Eigenvalues --- 0.10105 0.10733 0.10959 0.11176 0.15718 Eigenvalues --- 0.16551 0.17561 0.29387 0.31576 0.33781 Eigenvalues --- 0.37605 0.40129 0.40137 0.40671 0.40791 Eigenvalues --- 0.41305 0.41499 0.44380 0.45422 0.67644 Eigenvalues --- 0.74939 RFO step: Lambda=-2.97176637D-03 EMin= 2.91542493D-03 Quartic linear search produced a step of 0.07187. Iteration 1 RMS(Cart)= 0.05732151 RMS(Int)= 0.00196788 Iteration 2 RMS(Cart)= 0.00218057 RMS(Int)= 0.00054640 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00054639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054639 ClnCor: largest displacement from symmetrization is 6.66D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06377 0.00384 0.00300 0.00940 0.01240 2.07617 R2 2.54566 -0.00020 -0.00115 -0.00579 -0.00668 2.53898 R3 2.81906 -0.00087 -0.00631 -0.00547 -0.01203 2.80704 R4 2.06646 0.00431 0.00319 0.00696 0.01015 2.07661 R5 2.72928 0.00748 -0.01324 0.04060 0.02787 2.75715 R6 2.06377 0.00384 0.00300 0.00940 0.01240 2.07617 R7 2.54566 -0.00020 -0.00115 -0.00579 -0.00668 2.53898 R8 2.81906 -0.00087 -0.00631 -0.00547 -0.01203 2.80704 R9 2.06646 0.00431 0.00319 0.00696 0.01015 2.07661 R10 2.09365 0.00772 0.00515 0.01698 0.02213 2.11577 R11 2.09987 0.00852 0.00560 0.01910 0.02470 2.12457 R12 2.88116 0.00030 -0.00223 -0.00632 -0.00903 2.87213 R13 2.09365 0.00772 0.00515 0.01698 0.02213 2.11577 R14 2.09987 0.00852 0.00560 0.01910 0.02470 2.12457 A1 2.12654 0.00143 0.00188 0.00485 0.00733 2.13387 A2 2.06189 -0.00187 -0.00278 -0.02298 -0.02516 2.03673 A3 2.09442 0.00045 0.00089 0.01785 0.01749 2.11191 A4 2.11908 0.00174 0.00172 0.01688 0.01884 2.13792 A5 2.09757 -0.00087 0.00037 -0.00252 -0.00269 2.09488 A6 2.06651 -0.00087 -0.00209 -0.01428 -0.01613 2.05038 A7 2.12654 0.00143 0.00188 0.00485 0.00733 2.13387 A8 2.06189 -0.00187 -0.00278 -0.02298 -0.02516 2.03673 A9 2.09442 0.00045 0.00089 0.01785 0.01749 2.11191 A10 2.09757 -0.00087 0.00037 -0.00252 -0.00269 2.09488 A11 2.06651 -0.00087 -0.00209 -0.01428 -0.01613 2.05038 A12 2.11908 0.00174 0.00172 0.01688 0.01884 2.13792 A13 1.93757 -0.00025 0.00094 -0.00597 -0.00446 1.93311 A14 1.88302 -0.00029 -0.00022 -0.00222 -0.00198 1.88105 A15 1.92492 0.00114 -0.00031 0.03242 0.02976 1.95468 A16 1.89538 -0.00051 -0.00130 -0.02027 -0.02192 1.87347 A17 1.91227 0.00054 0.00120 -0.00225 -0.00041 1.91187 A18 1.91007 -0.00069 -0.00036 -0.00254 -0.00257 1.90751 A19 1.92492 0.00114 -0.00031 0.03242 0.02976 1.95468 A20 1.93757 -0.00025 0.00094 -0.00597 -0.00446 1.93311 A21 1.88302 -0.00029 -0.00022 -0.00222 -0.00198 1.88105 A22 1.91227 0.00054 0.00120 -0.00225 -0.00041 1.91187 A23 1.91007 -0.00069 -0.00036 -0.00254 -0.00257 1.90751 A24 1.89538 -0.00051 -0.00130 -0.02027 -0.02192 1.87347 D1 -0.05763 0.00073 0.00123 0.04863 0.05003 -0.00760 D2 3.09240 0.00037 0.00090 0.03695 0.03777 3.13016 D3 3.05586 0.00078 0.00099 0.03607 0.03730 3.09316 D4 -0.07730 0.00041 0.00066 0.02439 0.02503 -0.05227 D5 -2.54321 -0.00131 -0.00205 -0.10049 -0.10261 -2.64582 D6 -0.42028 -0.00001 -0.00013 -0.08533 -0.08560 -0.50588 D7 1.65459 -0.00096 -0.00130 -0.11486 -0.11587 1.53871 D8 0.62546 -0.00140 -0.00188 -0.08881 -0.09103 0.53442 D9 2.74838 -0.00010 0.00004 -0.07364 -0.07402 2.67436 D10 -1.45994 -0.00105 -0.00113 -0.10317 -0.10429 -1.56423 D11 -0.22900 0.00018 -0.00036 0.01335 0.01319 -0.21581 D12 2.92078 -0.00019 -0.00071 0.00186 0.00136 2.92214 D13 2.92078 -0.00019 -0.00071 0.00186 0.00136 2.92214 D14 -0.21263 -0.00056 -0.00106 -0.00962 -0.01047 -0.22310 D15 3.09240 0.00037 0.00090 0.03695 0.03777 3.13016 D16 -0.05763 0.00073 0.00123 0.04863 0.05003 -0.00760 D17 -0.07730 0.00041 0.00066 0.02439 0.02503 -0.05227 D18 3.05586 0.00078 0.00099 0.03607 0.03730 3.09316 D19 -0.42028 -0.00001 -0.00013 -0.08533 -0.08560 -0.50588 D20 1.65459 -0.00096 -0.00130 -0.11486 -0.11587 1.53871 D21 -2.54321 -0.00131 -0.00205 -0.10049 -0.10261 -2.64582 D22 2.74838 -0.00010 0.00004 -0.07364 -0.07402 2.67436 D23 -1.45994 -0.00105 -0.00113 -0.10317 -0.10429 -1.56423 D24 0.62546 -0.00140 -0.00188 -0.08881 -0.09103 0.53442 D25 -0.85772 0.00115 0.00301 0.11393 0.11725 -0.74046 D26 -2.99557 0.00034 0.00126 0.10161 0.10314 -2.89243 D27 1.21120 0.00106 0.00233 0.12920 0.13150 1.34270 D28 -2.99557 0.00034 0.00126 0.10161 0.10314 -2.89243 D29 1.14976 -0.00046 -0.00049 0.08929 0.08903 1.23880 D30 -0.92665 0.00025 0.00058 0.11688 0.11739 -0.80926 D31 1.21120 0.00106 0.00233 0.12920 0.13150 1.34270 D32 -0.92665 0.00025 0.00058 0.11688 0.11739 -0.80926 D33 -3.00306 0.00097 0.00166 0.14447 0.14574 -2.85732 Item Value Threshold Converged? Maximum Force 0.008521 0.000450 NO RMS Force 0.002473 0.000300 NO Maximum Displacement 0.194571 0.001800 NO RMS Displacement 0.057114 0.001200 NO Predicted change in Energy=-2.126814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.310975 1.437300 -0.103804 2 1 0 -7.382750 1.676482 -0.137696 3 6 0 -5.390968 2.324301 0.310921 4 1 0 -5.654613 3.341215 0.633319 5 6 0 -3.623705 0.661986 0.214165 6 1 0 -2.573206 0.340522 0.227236 7 6 0 -3.981321 1.949967 0.349798 8 1 0 -3.246518 2.755198 0.488476 9 6 0 -4.647279 -0.407236 0.089519 10 1 0 -4.239128 -1.283397 -0.475550 11 1 0 -4.898607 -0.764260 1.125552 12 6 0 -5.911801 0.091731 -0.590197 13 1 0 -6.737738 -0.647844 -0.433974 14 1 0 -5.733573 0.166052 -1.697766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098662 0.000000 3 C 1.343570 2.141991 0.000000 4 H 2.144540 2.520369 1.098892 0.000000 5 C 2.814895 3.909403 2.428141 3.388000 0.000000 6 H 3.909403 5.004966 3.447052 4.320201 1.098662 7 C 2.428141 3.447052 1.459020 2.194507 1.343570 8 H 3.388000 4.320201 2.194507 2.482603 2.144540 9 C 2.491500 3.446203 2.839610 3.919353 1.485420 10 H 3.439904 4.330981 3.867913 4.961877 2.153826 11 H 2.890151 3.704591 3.231912 4.203424 2.119004 12 C 1.485420 2.209046 2.463260 3.481707 2.491500 13 H 2.153826 2.430291 3.346985 4.269059 3.439904 14 H 2.119004 2.726720 2.968205 3.939778 2.890151 6 7 8 9 10 6 H 0.000000 7 C 2.141991 0.000000 8 H 2.520369 1.098892 0.000000 9 C 2.209046 2.463260 3.481707 0.000000 10 H 2.430291 3.346985 4.269059 1.119620 0.000000 11 H 2.726720 2.968205 3.939778 1.124276 1.807745 12 C 3.446203 2.839610 3.919353 1.519868 2.168400 13 H 4.330981 3.867913 4.961877 2.168400 2.578509 14 H 3.704591 3.231912 4.203424 2.168659 2.414141 11 12 13 14 11 H 0.000000 12 C 2.168659 0.000000 13 H 2.414141 1.119620 0.000000 14 H 3.087681 1.124276 1.807745 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 0.042804 1.406797 0.102767 2 1 0 -0.027540 2.502332 0.059016 3 6 0 -0.042804 0.728253 1.259240 4 1 0 -0.180895 1.228050 2.228105 5 6 0 -0.042804 -1.406797 0.102767 6 1 0 0.027540 -2.502332 0.059016 7 6 0 0.042804 -0.728253 1.259240 8 1 0 0.180895 -1.228050 2.228105 9 6 0 -0.290569 -0.702189 -1.181217 10 1 0 0.132235 -1.282455 -2.040330 11 1 0 -1.403218 -0.643756 -1.331535 12 6 0 0.290569 0.702189 -1.181217 13 1 0 -0.132235 1.282455 -2.040330 14 1 0 1.403218 0.643756 -1.331535 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1539084 5.0835453 2.7159703 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.0357547997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\cylcohexdiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 -0.007584 Ang= -0.87 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=3.73D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.287007384687E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0014 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 -0.000310604 0.001283731 -0.000226425 2 1 -0.000071640 0.000417537 -0.000592413 3 6 0.005559937 -0.001272347 0.000686774 4 1 -0.000037701 -0.000133169 0.000164007 5 6 0.000834716 0.000743210 0.000739323 6 1 0.000185555 0.000023017 0.000703891 7 6 -0.005404876 0.001872023 -0.000535031 8 1 -0.000008676 -0.000046189 -0.000209391 9 6 -0.000318554 0.000162790 -0.001231132 10 1 0.000471316 -0.000248702 -0.000836060 11 1 -0.000009848 -0.001229772 0.000667540 12 6 0.000212872 -0.000571504 0.001127710 13 1 -0.000626058 -0.000349746 0.000684629 14 1 -0.000476438 -0.000650879 -0.001143421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005559937 RMS 0.001379446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005040129 RMS 0.000748302 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 Update second derivatives using D2CorX and points 2 3 DE= -2.05D-03 DEPred=-2.13D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5307D+00 Trust test= 9.63D-01 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00674 0.01039 0.01616 0.02009 Eigenvalues --- 0.02627 0.02793 0.03997 0.04113 0.04247 Eigenvalues --- 0.05102 0.07643 0.07996 0.08300 0.09555 Eigenvalues --- 0.10551 0.10732 0.10952 0.11175 0.15943 Eigenvalues --- 0.16534 0.17518 0.31573 0.32665 0.33706 Eigenvalues --- 0.35737 0.40137 0.40144 0.40789 0.41013 Eigenvalues --- 0.41305 0.42588 0.44379 0.44741 0.67630 Eigenvalues --- 0.74831 RFO step: Lambda=-1.02428167D-03 EMin= 2.69929298D-03 Quartic linear search produced a step of 0.35650. Iteration 1 RMS(Cart)= 0.06784862 RMS(Int)= 0.00247234 Iteration 2 RMS(Cart)= 0.00280890 RMS(Int)= 0.00077833 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00077833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077833 ClnCor: largest displacement from symmetrization is 6.22D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07617 0.00018 0.00442 -0.00213 0.00229 2.07846 R2 2.53898 0.00057 -0.00238 0.00282 0.00081 2.53979 R3 2.80704 0.00130 -0.00429 0.00492 0.00035 2.80739 R4 2.07661 -0.00007 0.00362 -0.00133 0.00229 2.07890 R5 2.75715 -0.00504 0.00994 -0.03307 -0.02246 2.73469 R6 2.07617 0.00018 0.00442 -0.00213 0.00229 2.07846 R7 2.53898 0.00057 -0.00238 0.00282 0.00081 2.53979 R8 2.80704 0.00130 -0.00429 0.00492 0.00035 2.80739 R9 2.07661 -0.00007 0.00362 -0.00133 0.00229 2.07890 R10 2.11577 0.00079 0.00789 -0.00196 0.00592 2.12170 R11 2.12457 0.00101 0.00881 -0.00383 0.00498 2.12955 R12 2.87213 0.00036 -0.00322 0.00128 -0.00268 2.86945 R13 2.11577 0.00079 0.00789 -0.00196 0.00592 2.12170 R14 2.12457 0.00101 0.00881 -0.00383 0.00498 2.12955 A1 2.13387 -0.00010 0.00261 -0.00728 -0.00382 2.13005 A2 2.03673 0.00020 -0.00897 0.00001 -0.00812 2.02860 A3 2.11191 -0.00009 0.00623 0.00708 0.01158 2.12349 A4 2.13792 -0.00039 0.00672 -0.01435 -0.00724 2.13068 A5 2.09488 0.00071 -0.00096 0.00788 0.00612 2.10100 A6 2.05038 -0.00032 -0.00575 0.00647 0.00111 2.05149 A7 2.13387 -0.00010 0.00261 -0.00728 -0.00382 2.13005 A8 2.03673 0.00020 -0.00897 0.00001 -0.00812 2.02860 A9 2.11191 -0.00009 0.00623 0.00708 0.01158 2.12349 A10 2.09488 0.00071 -0.00096 0.00788 0.00612 2.10100 A11 2.05038 -0.00032 -0.00575 0.00647 0.00111 2.05149 A12 2.13792 -0.00039 0.00672 -0.01435 -0.00724 2.13068 A13 1.93311 0.00038 -0.00159 -0.01021 -0.01086 1.92226 A14 1.88105 -0.00008 -0.00070 0.00119 0.00123 1.88228 A15 1.95468 -0.00046 0.01061 0.01491 0.02223 1.97692 A16 1.87347 -0.00018 -0.00781 -0.00085 -0.00913 1.86434 A17 1.91187 0.00016 -0.00015 -0.00872 -0.00767 1.90419 A18 1.90751 0.00019 -0.00091 0.00343 0.00292 1.91042 A19 1.95468 -0.00046 0.01061 0.01491 0.02223 1.97692 A20 1.93311 0.00038 -0.00159 -0.01021 -0.01086 1.92226 A21 1.88105 -0.00008 -0.00070 0.00119 0.00123 1.88228 A22 1.91187 0.00016 -0.00015 -0.00872 -0.00767 1.90419 A23 1.90751 0.00019 -0.00091 0.00343 0.00292 1.91042 A24 1.87347 -0.00018 -0.00781 -0.00085 -0.00913 1.86434 D1 -0.00760 0.00016 0.01784 0.00566 0.02346 0.01586 D2 3.13016 0.00018 0.01346 0.00869 0.02190 -3.13112 D3 3.09316 0.00014 0.01330 -0.00003 0.01340 3.10656 D4 -0.05227 0.00016 0.00892 0.00301 0.01185 -0.04042 D5 -2.64582 -0.00039 -0.03658 -0.06613 -0.10294 -2.74876 D6 -0.50588 -0.00024 -0.03052 -0.07420 -0.10508 -0.61096 D7 1.53871 -0.00029 -0.04131 -0.08019 -0.12125 1.41746 D8 0.53442 -0.00036 -0.03245 -0.06057 -0.09351 0.44092 D9 2.67436 -0.00021 -0.02639 -0.06863 -0.09565 2.57871 D10 -1.56423 -0.00027 -0.03718 -0.07463 -0.11182 -1.67605 D11 -0.21581 -0.00006 0.00470 0.02936 0.03430 -0.18151 D12 2.92214 -0.00004 0.00049 0.03220 0.03279 2.95493 D13 2.92214 -0.00004 0.00049 0.03220 0.03279 2.95493 D14 -0.22310 -0.00002 -0.00373 0.03503 0.03129 -0.19181 D15 3.13016 0.00018 0.01346 0.00869 0.02190 -3.13112 D16 -0.00760 0.00016 0.01784 0.00566 0.02346 0.01586 D17 -0.05227 0.00016 0.00892 0.00301 0.01185 -0.04042 D18 3.09316 0.00014 0.01330 -0.00003 0.01340 3.10656 D19 -0.50588 -0.00024 -0.03052 -0.07420 -0.10508 -0.61096 D20 1.53871 -0.00029 -0.04131 -0.08019 -0.12125 1.41746 D21 -2.64582 -0.00039 -0.03658 -0.06613 -0.10294 -2.74876 D22 2.67436 -0.00021 -0.02639 -0.06863 -0.09565 2.57871 D23 -1.56423 -0.00027 -0.03718 -0.07463 -0.11182 -1.67605 D24 0.53442 -0.00036 -0.03245 -0.06057 -0.09351 0.44092 D25 -0.74046 0.00091 0.04180 0.08827 0.13014 -0.61032 D26 -2.89243 0.00063 0.03677 0.09730 0.13431 -2.75812 D27 1.34270 0.00065 0.04688 0.10138 0.14803 1.49073 D28 -2.89243 0.00063 0.03677 0.09730 0.13431 -2.75812 D29 1.23880 0.00035 0.03174 0.10634 0.13847 1.37727 D30 -0.80926 0.00037 0.04185 0.11042 0.15219 -0.65707 D31 1.34270 0.00065 0.04688 0.10138 0.14803 1.49073 D32 -0.80926 0.00037 0.04185 0.11042 0.15219 -0.65707 D33 -2.85732 0.00039 0.05196 0.11450 0.16592 -2.69141 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.238588 0.001800 NO RMS Displacement 0.067566 0.001200 NO Predicted change in Energy=-6.889791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.303064 1.454142 -0.125164 2 1 0 -7.367653 1.717609 -0.208598 3 6 0 -5.380193 2.338164 0.290939 4 1 0 -5.644862 3.365238 0.582997 5 6 0 -3.625451 0.668988 0.241558 6 1 0 -2.575916 0.347303 0.310261 7 6 0 -3.986795 1.956606 0.374968 8 1 0 -3.249954 2.755600 0.544978 9 6 0 -4.631572 -0.408195 0.056030 10 1 0 -4.207821 -1.226633 -0.585197 11 1 0 -4.842544 -0.861403 1.065990 12 6 0 -5.929964 0.083190 -0.559112 13 1 0 -6.752073 -0.638971 -0.307719 14 1 0 -5.834321 0.090379 -1.681934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099876 0.000000 3 C 1.343997 2.141173 0.000000 4 H 2.141731 2.511835 1.100104 0.000000 5 C 2.814348 3.912329 2.422334 3.385906 0.000000 6 H 3.912329 5.010758 3.439167 4.312858 1.099876 7 C 2.422334 3.439167 1.447137 2.185568 1.343997 8 H 3.385906 4.312858 2.185568 2.471576 2.141731 9 C 2.508986 3.474940 2.856239 3.942492 1.485605 10 H 3.433398 4.335311 3.853549 4.951267 2.148501 11 H 2.985585 3.827800 3.335716 4.329145 2.122051 12 C 1.485605 2.204798 2.471789 3.486766 2.508986 13 H 2.148501 2.437670 3.332233 4.248880 3.433398 14 H 2.122051 2.677630 3.025061 3.986290 2.985585 6 7 8 9 10 6 H 0.000000 7 C 2.141173 0.000000 8 H 2.511835 1.100104 0.000000 9 C 2.204798 2.471789 3.486766 0.000000 10 H 2.437670 3.332233 4.248880 1.122755 0.000000 11 H 2.677630 3.025061 3.986290 1.126910 1.806290 12 C 3.474940 2.856239 3.942492 1.518448 2.163815 13 H 4.335311 3.853549 4.951267 2.163815 2.625939 14 H 3.827800 3.335716 4.329145 2.171566 2.362807 11 12 13 14 11 H 0.000000 12 C 2.171566 0.000000 13 H 2.362807 1.122755 0.000000 14 H 3.072556 1.126910 1.806290 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 0.035706 1.406721 0.111234 2 1 0 -0.005943 2.505372 0.080279 3 6 0 -0.035706 0.722687 1.265931 4 1 0 -0.154101 1.226142 2.236881 5 6 0 -0.035706 -1.406721 0.111234 6 1 0 0.005943 -2.505372 0.080279 7 6 0 0.035706 -0.722687 1.265931 8 1 0 0.154101 -1.226142 2.236881 9 6 0 -0.239589 -0.720429 -1.190479 10 1 0 0.284215 -1.281839 -2.009641 11 1 0 -1.340870 -0.749812 -1.427635 12 6 0 0.239589 0.720429 -1.190479 13 1 0 -0.284215 1.281839 -2.009641 14 1 0 1.340870 0.749812 -1.427635 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1629879 5.0551566 2.6877790 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8924786405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\cylcohexdiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000000 0.000000 -0.009457 Ang= -1.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.90D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.279636195183E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0014 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 -0.000034099 0.000075347 -0.001185498 2 1 0.000333770 0.000023997 0.000197314 3 6 -0.003628623 0.000807958 0.000101668 4 1 -0.000035738 -0.000222317 -0.000203717 5 6 -0.000072655 -0.000488206 0.001081028 6 1 -0.000260498 0.000259372 -0.000125610 7 6 0.003580800 -0.000992909 -0.000148468 8 1 -0.000093725 -0.000278362 0.000077025 9 6 0.001251384 -0.000522115 -0.000012149 10 1 0.000126780 0.000544057 -0.000031350 11 1 0.000220894 0.000177094 -0.000555631 12 6 -0.001343581 0.000165555 -0.000078075 13 1 0.000133376 0.000462065 0.000285939 14 1 -0.000178085 -0.000011536 0.000597524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003628623 RMS 0.000926490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003480721 RMS 0.000500290 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.37D-04 DEPred=-6.89D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4270D+00 1.7316D+00 Trust test= 1.07D+00 RLast= 5.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00674 0.01043 0.01638 0.02009 Eigenvalues --- 0.02626 0.02793 0.03996 0.04114 0.04245 Eigenvalues --- 0.05065 0.07642 0.07985 0.08294 0.09545 Eigenvalues --- 0.10584 0.10730 0.10995 0.11174 0.15948 Eigenvalues --- 0.16501 0.17411 0.31563 0.32735 0.34254 Eigenvalues --- 0.38085 0.40137 0.40152 0.40787 0.41082 Eigenvalues --- 0.41305 0.43857 0.44375 0.47343 0.67580 Eigenvalues --- 0.74819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.95793366D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35023 -0.35023 Iteration 1 RMS(Cart)= 0.04503074 RMS(Int)= 0.00111957 Iteration 2 RMS(Cart)= 0.00122851 RMS(Int)= 0.00046976 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00046976 ClnCor: largest displacement from symmetrization is 3.85D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07846 -0.00033 0.00080 -0.00044 0.00036 2.07882 R2 2.53979 -0.00039 0.00028 -0.00172 -0.00121 2.53858 R3 2.80739 -0.00045 0.00012 -0.00476 -0.00482 2.80256 R4 2.07890 -0.00025 0.00080 -0.00154 -0.00074 2.07815 R5 2.73469 0.00348 -0.00786 0.01393 0.00649 2.74118 R6 2.07846 -0.00033 0.00080 -0.00044 0.00036 2.07882 R7 2.53979 -0.00039 0.00028 -0.00172 -0.00121 2.53858 R8 2.80739 -0.00045 0.00012 -0.00476 -0.00482 2.80256 R9 2.07890 -0.00025 0.00080 -0.00154 -0.00074 2.07815 R10 2.12170 -0.00033 0.00207 -0.00097 0.00110 2.12280 R11 2.12955 -0.00061 0.00174 -0.00247 -0.00072 2.12883 R12 2.86945 0.00128 -0.00094 0.00354 0.00214 2.87159 R13 2.12170 -0.00033 0.00207 -0.00097 0.00110 2.12280 R14 2.12955 -0.00061 0.00174 -0.00247 -0.00072 2.12883 A1 2.13005 -0.00010 -0.00134 -0.00382 -0.00463 2.12543 A2 2.02860 0.00021 -0.00285 -0.00098 -0.00330 2.02531 A3 2.12349 -0.00011 0.00405 0.00517 0.00815 2.13164 A4 2.13068 -0.00005 -0.00254 0.00163 -0.00067 2.13000 A5 2.10100 -0.00014 0.00214 -0.00092 0.00075 2.10176 A6 2.05149 0.00019 0.00039 -0.00069 -0.00007 2.05142 A7 2.13005 -0.00010 -0.00134 -0.00382 -0.00463 2.12543 A8 2.02860 0.00021 -0.00285 -0.00098 -0.00330 2.02531 A9 2.12349 -0.00011 0.00405 0.00517 0.00815 2.13164 A10 2.10100 -0.00014 0.00214 -0.00092 0.00075 2.10176 A11 2.05149 0.00019 0.00039 -0.00069 -0.00007 2.05142 A12 2.13068 -0.00005 -0.00254 0.00163 -0.00067 2.13000 A13 1.92226 -0.00025 -0.00380 -0.00481 -0.00798 1.91428 A14 1.88228 -0.00022 0.00043 -0.00165 -0.00074 1.88154 A15 1.97692 0.00038 0.00779 0.00801 0.01384 1.99076 A16 1.86434 0.00012 -0.00320 0.00190 -0.00156 1.86277 A17 1.90419 0.00011 -0.00269 -0.00271 -0.00468 1.89951 A18 1.91042 -0.00015 0.00102 -0.00102 0.00032 1.91074 A19 1.97692 0.00038 0.00779 0.00801 0.01384 1.99076 A20 1.92226 -0.00025 -0.00380 -0.00481 -0.00798 1.91428 A21 1.88228 -0.00022 0.00043 -0.00165 -0.00074 1.88154 A22 1.90419 0.00011 -0.00269 -0.00271 -0.00468 1.89951 A23 1.91042 -0.00015 0.00102 -0.00102 0.00032 1.91074 A24 1.86434 0.00012 -0.00320 0.00190 -0.00156 1.86277 D1 0.01586 -0.00019 0.00822 -0.01221 -0.00403 0.01183 D2 -3.13112 -0.00024 0.00767 -0.00746 0.00009 -3.13103 D3 3.10656 0.00006 0.00469 -0.00304 0.00170 3.10826 D4 -0.04042 0.00001 0.00415 0.00171 0.00583 -0.03459 D5 -2.74876 -0.00018 -0.03605 -0.02292 -0.05908 -2.80785 D6 -0.61096 0.00004 -0.03680 -0.02434 -0.06136 -0.67233 D7 1.41746 -0.00008 -0.04247 -0.02559 -0.06791 1.34955 D8 0.44092 -0.00041 -0.03275 -0.03148 -0.06445 0.37647 D9 2.57871 -0.00019 -0.03350 -0.03290 -0.06673 2.51199 D10 -1.67605 -0.00031 -0.03916 -0.03416 -0.07327 -1.74932 D11 -0.18151 0.00010 0.01201 0.01454 0.02667 -0.15484 D12 2.95493 0.00006 0.01149 0.01909 0.03061 2.98555 D13 2.95493 0.00006 0.01149 0.01909 0.03061 2.98555 D14 -0.19181 0.00002 0.01096 0.02363 0.03456 -0.15725 D15 -3.13112 -0.00024 0.00767 -0.00746 0.00009 -3.13103 D16 0.01586 -0.00019 0.00822 -0.01221 -0.00403 0.01183 D17 -0.04042 0.00001 0.00415 0.00171 0.00583 -0.03459 D18 3.10656 0.00006 0.00469 -0.00304 0.00170 3.10826 D19 -0.61096 0.00004 -0.03680 -0.02434 -0.06136 -0.67233 D20 1.41746 -0.00008 -0.04247 -0.02559 -0.06791 1.34955 D21 -2.74876 -0.00018 -0.03605 -0.02292 -0.05908 -2.80785 D22 2.57871 -0.00019 -0.03350 -0.03290 -0.06673 2.51199 D23 -1.67605 -0.00031 -0.03916 -0.03416 -0.07327 -1.74932 D24 0.44092 -0.00041 -0.03275 -0.03148 -0.06445 0.37647 D25 -0.61032 0.00025 0.04558 0.04353 0.08917 -0.52115 D26 -2.75812 0.00023 0.04704 0.04618 0.09338 -2.66474 D27 1.49073 0.00011 0.05184 0.04601 0.09773 1.58846 D28 -2.75812 0.00023 0.04704 0.04618 0.09338 -2.66474 D29 1.37727 0.00021 0.04850 0.04884 0.09759 1.47486 D30 -0.65707 0.00009 0.05330 0.04867 0.10194 -0.55513 D31 1.49073 0.00011 0.05184 0.04601 0.09773 1.58846 D32 -0.65707 0.00009 0.05330 0.04867 0.10194 -0.55513 D33 -2.69141 -0.00003 0.05811 0.04850 0.10629 -2.58512 Item Value Threshold Converged? Maximum Force 0.003481 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.161144 0.001800 NO RMS Displacement 0.044966 0.001200 NO Predicted change in Energy=-1.614467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.299197 1.462935 -0.142701 2 1 0 -7.359002 1.737425 -0.250465 3 6 0 -5.378238 2.347385 0.274665 4 1 0 -5.640607 3.382273 0.538359 5 6 0 -3.626869 0.669667 0.261492 6 1 0 -2.579326 0.347752 0.357255 7 6 0 -3.986185 1.957304 0.393752 8 1 0 -3.251081 2.750662 0.592677 9 6 0 -4.620826 -0.407349 0.034484 10 1 0 -4.189112 -1.181161 -0.655971 11 1 0 -4.805096 -0.919489 1.020801 12 6 0 -5.941546 0.079112 -0.538384 13 1 0 -6.755965 -0.627142 -0.222445 14 1 0 -5.899132 0.042641 -1.663522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100066 0.000000 3 C 1.343358 2.138046 0.000000 4 H 2.140430 2.506123 1.099711 0.000000 5 C 2.816732 3.915485 2.425326 3.389695 0.000000 6 H 3.915485 5.014561 3.440823 4.314227 1.100066 7 C 2.425326 3.440823 1.450571 2.188278 1.343358 8 H 3.389695 4.314227 2.188278 2.472189 2.140430 9 C 2.519184 3.489823 2.867041 3.956650 1.483053 10 H 3.421570 4.327907 3.838064 4.935402 2.140892 11 H 3.043356 3.898428 3.399659 4.408626 2.119005 12 C 1.483053 2.200472 2.474556 3.487236 2.519184 13 H 2.140892 2.440412 3.315578 4.230633 3.421570 14 H 2.119005 2.645797 3.056099 4.008523 3.043356 6 7 8 9 10 6 H 0.000000 7 C 2.138046 0.000000 8 H 2.506123 1.099711 0.000000 9 C 2.200472 2.474556 3.487236 0.000000 10 H 2.440412 3.315578 4.230633 1.123338 0.000000 11 H 2.645797 3.056099 4.008523 1.126527 1.805401 12 C 3.489823 2.867041 3.956650 1.519581 2.161745 13 H 4.327907 3.838064 4.935402 2.161745 2.661506 14 H 3.898428 3.399659 4.408626 2.172506 2.331741 11 12 13 14 11 H 0.000000 12 C 2.172506 0.000000 13 H 2.331741 1.123338 0.000000 14 H 3.054210 1.126527 1.805401 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 0.030469 1.408036 0.114318 2 1 0 -0.003877 2.507277 0.089101 3 6 0 -0.030469 0.724645 1.269253 4 1 0 -0.128352 1.229413 2.241360 5 6 0 -0.030469 -1.408036 0.114318 6 1 0 0.003877 -2.507277 0.089101 7 6 0 0.030469 -0.724645 1.269253 8 1 0 0.128352 -1.229413 2.241360 9 6 0 -0.204098 -0.731865 -1.194150 10 1 0 0.387091 -1.273210 -1.981126 11 1 0 -1.288679 -0.819364 -1.485856 12 6 0 0.204098 0.731865 -1.194150 13 1 0 -0.387091 1.273210 -1.981126 14 1 0 1.288679 0.819364 -1.485856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1514220 5.0487311 2.6699067 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8042472131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\cylcohexdiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 0.000000 -0.006921 Ang= -0.79 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.06D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277606520723E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0014 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 0.000144818 0.001072359 -0.000346456 2 1 0.000057153 -0.000036438 0.000127143 3 6 0.000157854 -0.000184588 -0.000014920 4 1 0.000079748 -0.000077680 0.000004479 5 6 0.000322597 0.000735312 0.000803869 6 1 -0.000052345 0.000055030 -0.000122439 7 6 -0.000225326 -0.000076351 -0.000051108 8 1 -0.000105322 -0.000021227 -0.000029506 9 6 0.000245523 -0.001083325 -0.000602530 10 1 0.000083832 0.000146044 0.000099110 11 1 0.000027767 0.000212128 -0.000272608 12 6 -0.000781607 -0.000989917 0.000077916 13 1 0.000004333 0.000194926 -0.000012831 14 1 0.000040976 0.000053728 0.000339880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083325 RMS 0.000386592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726072 RMS 0.000188603 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.03D-04 DEPred=-1.61D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 2.4000D+00 1.1326D+00 Trust test= 1.26D+00 RLast= 3.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.00673 0.01043 0.01612 0.02009 Eigenvalues --- 0.02630 0.02793 0.03994 0.04112 0.04243 Eigenvalues --- 0.04954 0.07686 0.07976 0.08288 0.09535 Eigenvalues --- 0.10582 0.10731 0.11032 0.11175 0.15864 Eigenvalues --- 0.16467 0.17303 0.31552 0.32677 0.34739 Eigenvalues --- 0.38654 0.40137 0.40141 0.40786 0.41056 Eigenvalues --- 0.41305 0.43980 0.44371 0.49704 0.67526 Eigenvalues --- 0.74817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.35030090D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23400 -0.10132 -0.13268 Iteration 1 RMS(Cart)= 0.02064889 RMS(Int)= 0.00036780 Iteration 2 RMS(Cart)= 0.00025748 RMS(Int)= 0.00030496 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030496 ClnCor: largest displacement from symmetrization is 3.18D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07882 -0.00008 0.00039 -0.00021 0.00018 2.07901 R2 2.53858 -0.00019 -0.00018 -0.00084 -0.00087 2.53771 R3 2.80256 0.00073 -0.00108 0.00258 0.00138 2.80394 R4 2.07815 -0.00009 0.00013 -0.00015 -0.00002 2.07813 R5 2.74118 -0.00036 -0.00146 -0.00016 -0.00135 2.73983 R6 2.07882 -0.00008 0.00039 -0.00021 0.00018 2.07901 R7 2.53858 -0.00019 -0.00018 -0.00084 -0.00087 2.53771 R8 2.80256 0.00073 -0.00108 0.00258 0.00138 2.80394 R9 2.07815 -0.00009 0.00013 -0.00015 -0.00002 2.07813 R10 2.12280 -0.00013 0.00104 -0.00102 0.00003 2.12283 R11 2.12883 -0.00034 0.00049 -0.00121 -0.00072 2.12811 R12 2.87159 0.00052 0.00014 0.00114 0.00099 2.87258 R13 2.12280 -0.00013 0.00104 -0.00102 0.00003 2.12283 R14 2.12883 -0.00034 0.00049 -0.00121 -0.00072 2.12811 A1 2.12543 -0.00004 -0.00159 0.00025 -0.00100 2.12443 A2 2.02531 0.00000 -0.00185 -0.00136 -0.00288 2.02243 A3 2.13164 0.00005 0.00344 0.00132 0.00407 2.13571 A4 2.13000 -0.00002 -0.00112 0.00081 -0.00016 2.12985 A5 2.10176 0.00017 0.00099 0.00016 0.00085 2.10261 A6 2.05142 -0.00015 0.00013 -0.00097 -0.00069 2.05073 A7 2.12543 -0.00004 -0.00159 0.00025 -0.00100 2.12443 A8 2.02531 0.00000 -0.00185 -0.00136 -0.00288 2.02243 A9 2.13164 0.00005 0.00344 0.00132 0.00407 2.13571 A10 2.10176 0.00017 0.00099 0.00016 0.00085 2.10261 A11 2.05142 -0.00015 0.00013 -0.00097 -0.00069 2.05073 A12 2.13000 -0.00002 -0.00112 0.00081 -0.00016 2.12985 A13 1.91428 0.00008 -0.00331 -0.00063 -0.00356 1.91072 A14 1.88154 -0.00008 -0.00001 -0.00173 -0.00140 1.88013 A15 1.99076 -0.00015 0.00619 0.00005 0.00497 1.99573 A16 1.86277 0.00001 -0.00158 0.00155 -0.00020 1.86257 A17 1.89951 0.00019 -0.00211 0.00258 0.00093 1.90044 A18 1.91074 -0.00003 0.00046 -0.00176 -0.00108 1.90966 A19 1.99076 -0.00015 0.00619 0.00005 0.00497 1.99573 A20 1.91428 0.00008 -0.00331 -0.00063 -0.00356 1.91072 A21 1.88154 -0.00008 -0.00001 -0.00173 -0.00140 1.88013 A22 1.89951 0.00019 -0.00211 0.00258 0.00093 1.90044 A23 1.91074 -0.00003 0.00046 -0.00176 -0.00108 1.90966 A24 1.86277 0.00001 -0.00158 0.00155 -0.00020 1.86257 D1 0.01183 -0.00005 0.00217 -0.00504 -0.00291 0.00891 D2 -3.13103 -0.00008 0.00293 -0.00569 -0.00286 -3.13389 D3 3.10826 0.00006 0.00218 0.00076 0.00297 3.11124 D4 -0.03459 0.00003 0.00294 0.00012 0.00303 -0.03156 D5 -2.80785 -0.00010 -0.02748 0.00098 -0.02659 -2.83444 D6 -0.67233 0.00010 -0.02830 0.00390 -0.02456 -0.69689 D7 1.34955 0.00010 -0.03198 0.00444 -0.02744 1.32210 D8 0.37647 -0.00020 -0.02749 -0.00455 -0.03219 0.34428 D9 2.51199 0.00000 -0.02830 -0.00163 -0.03016 2.48183 D10 -1.74932 0.00000 -0.03198 -0.00108 -0.03304 -1.78237 D11 -0.15484 0.00004 0.01079 0.00230 0.01317 -0.14166 D12 2.98555 0.00001 0.01151 0.00169 0.01323 2.99877 D13 2.98555 0.00001 0.01151 0.00169 0.01323 2.99877 D14 -0.15725 -0.00002 0.01224 0.00107 0.01328 -0.14397 D15 -3.13103 -0.00008 0.00293 -0.00569 -0.00286 -3.13389 D16 0.01183 -0.00005 0.00217 -0.00504 -0.00291 0.00891 D17 -0.03459 0.00003 0.00294 0.00012 0.00303 -0.03156 D18 3.10826 0.00006 0.00218 0.00076 0.00297 3.11124 D19 -0.67233 0.00010 -0.02830 0.00390 -0.02456 -0.69689 D20 1.34955 0.00010 -0.03198 0.00444 -0.02744 1.32210 D21 -2.80785 -0.00010 -0.02748 0.00098 -0.02659 -2.83444 D22 2.51199 0.00000 -0.02830 -0.00163 -0.03016 2.48183 D23 -1.74932 0.00000 -0.03198 -0.00108 -0.03304 -1.78237 D24 0.37647 -0.00020 -0.02749 -0.00455 -0.03219 0.34428 D25 -0.52115 0.00036 0.03813 0.00701 0.04515 -0.47599 D26 -2.66474 0.00023 0.03967 0.00585 0.04561 -2.61913 D27 1.58846 0.00013 0.04251 0.00352 0.04593 1.63439 D28 -2.66474 0.00023 0.03967 0.00585 0.04561 -2.61913 D29 1.47486 0.00009 0.04121 0.00470 0.04606 1.52092 D30 -0.55513 -0.00001 0.04405 0.00237 0.04638 -0.50875 D31 1.58846 0.00013 0.04251 0.00352 0.04593 1.63439 D32 -0.55513 -0.00001 0.04405 0.00237 0.04638 -0.50875 D33 -2.58512 -0.00011 0.04688 0.00003 0.04670 -2.53842 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.072437 0.001800 NO RMS Displacement 0.020633 0.001200 NO Predicted change in Energy=-3.473152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.296422 1.467543 -0.151226 2 1 0 -7.354280 1.745885 -0.268781 3 6 0 -5.375958 2.351551 0.266683 4 1 0 -5.636476 3.389898 0.518290 5 6 0 -3.628195 0.670661 0.271435 6 1 0 -2.581741 0.348217 0.377830 7 6 0 -3.987214 1.957976 0.402957 8 1 0 -3.253559 2.749430 0.614364 9 6 0 -4.616249 -0.408212 0.023661 10 1 0 -4.179307 -1.160197 -0.687339 11 1 0 -4.788509 -0.945748 0.998132 12 6 0 -5.947229 0.075698 -0.528644 13 1 0 -6.758654 -0.620584 -0.184113 14 1 0 -5.928389 0.019900 -1.653252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100163 0.000000 3 C 1.342897 2.137127 0.000000 4 H 2.139914 2.504618 1.099701 0.000000 5 C 2.816575 3.915565 2.424889 3.389451 0.000000 6 H 3.915565 5.014850 3.439964 4.313116 1.100163 7 C 2.424889 3.439964 1.449856 2.187183 1.342897 8 H 3.389451 4.313116 2.187183 2.469357 2.139914 9 C 2.524286 3.496065 2.872718 3.963731 1.483782 10 H 3.416813 4.324461 3.830732 4.927500 2.138928 11 H 3.069006 3.928503 3.428162 4.443774 2.118300 12 C 1.483782 2.199283 2.477579 3.489493 2.524286 13 H 2.138928 2.441744 3.308875 4.223343 3.416813 14 H 2.118300 2.632290 3.070492 4.019663 3.069006 6 7 8 9 10 6 H 0.000000 7 C 2.137127 0.000000 8 H 2.504618 1.099701 0.000000 9 C 2.199283 2.477579 3.489493 0.000000 10 H 2.441744 3.308875 4.223343 1.123353 0.000000 11 H 2.632290 3.070492 4.019663 1.126149 1.804974 12 C 3.496065 2.872718 3.963731 1.520104 2.162908 13 H 4.324461 3.830732 4.927500 2.162908 2.682807 14 H 3.928503 3.428162 4.443774 2.171872 2.320540 11 12 13 14 11 H 0.000000 12 C 2.171872 0.000000 13 H 2.320540 1.123353 0.000000 14 H 3.043294 1.126149 1.804974 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 0.027847 1.408012 0.116552 2 1 0 -0.005518 2.507419 0.093102 3 6 0 -0.027847 0.724393 1.271080 4 1 0 -0.117460 1.229079 2.244015 5 6 0 -0.027847 -1.408012 0.116552 6 1 0 0.005518 -2.507419 0.093102 7 6 0 0.027847 -0.724393 1.271080 8 1 0 0.117460 -1.229079 2.244015 9 6 0 -0.186608 -0.736788 -1.197169 10 1 0 0.434277 -1.269160 -1.967237 11 1 0 -1.261647 -0.850679 -1.512655 12 6 0 0.186608 0.736788 -1.197169 13 1 0 -0.434277 1.269160 -1.967237 14 1 0 1.261647 0.850679 -1.512655 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1508961 5.0397622 2.6617731 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7608756732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\cylcohexdiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003425 Ang= -0.39 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=9.15D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277208786613E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0014 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 -0.000038183 -0.000005648 -0.000243244 2 1 0.000025242 0.000007640 0.000014032 3 6 0.000068665 -0.000035080 0.000020760 4 1 0.000000952 -0.000015006 0.000000684 5 6 0.000002939 -0.000130655 0.000208754 6 1 -0.000017140 0.000023694 -0.000006104 7 6 -0.000074185 0.000013731 -0.000026162 8 1 -0.000007623 -0.000010791 -0.000007212 9 6 0.000329350 -0.000067570 -0.000217751 10 1 -0.000022761 0.000066386 0.000028651 11 1 0.000005538 0.000072830 -0.000073075 12 6 -0.000346503 0.000001235 0.000200966 13 1 0.000053742 0.000053433 0.000001668 14 1 0.000019965 0.000025802 0.000098032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346503 RMS 0.000108018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176276 RMS 0.000048406 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= -3.98D-05 DEPred=-3.47D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.4000D+00 5.2084D-01 Trust test= 1.15D+00 RLast= 1.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00673 0.01043 0.01638 0.02009 Eigenvalues --- 0.02634 0.02793 0.03993 0.04103 0.04242 Eigenvalues --- 0.04845 0.07793 0.07970 0.08286 0.09529 Eigenvalues --- 0.10604 0.10732 0.11039 0.11175 0.15833 Eigenvalues --- 0.16442 0.17239 0.31544 0.32489 0.35643 Eigenvalues --- 0.38789 0.40137 0.40155 0.40785 0.41091 Eigenvalues --- 0.41305 0.44309 0.44368 0.50033 0.67494 Eigenvalues --- 0.74811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.69047580D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17227 -0.05563 -0.08524 -0.03140 Iteration 1 RMS(Cart)= 0.01087265 RMS(Int)= 0.00015429 Iteration 2 RMS(Cart)= 0.00007199 RMS(Int)= 0.00014333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014333 ClnCor: largest displacement from symmetrization is 2.80D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07901 -0.00002 0.00015 -0.00002 0.00012 2.07913 R2 2.53771 0.00001 -0.00027 0.00014 -0.00006 2.53765 R3 2.80394 -0.00010 -0.00031 -0.00051 -0.00088 2.80306 R4 2.07813 -0.00001 -0.00002 0.00006 0.00004 2.07818 R5 2.73983 -0.00002 -0.00018 -0.00042 -0.00047 2.73936 R6 2.07901 -0.00002 0.00015 -0.00002 0.00012 2.07913 R7 2.53771 0.00001 -0.00027 0.00014 -0.00006 2.53765 R8 2.80394 -0.00010 -0.00031 -0.00051 -0.00088 2.80306 R9 2.07813 -0.00001 -0.00002 0.00006 0.00004 2.07818 R10 2.12283 -0.00007 0.00032 -0.00026 0.00006 2.12289 R11 2.12811 -0.00010 -0.00005 -0.00009 -0.00014 2.12798 R12 2.87258 0.00018 0.00034 0.00038 0.00058 2.87316 R13 2.12283 -0.00007 0.00032 -0.00026 0.00006 2.12289 R14 2.12811 -0.00010 -0.00005 -0.00009 -0.00014 2.12798 A1 2.12443 0.00001 -0.00083 0.00006 -0.00061 2.12382 A2 2.02243 0.00005 -0.00114 0.00030 -0.00067 2.02176 A3 2.13571 -0.00006 0.00202 -0.00036 0.00133 2.13704 A4 2.12985 -0.00003 -0.00033 -0.00017 -0.00043 2.12942 A5 2.10261 0.00005 0.00043 0.00029 0.00057 2.10318 A6 2.05073 -0.00002 -0.00009 -0.00012 -0.00014 2.05059 A7 2.12443 0.00001 -0.00083 0.00006 -0.00061 2.12382 A8 2.02243 0.00005 -0.00114 0.00030 -0.00067 2.02176 A9 2.13571 -0.00006 0.00202 -0.00036 0.00133 2.13704 A10 2.10261 0.00005 0.00043 0.00029 0.00057 2.10318 A11 2.05073 -0.00002 -0.00009 -0.00012 -0.00014 2.05059 A12 2.12985 -0.00003 -0.00033 -0.00017 -0.00043 2.12942 A13 1.91072 0.00001 -0.00188 0.00077 -0.00094 1.90978 A14 1.88013 -0.00004 -0.00029 -0.00062 -0.00074 1.87939 A15 1.99573 0.00004 0.00317 0.00034 0.00291 1.99864 A16 1.86257 0.00002 -0.00050 0.00025 -0.00034 1.86223 A17 1.90044 0.00002 -0.00063 -0.00003 -0.00044 1.90000 A18 1.90966 -0.00005 -0.00006 -0.00071 -0.00066 1.90900 A19 1.99573 0.00004 0.00317 0.00034 0.00291 1.99864 A20 1.91072 0.00001 -0.00188 0.00077 -0.00094 1.90978 A21 1.88013 -0.00004 -0.00029 -0.00062 -0.00074 1.87939 A22 1.90044 0.00002 -0.00063 -0.00003 -0.00044 1.90000 A23 1.90966 -0.00005 -0.00006 -0.00071 -0.00066 1.90900 A24 1.86257 0.00002 -0.00050 0.00025 -0.00034 1.86223 D1 0.00891 -0.00001 -0.00024 -0.00008 -0.00033 0.00858 D2 -3.13389 -0.00003 0.00021 -0.00030 -0.00013 -3.13402 D3 3.11124 0.00003 0.00113 0.00012 0.00127 3.11251 D4 -0.03156 0.00001 0.00157 -0.00009 0.00147 -0.03009 D5 -2.83444 -0.00006 -0.01470 -0.00068 -0.01542 -2.84986 D6 -0.69689 0.00000 -0.01469 0.00011 -0.01465 -0.71154 D7 1.32210 0.00001 -0.01646 0.00046 -0.01595 1.30615 D8 0.34428 -0.00009 -0.01600 -0.00086 -0.01693 0.32735 D9 2.48183 -0.00003 -0.01598 -0.00008 -0.01616 2.46567 D10 -1.78237 -0.00002 -0.01775 0.00027 -0.01746 -1.79983 D11 -0.14166 0.00003 0.00646 0.00059 0.00708 -0.13458 D12 2.99877 0.00001 0.00688 0.00038 0.00727 3.00605 D13 2.99877 0.00001 0.00688 0.00038 0.00727 3.00605 D14 -0.14397 -0.00001 0.00730 0.00017 0.00747 -0.13651 D15 -3.13389 -0.00003 0.00021 -0.00030 -0.00013 -3.13402 D16 0.00891 -0.00001 -0.00024 -0.00008 -0.00033 0.00858 D17 -0.03156 0.00001 0.00157 -0.00009 0.00147 -0.03009 D18 3.11124 0.00003 0.00113 0.00012 0.00127 3.11251 D19 -0.69689 0.00000 -0.01469 0.00011 -0.01465 -0.71154 D20 1.32210 0.00001 -0.01646 0.00046 -0.01595 1.30615 D21 -2.83444 -0.00006 -0.01470 -0.00068 -0.01542 -2.84986 D22 2.48183 -0.00003 -0.01598 -0.00008 -0.01616 2.46567 D23 -1.78237 -0.00002 -0.01775 0.00027 -0.01746 -1.79983 D24 0.34428 -0.00009 -0.01600 -0.00086 -0.01693 0.32735 D25 -0.47599 0.00010 0.02227 0.00112 0.02340 -0.45259 D26 -2.61913 0.00005 0.02297 -0.00009 0.02293 -2.59620 D27 1.63439 0.00004 0.02396 0.00003 0.02395 1.65834 D28 -2.61913 0.00005 0.02297 -0.00009 0.02293 -2.59620 D29 1.52092 -0.00001 0.02367 -0.00129 0.02245 1.54337 D30 -0.50875 -0.00002 0.02466 -0.00118 0.02347 -0.48528 D31 1.63439 0.00004 0.02396 0.00003 0.02395 1.65834 D32 -0.50875 -0.00002 0.02466 -0.00118 0.02347 -0.48528 D33 -2.53842 -0.00003 0.02565 -0.00106 0.02449 -2.51393 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.038518 0.001800 NO RMS Displacement 0.010870 0.001200 NO Predicted change in Energy=-7.498754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.295445 1.469514 -0.155552 2 1 0 -7.352000 1.750402 -0.279227 3 6 0 -5.374902 2.353322 0.262507 4 1 0 -5.634560 3.393471 0.507573 5 6 0 -3.628656 0.670687 0.276266 6 1 0 -2.582894 0.348056 0.389379 7 6 0 -3.987819 1.957951 0.407576 8 1 0 -3.254854 2.748256 0.625688 9 6 0 -4.613620 -0.407897 0.017952 10 1 0 -4.175591 -1.148728 -0.704052 11 1 0 -4.779367 -0.958735 0.986018 12 6 0 -5.950063 0.074588 -0.523135 13 1 0 -6.758620 -0.617550 -0.163730 14 1 0 -5.943791 0.008680 -1.647263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100229 0.000000 3 C 1.342866 2.136798 0.000000 4 H 2.139653 2.503663 1.099723 0.000000 5 C 2.817153 3.916331 2.425041 3.389795 0.000000 6 H 3.916331 5.015773 3.439839 4.312909 1.100229 7 C 2.425041 3.439839 1.449608 2.186887 1.342866 8 H 3.389795 4.312909 2.186887 2.468452 2.139653 9 C 2.526521 3.499328 2.874663 3.966415 1.483315 10 H 3.413183 4.321459 3.825825 4.922215 2.137857 11 H 3.081893 3.944453 3.442071 4.461162 2.117286 12 C 1.483315 2.198470 2.478038 3.489540 2.526521 13 H 2.137857 2.443898 3.304910 4.219295 3.413183 14 H 2.117286 2.624533 3.077044 4.024395 3.081893 6 7 8 9 10 6 H 0.000000 7 C 2.136798 0.000000 8 H 2.503663 1.099723 0.000000 9 C 2.198470 2.478038 3.489540 0.000000 10 H 2.443898 3.304910 4.219295 1.123383 0.000000 11 H 2.624533 3.077044 4.024395 1.126076 1.804711 12 C 3.499328 2.874663 3.966415 1.520410 2.162865 13 H 4.321459 3.825825 4.922215 2.162865 2.691864 14 H 3.944453 3.442071 4.461162 2.171596 2.314254 11 12 13 14 11 H 0.000000 12 C 2.171596 0.000000 13 H 2.314254 1.123383 0.000000 14 H 3.037425 1.126076 1.804711 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 0.026440 1.408328 0.117257 2 1 0 -0.005086 2.507881 0.095063 3 6 0 -0.026440 0.724321 1.271652 4 1 0 -0.111447 1.229184 2.244935 5 6 0 -0.026440 -1.408328 0.117257 6 1 0 0.005086 -2.507881 0.095063 7 6 0 0.026440 -0.724321 1.271652 8 1 0 0.111447 -1.229184 2.244935 9 6 0 -0.177333 -0.739232 -1.197948 10 1 0 0.458816 -1.265315 -1.959882 11 1 0 -1.247014 -0.866858 -1.525882 12 6 0 0.177333 0.739232 -1.197948 13 1 0 -0.458816 1.265315 -1.959882 14 1 0 1.247014 0.866858 -1.525882 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1493343 5.0388378 2.6583887 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7467327758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\cylcohexdiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001753 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=5.08D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277129882684E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0014 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 0.000014455 0.000152098 -0.000031391 2 1 0.000009587 0.000000423 0.000009741 3 6 -0.000017476 -0.000010555 0.000000213 4 1 0.000002165 -0.000002060 0.000001572 5 6 0.000053175 0.000109453 0.000097574 6 1 -0.000007133 0.000009068 -0.000007339 7 6 0.000010608 -0.000016008 -0.000006934 8 1 -0.000002669 0.000000110 -0.000002065 9 6 0.000027370 -0.000138335 -0.000126163 10 1 0.000010702 0.000023944 0.000007661 11 1 -0.000015105 0.000002817 -0.000005991 12 6 -0.000101992 -0.000150256 0.000053137 13 1 0.000002399 0.000026724 0.000005160 14 1 0.000013914 -0.000007423 0.000004825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152098 RMS 0.000054233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124481 RMS 0.000025805 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 5 6 7 DE= -7.89D-06 DEPred=-7.50D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 2.4000D+00 2.7362D-01 Trust test= 1.05D+00 RLast= 9.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00673 0.01043 0.01633 0.02009 Eigenvalues --- 0.02636 0.02793 0.03993 0.04127 0.04242 Eigenvalues --- 0.04852 0.07836 0.07962 0.08285 0.09526 Eigenvalues --- 0.10604 0.10732 0.11053 0.11175 0.15883 Eigenvalues --- 0.16427 0.17206 0.31540 0.32625 0.35754 Eigenvalues --- 0.39003 0.40136 0.40190 0.40785 0.41091 Eigenvalues --- 0.41305 0.44366 0.44520 0.50027 0.67475 Eigenvalues --- 0.74817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.74366146D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02770 0.12770 -0.13238 -0.01558 -0.00744 Iteration 1 RMS(Cart)= 0.00500671 RMS(Int)= 0.00005515 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00005378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005378 ClnCor: largest displacement from symmetrization is 1.31D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07913 -0.00001 0.00006 0.00000 0.00006 2.07919 R2 2.53765 -0.00002 -0.00016 0.00001 -0.00012 2.53753 R3 2.80306 0.00012 0.00008 0.00002 0.00008 2.80314 R4 2.07818 0.00000 0.00000 0.00003 0.00003 2.07820 R5 2.73936 0.00000 -0.00024 0.00005 -0.00014 2.73922 R6 2.07913 -0.00001 0.00006 0.00000 0.00006 2.07919 R7 2.53765 -0.00002 -0.00016 0.00001 -0.00012 2.53753 R8 2.80306 0.00012 0.00008 0.00002 0.00008 2.80314 R9 2.07818 0.00000 0.00000 0.00003 0.00003 2.07820 R10 2.12289 -0.00002 0.00008 -0.00003 0.00004 2.12293 R11 2.12798 0.00000 -0.00009 0.00009 -0.00001 2.12797 R12 2.87316 0.00005 0.00020 -0.00001 0.00013 2.87329 R13 2.12289 -0.00002 0.00008 -0.00003 0.00004 2.12293 R14 2.12798 0.00000 -0.00009 0.00009 -0.00001 2.12797 A1 2.12382 -0.00001 -0.00031 -0.00002 -0.00027 2.12355 A2 2.02176 0.00000 -0.00060 0.00000 -0.00055 2.02121 A3 2.13704 0.00001 0.00094 0.00002 0.00084 2.13788 A4 2.12942 -0.00001 -0.00011 -0.00003 -0.00011 2.12931 A5 2.10318 0.00001 0.00021 -0.00001 0.00015 2.10332 A6 2.05059 -0.00001 -0.00010 0.00004 -0.00004 2.05055 A7 2.12382 -0.00001 -0.00031 -0.00002 -0.00027 2.12355 A8 2.02176 0.00000 -0.00060 0.00000 -0.00055 2.02121 A9 2.13704 0.00001 0.00094 0.00002 0.00084 2.13788 A10 2.10318 0.00001 0.00021 -0.00001 0.00015 2.10332 A11 2.05059 -0.00001 -0.00010 0.00004 -0.00004 2.05055 A12 2.12942 -0.00001 -0.00011 -0.00003 -0.00011 2.12931 A13 1.90978 0.00001 -0.00084 0.00005 -0.00072 1.90906 A14 1.87939 0.00000 -0.00025 0.00004 -0.00014 1.87926 A15 1.99864 -0.00002 0.00134 0.00001 0.00112 1.99976 A16 1.86223 0.00000 -0.00014 0.00006 -0.00012 1.86211 A17 1.90000 0.00002 -0.00003 0.00002 0.00007 1.90007 A18 1.90900 -0.00001 -0.00016 -0.00019 -0.00030 1.90870 A19 1.99864 -0.00002 0.00134 0.00001 0.00112 1.99976 A20 1.90978 0.00001 -0.00084 0.00005 -0.00072 1.90906 A21 1.87939 0.00000 -0.00025 0.00004 -0.00014 1.87926 A22 1.90000 0.00002 -0.00003 0.00002 0.00007 1.90007 A23 1.90900 -0.00001 -0.00016 -0.00019 -0.00030 1.90870 A24 1.86223 0.00000 -0.00014 0.00006 -0.00012 1.86211 D1 0.00858 0.00000 -0.00038 0.00011 -0.00028 0.00831 D2 -3.13402 0.00000 -0.00028 0.00009 -0.00021 -3.13423 D3 3.11251 0.00001 0.00064 0.00000 0.00064 3.11315 D4 -0.03009 0.00001 0.00073 -0.00003 0.00070 -0.02939 D5 -2.84986 -0.00002 -0.00669 -0.00016 -0.00686 -2.85672 D6 -0.71154 0.00001 -0.00642 -0.00009 -0.00653 -0.71807 D7 1.30615 0.00002 -0.00717 0.00003 -0.00712 1.29903 D8 0.32735 -0.00003 -0.00765 -0.00006 -0.00773 0.31962 D9 2.46567 0.00000 -0.00738 0.00002 -0.00740 2.45826 D10 -1.79983 0.00001 -0.00814 0.00014 -0.00799 -1.80782 D11 -0.13458 0.00001 0.00311 0.00008 0.00320 -0.13138 D12 3.00605 0.00000 0.00321 0.00005 0.00326 3.00931 D13 3.00605 0.00000 0.00321 0.00005 0.00326 3.00931 D14 -0.13651 0.00000 0.00330 0.00003 0.00332 -0.13318 D15 -3.13402 0.00000 -0.00028 0.00009 -0.00021 -3.13423 D16 0.00858 0.00000 -0.00038 0.00011 -0.00028 0.00831 D17 -0.03009 0.00001 0.00073 -0.00003 0.00070 -0.02939 D18 3.11251 0.00001 0.00064 0.00000 0.00064 3.11315 D19 -0.71154 0.00001 -0.00642 -0.00009 -0.00653 -0.71807 D20 1.30615 0.00002 -0.00717 0.00003 -0.00712 1.29903 D21 -2.84986 -0.00002 -0.00669 -0.00016 -0.00686 -2.85672 D22 2.46567 0.00000 -0.00738 0.00002 -0.00740 2.45826 D23 -1.79983 0.00001 -0.00814 0.00014 -0.00799 -1.80782 D24 0.32735 -0.00003 -0.00765 -0.00006 -0.00773 0.31962 D25 -0.45259 0.00005 0.01069 0.00010 0.01079 -0.44180 D26 -2.59620 0.00003 0.01087 0.00000 0.01089 -2.58531 D27 1.65834 0.00002 0.01115 0.00003 0.01116 1.66949 D28 -2.59620 0.00003 0.01087 0.00000 0.01089 -2.58531 D29 1.54337 0.00001 0.01106 -0.00009 0.01099 1.55437 D30 -0.48528 0.00000 0.01134 -0.00007 0.01126 -0.47402 D31 1.65834 0.00002 0.01115 0.00003 0.01116 1.66949 D32 -0.48528 0.00000 0.01134 -0.00007 0.01126 -0.47402 D33 -2.51393 0.00000 0.01162 -0.00005 0.01153 -2.50240 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.017677 0.001800 NO RMS Displacement 0.005006 0.001200 NO Predicted change in Energy=-1.421972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.294829 1.470488 -0.157513 2 1 0 -7.350832 1.752375 -0.283894 3 6 0 -5.374394 2.354268 0.260629 4 1 0 -5.633676 3.395218 0.502741 5 6 0 -3.628980 0.670839 0.278512 6 1 0 -2.583562 0.348018 0.394535 7 6 0 -3.988051 1.958071 0.409723 8 1 0 -3.255394 2.747840 0.630857 9 6 0 -4.612531 -0.407918 0.015328 10 1 0 -4.173603 -1.143376 -0.711640 11 1 0 -4.775391 -0.964951 0.980329 12 6 0 -5.951337 0.073895 -0.520692 13 1 0 -6.758803 -0.615923 -0.154376 14 1 0 -5.950797 0.003174 -1.644540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100261 0.000000 3 C 1.342801 2.136607 0.000000 4 H 2.139543 2.503268 1.099737 0.000000 5 C 2.817145 3.916401 2.425020 3.389885 0.000000 6 H 3.916401 5.015909 3.439725 4.312810 1.100261 7 C 2.425020 3.439725 1.449533 2.186807 1.342801 8 H 3.389885 4.312810 2.186807 2.468144 2.139543 9 C 2.527530 3.500670 2.875809 3.967890 1.483360 10 H 3.411589 4.320083 3.823705 4.919895 2.137380 11 H 3.087837 3.951584 3.448766 4.469431 2.117219 12 C 1.483360 2.198170 2.478593 3.489915 2.527530 13 H 2.137380 2.444608 3.303158 4.217460 3.411589 14 H 2.117219 2.621289 3.080512 4.027076 3.087837 6 7 8 9 10 6 H 0.000000 7 C 2.136607 0.000000 8 H 2.503268 1.099737 0.000000 9 C 2.198170 2.478593 3.489915 0.000000 10 H 2.444608 3.303158 4.217460 1.123405 0.000000 11 H 2.621289 3.080512 4.027076 1.126071 1.804645 12 C 3.500670 2.875809 3.967890 1.520481 2.162995 13 H 4.320083 3.823705 4.919895 2.162995 2.696666 14 H 3.951584 3.448766 4.469431 2.171431 2.311557 11 12 13 14 11 H 0.000000 12 C 2.171431 0.000000 13 H 2.311557 1.123405 0.000000 14 H 3.034598 1.126071 1.804645 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 0.025807 1.408336 0.117677 2 1 0 -0.005023 2.507949 0.095912 3 6 0 -0.025807 0.724307 1.272040 4 1 0 -0.108758 1.229271 2.245463 5 6 0 -0.025807 -1.408336 0.117677 6 1 0 0.005023 -2.507949 0.095912 7 6 0 0.025807 -0.724307 1.272040 8 1 0 0.108758 -1.229271 2.245463 9 6 0 -0.173117 -0.740268 -1.198506 10 1 0 0.470072 -1.263738 -1.956349 11 1 0 -1.240221 -0.874098 -1.532294 12 6 0 0.173117 0.740268 -1.198506 13 1 0 -0.470072 1.263738 -1.956349 14 1 0 1.240221 0.874098 -1.532294 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491222 5.0371959 2.6567004 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7377588395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\cylcohexdiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000801 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.35D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277115267684E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 1.0014 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 -0.000003443 0.000032519 -0.000019097 2 1 0.000004364 0.000000954 0.000002842 3 6 0.000004028 -0.000005451 0.000000742 4 1 0.000001729 -0.000002547 0.000000705 5 6 0.000015697 0.000014871 0.000031089 6 1 -0.000003083 0.000004001 -0.000001588 7 6 -0.000005959 -0.000002015 -0.000002631 8 1 -0.000002608 -0.000000851 -0.000001565 9 6 0.000024638 -0.000028145 -0.000035878 10 1 0.000003015 0.000008467 0.000000440 11 1 -0.000002811 -0.000001703 0.000001856 12 6 -0.000038746 -0.000026419 0.000022071 13 1 0.000001265 0.000008083 0.000003748 14 1 0.000001914 -0.000001764 -0.000002733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038746 RMS 0.000014310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028216 RMS 0.000006603 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 5 6 7 8 DE= -1.46D-06 DEPred=-1.42D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 2.4000D+00 1.2724D-01 Trust test= 1.03D+00 RLast= 4.24D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00673 0.01043 0.01640 0.02009 Eigenvalues --- 0.02639 0.02793 0.03993 0.04127 0.04242 Eigenvalues --- 0.04848 0.07921 0.07967 0.08284 0.09524 Eigenvalues --- 0.10608 0.10733 0.11062 0.11175 0.15881 Eigenvalues --- 0.16419 0.17190 0.31537 0.32492 0.36374 Eigenvalues --- 0.39302 0.40136 0.40168 0.40784 0.41129 Eigenvalues --- 0.41305 0.44366 0.44921 0.50027 0.67466 Eigenvalues --- 0.74809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.21182429D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37395 -0.29662 -0.07636 0.00090 -0.00187 Iteration 1 RMS(Cart)= 0.00283465 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 ClnCor: largest displacement from symmetrization is 4.00D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07919 0.00000 0.00003 0.00000 0.00003 2.07922 R2 2.53753 0.00000 -0.00005 0.00000 -0.00005 2.53748 R3 2.80314 0.00002 -0.00004 0.00000 -0.00004 2.80310 R4 2.07820 0.00000 0.00001 0.00000 0.00001 2.07821 R5 2.73922 -0.00001 -0.00008 -0.00003 -0.00010 2.73912 R6 2.07919 0.00000 0.00003 0.00000 0.00003 2.07922 R7 2.53753 0.00000 -0.00005 0.00000 -0.00005 2.53748 R8 2.80314 0.00002 -0.00004 0.00000 -0.00004 2.80310 R9 2.07820 0.00000 0.00001 0.00000 0.00001 2.07821 R10 2.12293 0.00000 0.00002 0.00002 0.00004 2.12296 R11 2.12797 0.00000 -0.00002 0.00003 0.00001 2.12798 R12 2.87329 0.00003 0.00010 0.00002 0.00011 2.87340 R13 2.12293 0.00000 0.00002 0.00002 0.00004 2.12296 R14 2.12797 0.00000 -0.00002 0.00003 0.00001 2.12798 A1 2.12355 0.00000 -0.00016 0.00001 -0.00015 2.12341 A2 2.02121 0.00000 -0.00027 0.00001 -0.00024 2.02097 A3 2.13788 0.00000 0.00044 -0.00002 0.00040 2.13829 A4 2.12931 0.00000 -0.00007 0.00001 -0.00007 2.12924 A5 2.10332 0.00001 0.00010 0.00002 0.00011 2.10343 A6 2.05055 -0.00001 -0.00003 -0.00002 -0.00004 2.05051 A7 2.12355 0.00000 -0.00016 0.00001 -0.00015 2.12341 A8 2.02121 0.00000 -0.00027 0.00001 -0.00024 2.02097 A9 2.13788 0.00000 0.00044 -0.00002 0.00040 2.13829 A10 2.10332 0.00001 0.00010 0.00002 0.00011 2.10343 A11 2.05055 -0.00001 -0.00003 -0.00002 -0.00004 2.05051 A12 2.12931 0.00000 -0.00007 0.00001 -0.00007 2.12924 A13 1.90906 0.00000 -0.00036 -0.00003 -0.00038 1.90868 A14 1.87926 0.00000 -0.00011 0.00002 -0.00008 1.87918 A15 1.99976 0.00000 0.00068 0.00000 0.00065 2.00041 A16 1.86211 0.00000 -0.00007 -0.00001 -0.00009 1.86203 A17 1.90007 0.00001 -0.00002 -0.00002 -0.00003 1.90004 A18 1.90870 0.00000 -0.00016 0.00003 -0.00013 1.90858 A19 1.99976 0.00000 0.00068 0.00000 0.00065 2.00041 A20 1.90906 0.00000 -0.00036 -0.00003 -0.00038 1.90868 A21 1.87926 0.00000 -0.00011 0.00002 -0.00008 1.87918 A22 1.90007 0.00001 -0.00002 -0.00002 -0.00003 1.90004 A23 1.90870 0.00000 -0.00016 0.00003 -0.00013 1.90858 A24 1.86211 0.00000 -0.00007 -0.00001 -0.00009 1.86203 D1 0.00831 0.00000 -0.00014 0.00003 -0.00011 0.00820 D2 -3.13423 0.00000 -0.00009 0.00001 -0.00008 -3.13431 D3 3.11315 0.00000 0.00034 0.00003 0.00037 3.11352 D4 -0.02939 0.00000 0.00039 0.00000 0.00039 -0.02899 D5 -2.85672 -0.00001 -0.00390 -0.00001 -0.00391 -2.86063 D6 -0.71807 0.00000 -0.00371 -0.00006 -0.00377 -0.72185 D7 1.29903 0.00000 -0.00405 -0.00007 -0.00412 1.29491 D8 0.31962 -0.00001 -0.00435 -0.00001 -0.00436 0.31525 D9 2.45826 0.00000 -0.00417 -0.00005 -0.00423 2.45404 D10 -1.80782 0.00000 -0.00451 -0.00006 -0.00457 -1.81239 D11 -0.13138 0.00000 0.00181 0.00000 0.00181 -0.12957 D12 3.00931 0.00000 0.00185 -0.00002 0.00183 3.01114 D13 3.00931 0.00000 0.00185 -0.00002 0.00183 3.01114 D14 -0.13318 0.00000 0.00190 -0.00004 0.00185 -0.13133 D15 -3.13423 0.00000 -0.00009 0.00001 -0.00008 -3.13431 D16 0.00831 0.00000 -0.00014 0.00003 -0.00011 0.00820 D17 -0.02939 0.00000 0.00039 0.00000 0.00039 -0.02899 D18 3.11315 0.00000 0.00034 0.00003 0.00037 3.11352 D19 -0.71807 0.00000 -0.00371 -0.00006 -0.00377 -0.72185 D20 1.29903 0.00000 -0.00405 -0.00007 -0.00412 1.29491 D21 -2.85672 -0.00001 -0.00390 -0.00001 -0.00391 -2.86063 D22 2.45826 0.00000 -0.00417 -0.00005 -0.00423 2.45404 D23 -1.80782 0.00000 -0.00451 -0.00006 -0.00457 -1.81239 D24 0.31962 -0.00001 -0.00435 -0.00001 -0.00436 0.31525 D25 -0.44180 0.00001 0.00605 0.00000 0.00606 -0.43574 D26 -2.58531 0.00001 0.00606 0.00005 0.00612 -2.57919 D27 1.66949 0.00001 0.00625 0.00006 0.00631 1.67580 D28 -2.58531 0.00001 0.00606 0.00005 0.00612 -2.57919 D29 1.55437 0.00000 0.00607 0.00010 0.00618 1.56054 D30 -0.47402 0.00000 0.00626 0.00011 0.00637 -0.46765 D31 1.66949 0.00001 0.00625 0.00006 0.00631 1.67580 D32 -0.47402 0.00000 0.00626 0.00011 0.00637 -0.46765 D33 -2.50240 0.00000 0.00645 0.00011 0.00655 -2.49584 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010023 0.001800 NO RMS Displacement 0.002834 0.001200 NO Predicted change in Energy=-2.329044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.294518 1.471020 -0.158637 2 1 0 -7.350191 1.753500 -0.286575 3 6 0 -5.374109 2.354763 0.259558 4 1 0 -5.633152 3.396162 0.500015 5 6 0 -3.629141 0.670888 0.279782 6 1 0 -2.583923 0.347976 0.397490 7 6 0 -3.988200 1.958102 0.410927 8 1 0 -3.255740 2.747585 0.633757 9 6 0 -4.611902 -0.407887 0.013864 10 1 0 -4.172544 -1.140308 -0.715935 11 1 0 -4.773095 -0.968438 0.977113 12 6 0 -5.952047 0.073552 -0.519307 13 1 0 -6.758831 -0.615003 -0.149072 14 1 0 -5.954789 0.000105 -1.642983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100277 0.000000 3 C 1.342774 2.136511 0.000000 4 H 2.139486 2.503056 1.099743 0.000000 5 C 2.817207 3.916507 2.425027 3.389938 0.000000 6 H 3.916507 5.016050 3.439674 4.312743 1.100277 7 C 2.425027 3.439674 1.449481 2.186737 1.342774 8 H 3.389938 4.312743 2.186737 2.467919 2.139486 9 C 2.528091 3.501440 2.876379 3.968637 1.483336 10 H 3.410629 4.319250 3.822416 4.918482 2.137093 11 H 3.091215 3.955665 3.452502 4.474043 2.117142 12 C 1.483336 2.197999 2.478823 3.490050 2.528091 13 H 2.137093 2.445080 3.302112 4.216386 3.410629 14 H 2.117142 2.619425 3.082412 4.028535 3.091215 6 7 8 9 10 6 H 0.000000 7 C 2.136511 0.000000 8 H 2.503056 1.099743 0.000000 9 C 2.197999 2.478823 3.490050 0.000000 10 H 2.445080 3.302112 4.216386 1.123424 0.000000 11 H 2.619425 3.082412 4.028535 1.126078 1.804609 12 C 3.501440 2.876379 3.968637 1.520540 2.163041 13 H 4.319250 3.822416 4.918482 2.163041 2.699289 14 H 3.955665 3.452502 4.474043 2.171392 2.310056 11 12 13 14 11 H 0.000000 12 C 2.171392 0.000000 13 H 2.310056 1.123424 0.000000 14 H 3.033049 1.126078 1.804609 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 0.025450 1.408374 0.117890 2 1 0 -0.004954 2.508020 0.096392 3 6 0 -0.025450 0.724294 1.272224 4 1 0 -0.107250 1.229290 2.245734 5 6 0 -0.025450 -1.408374 0.117890 6 1 0 0.004954 -2.508020 0.096392 7 6 0 0.025450 -0.724294 1.272224 8 1 0 0.107250 -1.229290 2.245734 9 6 0 -0.170738 -0.740850 -1.198768 10 1 0 0.476436 -1.262755 -1.954324 11 1 0 -1.236354 -0.878223 -1.535876 12 6 0 0.170738 0.740850 -1.198768 13 1 0 -0.476436 1.262755 -1.954324 14 1 0 1.236354 0.878223 -1.535876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488693 5.0365444 2.6558028 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7331907717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\cylcohexdiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000453 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.34D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112845213E-01 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 1.0014 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 -0.000000554 0.000003654 -0.000001075 2 1 0.000000921 -0.000000015 0.000000320 3 6 0.000001160 -0.000000111 0.000000546 4 1 -0.000000023 -0.000000642 -0.000000113 5 6 0.000002035 0.000002074 0.000002525 6 1 -0.000000782 0.000000553 -0.000000184 7 6 -0.000001011 0.000000689 -0.000000400 8 1 -0.000000286 -0.000000555 -0.000000190 9 6 0.000000355 -0.000001688 -0.000003271 10 1 0.000000868 0.000000550 -0.000000727 11 1 -0.000000916 -0.000001329 0.000000813 12 6 -0.000001464 -0.000002599 0.000002186 13 1 -0.000000598 0.000000494 0.000000991 14 1 0.000000294 -0.000001076 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002902 RMS 0.000000732 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -2.42D-07 DEPred=-2.33D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.40D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00673 0.01043 0.01637 0.02009 Eigenvalues --- 0.02640 0.02793 0.03993 0.04132 0.04241 Eigenvalues --- 0.04845 0.07931 0.07965 0.08284 0.09523 Eigenvalues --- 0.10610 0.10733 0.11064 0.11175 0.15892 Eigenvalues --- 0.16414 0.17181 0.31536 0.32511 0.36347 Eigenvalues --- 0.39379 0.40136 0.40144 0.40784 0.41130 Eigenvalues --- 0.41305 0.44365 0.45064 0.50012 0.67460 Eigenvalues --- 0.74808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.38099948D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.17882 -0.16453 -0.02401 0.00604 0.00368 Iteration 1 RMS(Cart)= 0.00039984 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 5.47D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07922 0.00000 0.00000 0.00000 0.00000 2.07923 R2 2.53748 0.00000 -0.00001 0.00000 -0.00001 2.53747 R3 2.80310 0.00000 0.00000 0.00000 -0.00001 2.80309 R4 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R5 2.73912 0.00000 -0.00001 0.00000 -0.00002 2.73911 R6 2.07922 0.00000 0.00000 0.00000 0.00000 2.07923 R7 2.53748 0.00000 -0.00001 0.00000 -0.00001 2.53747 R8 2.80310 0.00000 0.00000 0.00000 -0.00001 2.80309 R9 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R10 2.12296 0.00000 0.00001 0.00000 0.00001 2.12297 R11 2.12798 0.00000 0.00001 0.00000 0.00000 2.12798 R12 2.87340 0.00000 0.00001 0.00000 0.00001 2.87341 R13 2.12296 0.00000 0.00001 0.00000 0.00001 2.12297 R14 2.12798 0.00000 0.00001 0.00000 0.00000 2.12798 A1 2.12341 0.00000 -0.00002 0.00000 -0.00002 2.12338 A2 2.02097 0.00000 -0.00003 0.00000 -0.00004 2.02093 A3 2.13829 0.00000 0.00006 0.00000 0.00006 2.13835 A4 2.12924 0.00000 -0.00001 0.00000 -0.00001 2.12923 A5 2.10343 0.00000 0.00001 0.00000 0.00001 2.10345 A6 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A7 2.12341 0.00000 -0.00002 0.00000 -0.00002 2.12338 A8 2.02097 0.00000 -0.00003 0.00000 -0.00004 2.02093 A9 2.13829 0.00000 0.00006 0.00000 0.00006 2.13835 A10 2.10343 0.00000 0.00001 0.00000 0.00001 2.10345 A11 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A12 2.12924 0.00000 -0.00001 0.00000 -0.00001 2.12923 A13 1.90868 0.00000 -0.00006 0.00000 -0.00006 1.90862 A14 1.87918 0.00000 0.00000 0.00001 0.00000 1.87918 A15 2.00041 0.00000 0.00009 0.00000 0.00009 2.00050 A16 1.86203 0.00000 -0.00001 0.00000 -0.00001 1.86201 A17 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A18 1.90858 0.00000 -0.00002 0.00000 -0.00002 1.90856 A19 2.00041 0.00000 0.00009 0.00000 0.00009 2.00050 A20 1.90868 0.00000 -0.00006 0.00000 -0.00006 1.90862 A21 1.87918 0.00000 0.00000 0.00001 0.00000 1.87918 A22 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A23 1.90858 0.00000 -0.00002 0.00000 -0.00002 1.90856 A24 1.86203 0.00000 -0.00001 0.00000 -0.00001 1.86201 D1 0.00820 0.00000 -0.00001 -0.00001 -0.00002 0.00819 D2 -3.13431 0.00000 -0.00001 0.00000 -0.00001 -3.13432 D3 3.11352 0.00000 0.00005 0.00000 0.00005 3.11357 D4 -0.02899 0.00000 0.00006 0.00000 0.00006 -0.02894 D5 -2.86063 0.00000 -0.00055 0.00000 -0.00055 -2.86118 D6 -0.72185 0.00000 -0.00054 0.00000 -0.00053 -0.72238 D7 1.29491 0.00000 -0.00058 0.00000 -0.00058 1.29433 D8 0.31525 0.00000 -0.00061 0.00000 -0.00061 0.31464 D9 2.45404 0.00000 -0.00059 0.00000 -0.00060 2.45344 D10 -1.81239 0.00000 -0.00064 -0.00001 -0.00065 -1.81303 D11 -0.12957 0.00000 0.00025 0.00000 0.00025 -0.12932 D12 3.01114 0.00000 0.00025 0.00000 0.00025 3.01140 D13 3.01114 0.00000 0.00025 0.00000 0.00025 3.01140 D14 -0.13133 0.00000 0.00026 0.00000 0.00026 -0.13107 D15 -3.13431 0.00000 -0.00001 0.00000 -0.00001 -3.13432 D16 0.00820 0.00000 -0.00001 -0.00001 -0.00002 0.00819 D17 -0.02899 0.00000 0.00006 0.00000 0.00006 -0.02894 D18 3.11352 0.00000 0.00005 0.00000 0.00005 3.11357 D19 -0.72185 0.00000 -0.00054 0.00000 -0.00053 -0.72238 D20 1.29491 0.00000 -0.00058 0.00000 -0.00058 1.29433 D21 -2.86063 0.00000 -0.00055 0.00000 -0.00055 -2.86118 D22 2.45404 0.00000 -0.00059 0.00000 -0.00060 2.45344 D23 -1.81239 0.00000 -0.00064 -0.00001 -0.00065 -1.81303 D24 0.31525 0.00000 -0.00061 0.00000 -0.00061 0.31464 D25 -0.43574 0.00000 0.00084 0.00000 0.00085 -0.43489 D26 -2.57919 0.00000 0.00086 0.00001 0.00087 -2.57832 D27 1.67580 0.00000 0.00089 0.00001 0.00090 1.67670 D28 -2.57919 0.00000 0.00086 0.00001 0.00087 -2.57832 D29 1.56054 0.00000 0.00087 0.00001 0.00089 1.56143 D30 -0.46765 0.00000 0.00090 0.00001 0.00092 -0.46673 D31 1.67580 0.00000 0.00089 0.00001 0.00090 1.67670 D32 -0.46765 0.00000 0.00090 0.00001 0.00092 -0.46673 D33 -2.49584 0.00000 0.00093 0.00002 0.00094 -2.49490 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-2.916457D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4833 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4495 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1003 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3428 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4833 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6622 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.793 -DE/DX = 0.0 ! ! A3 A(3,1,12) 122.5148 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9966 -DE/DX = 0.0 ! ! A5 A(1,3,7) 120.5179 -DE/DX = 0.0 ! ! A6 A(4,3,7) 117.4855 -DE/DX = 0.0 ! ! A7 A(6,5,7) 121.6622 -DE/DX = 0.0 ! ! A8 A(6,5,9) 115.793 -DE/DX = 0.0 ! ! A9 A(7,5,9) 122.5148 -DE/DX = 0.0 ! ! A10 A(3,7,5) 120.5179 -DE/DX = 0.0 ! ! A11 A(3,7,8) 117.4855 -DE/DX = 0.0 ! ! A12 A(5,7,8) 121.9966 -DE/DX = 0.0 ! ! A13 A(5,9,10) 109.3592 -DE/DX = 0.0 ! ! A14 A(5,9,11) 107.6689 -DE/DX = 0.0 ! ! A15 A(5,9,12) 114.6153 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6863 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8643 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3534 -DE/DX = 0.0 ! ! A19 A(1,12,9) 114.6153 -DE/DX = 0.0 ! ! A20 A(1,12,13) 109.3592 -DE/DX = 0.0 ! ! A21 A(1,12,14) 107.6689 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.8643 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3534 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6863 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.4699 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -179.5827 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) 178.3914 -DE/DX = 0.0 ! ! D4 D(12,1,3,7) -1.6612 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) -163.9021 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -41.3587 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 74.1931 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) 18.0627 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) 140.6061 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -103.842 -DE/DX = 0.0 ! ! D11 D(1,3,7,5) -7.4239 -DE/DX = 0.0 ! ! D12 D(1,3,7,8) 172.5257 -DE/DX = 0.0 ! ! D13 D(4,3,7,5) 172.5257 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -7.5246 -DE/DX = 0.0 ! ! D15 D(6,5,7,3) -179.5827 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 0.4699 -DE/DX = 0.0 ! ! D17 D(9,5,7,3) -1.6612 -DE/DX = 0.0 ! ! D18 D(9,5,7,8) 178.3914 -DE/DX = 0.0 ! ! D19 D(6,5,9,10) -41.3587 -DE/DX = 0.0 ! ! D20 D(6,5,9,11) 74.1931 -DE/DX = 0.0 ! ! D21 D(6,5,9,12) -163.9021 -DE/DX = 0.0 ! ! D22 D(7,5,9,10) 140.6061 -DE/DX = 0.0 ! ! D23 D(7,5,9,11) -103.842 -DE/DX = 0.0 ! ! D24 D(7,5,9,12) 18.0627 -DE/DX = 0.0 ! ! D25 D(5,9,12,1) -24.966 -DE/DX = 0.0 ! ! D26 D(5,9,12,13) -147.7767 -DE/DX = 0.0 ! ! D27 D(5,9,12,14) 96.0163 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -147.7767 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 89.4126 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -26.7944 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 96.0163 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -26.7944 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -143.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.294518 1.471020 -0.158637 2 1 0 -7.350191 1.753500 -0.286575 3 6 0 -5.374109 2.354763 0.259558 4 1 0 -5.633152 3.396162 0.500015 5 6 0 -3.629141 0.670888 0.279782 6 1 0 -2.583923 0.347976 0.397490 7 6 0 -3.988200 1.958102 0.410927 8 1 0 -3.255740 2.747585 0.633757 9 6 0 -4.611902 -0.407887 0.013864 10 1 0 -4.172544 -1.140308 -0.715935 11 1 0 -4.773095 -0.968438 0.977113 12 6 0 -5.952047 0.073552 -0.519307 13 1 0 -6.758831 -0.615003 -0.149072 14 1 0 -5.954789 0.000105 -1.642983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100277 0.000000 3 C 1.342774 2.136511 0.000000 4 H 2.139486 2.503056 1.099743 0.000000 5 C 2.817207 3.916507 2.425027 3.389938 0.000000 6 H 3.916507 5.016050 3.439674 4.312743 1.100277 7 C 2.425027 3.439674 1.449481 2.186737 1.342774 8 H 3.389938 4.312743 2.186737 2.467919 2.139486 9 C 2.528091 3.501440 2.876379 3.968637 1.483336 10 H 3.410629 4.319250 3.822416 4.918482 2.137093 11 H 3.091215 3.955665 3.452502 4.474043 2.117142 12 C 1.483336 2.197999 2.478823 3.490050 2.528091 13 H 2.137093 2.445080 3.302112 4.216386 3.410629 14 H 2.117142 2.619425 3.082412 4.028535 3.091215 6 7 8 9 10 6 H 0.000000 7 C 2.136511 0.000000 8 H 2.503056 1.099743 0.000000 9 C 2.197999 2.478823 3.490050 0.000000 10 H 2.445080 3.302112 4.216386 1.123424 0.000000 11 H 2.619425 3.082412 4.028535 1.126078 1.804609 12 C 3.501440 2.876379 3.968637 1.520540 2.163041 13 H 4.319250 3.822416 4.918482 2.163041 2.699289 14 H 3.955665 3.452502 4.474043 2.171392 2.310056 11 12 13 14 11 H 0.000000 12 C 2.171392 0.000000 13 H 2.310056 1.123424 0.000000 14 H 3.033049 1.126078 1.804609 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 0.025450 1.408374 0.117890 2 1 0 -0.004954 2.508020 0.096392 3 6 0 -0.025450 0.724294 1.272224 4 1 0 -0.107250 1.229290 2.245734 5 6 0 -0.025450 -1.408374 0.117890 6 1 0 0.004954 -2.508020 0.096392 7 6 0 0.025450 -0.724294 1.272224 8 1 0 0.107250 -1.229290 2.245734 9 6 0 -0.170738 -0.740850 -1.198768 10 1 0 0.476436 -1.262755 -1.954324 11 1 0 -1.236354 -0.878223 -1.535876 12 6 0 0.170738 0.740850 -1.198768 13 1 0 -0.476436 1.262755 -1.954324 14 1 0 1.236354 0.878223 -1.535876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488693 5.0365444 2.6558028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15737 -1.15728 -0.87771 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61859 -0.56621 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19183 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154913 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877233 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140046 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872728 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154913 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877233 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140046 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872728 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129150 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913749 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912181 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129150 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913749 0.000000 14 H 0.000000 0.912181 Mulliken charges: 1 1 C -0.154913 2 H 0.122767 3 C -0.140046 4 H 0.127272 5 C -0.154913 6 H 0.122767 7 C -0.140046 8 H 0.127272 9 C -0.129150 10 H 0.086251 11 H 0.087819 12 C -0.129150 13 H 0.086251 14 H 0.087819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032146 3 C -0.012775 5 C -0.032146 7 C -0.012775 9 C 0.044920 12 C 0.044920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317331907717D+02 E-N=-2.214850751284D+02 KE=-2.018626707023D+01 Symmetry A KE=-1.162023588169D+01 Symmetry B KE=-8.566031188544D+00 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RAM1|ZDO|C6H8|RP2513|20-Jan-2016|0 ||# opt=calcfc freq am1 geom=connectivity||Title Card Required||0,1|C, -6.2945183077,1.4710196728,-0.1586365332|H,-7.3501914171,1.7535000562, -0.2865753063|C,-5.37410872,2.3547628248,0.2595580194|H,-5.6331519015, 3.3961618663,0.500015205|C,-3.6291413474,0.6708876599,0.2797823549|H,- 2.5839227367,0.3479757527,0.3974903266|C,-3.9882000832,1.9581018143,0. 4109273005|H,-3.2557401612,2.7475854163,0.6337570482|C,-4.6119023921,- 0.4078867755,0.0138639599|H,-4.1725436018,-1.1403076061,-0.7159345216| H,-4.7730950548,-0.9684384877,0.9771134215|C,-5.9520465235,0.073551944 8,-0.5193069816|H,-6.758831097,-0.6150025132,-0.1490723891|H,-5.954788 664,0.0001054049,-1.6429834956||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0277113|RMSD=3.250e-009|RMSF=1.316e-006|Dipole=-0.0412622,-0.1595765 ,-0.0403793|PG=C02 [X(C6H8)]||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 12:22:00 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\cylcohexdiene opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.2945183077,1.4710196728,-0.1586365332 H,0,-7.3501914171,1.7535000562,-0.2865753063 C,0,-5.37410872,2.3547628248,0.2595580194 H,0,-5.6331519015,3.3961618663,0.500015205 C,0,-3.6291413474,0.6708876599,0.2797823549 H,0,-2.5839227367,0.3479757527,0.3974903266 C,0,-3.9882000832,1.9581018143,0.4109273005 H,0,-3.2557401612,2.7475854163,0.6337570482 C,0,-4.6119023921,-0.4078867755,0.0138639599 H,0,-4.1725436018,-1.1403076061,-0.7159345216 H,0,-4.7730950548,-0.9684384877,0.9771134215 C,0,-5.9520465235,0.0735519448,-0.5193069816 H,0,-6.758831097,-0.6150025132,-0.1490723891 H,0,-5.954788664,0.0001054049,-1.6429834956 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4833 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0997 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4495 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1003 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3428 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.4833 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1234 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5205 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1234 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6622 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.793 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 122.5148 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.9966 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 120.5179 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 117.4855 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 121.6622 calculate D2E/DX2 analytically ! ! A8 A(6,5,9) 115.793 calculate D2E/DX2 analytically ! ! A9 A(7,5,9) 122.5148 calculate D2E/DX2 analytically ! ! A10 A(3,7,5) 120.5179 calculate D2E/DX2 analytically ! ! A11 A(3,7,8) 117.4855 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 121.9966 calculate D2E/DX2 analytically ! ! A13 A(5,9,10) 109.3592 calculate D2E/DX2 analytically ! ! A14 A(5,9,11) 107.6689 calculate D2E/DX2 analytically ! ! A15 A(5,9,12) 114.6153 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6863 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.8643 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.3534 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 114.6153 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 109.3592 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 107.6689 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 108.8643 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.3534 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.6863 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.4699 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -179.5827 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) 178.3914 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,7) -1.6612 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) -163.9021 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) -41.3587 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) 74.1931 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,9) 18.0627 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) 140.6061 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) -103.842 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,5) -7.4239 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,8) 172.5257 calculate D2E/DX2 analytically ! ! D13 D(4,3,7,5) 172.5257 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -7.5246 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,3) -179.5827 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 0.4699 calculate D2E/DX2 analytically ! ! D17 D(9,5,7,3) -1.6612 calculate D2E/DX2 analytically ! ! D18 D(9,5,7,8) 178.3914 calculate D2E/DX2 analytically ! ! D19 D(6,5,9,10) -41.3587 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,11) 74.1931 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,12) -163.9021 calculate D2E/DX2 analytically ! ! D22 D(7,5,9,10) 140.6061 calculate D2E/DX2 analytically ! ! D23 D(7,5,9,11) -103.842 calculate D2E/DX2 analytically ! ! D24 D(7,5,9,12) 18.0627 calculate D2E/DX2 analytically ! ! D25 D(5,9,12,1) -24.966 calculate D2E/DX2 analytically ! ! D26 D(5,9,12,13) -147.7767 calculate D2E/DX2 analytically ! ! D27 D(5,9,12,14) 96.0163 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) -147.7767 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 89.4126 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -26.7944 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) 96.0163 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -26.7944 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -143.0013 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 -6.294518 1.471020 -0.158637 2 1 0 -7.350191 1.753500 -0.286575 3 6 0 -5.374109 2.354763 0.259558 4 1 0 -5.633152 3.396162 0.500015 5 6 0 -3.629141 0.670888 0.279782 6 1 0 -2.583923 0.347976 0.397490 7 6 0 -3.988200 1.958102 0.410927 8 1 0 -3.255740 2.747585 0.633757 9 6 0 -4.611902 -0.407887 0.013864 10 1 0 -4.172544 -1.140308 -0.715935 11 1 0 -4.773095 -0.968438 0.977113 12 6 0 -5.952047 0.073552 -0.519307 13 1 0 -6.758831 -0.615003 -0.149072 14 1 0 -5.954789 0.000105 -1.642983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100277 0.000000 3 C 1.342774 2.136511 0.000000 4 H 2.139486 2.503056 1.099743 0.000000 5 C 2.817207 3.916507 2.425027 3.389938 0.000000 6 H 3.916507 5.016050 3.439674 4.312743 1.100277 7 C 2.425027 3.439674 1.449481 2.186737 1.342774 8 H 3.389938 4.312743 2.186737 2.467919 2.139486 9 C 2.528091 3.501440 2.876379 3.968637 1.483336 10 H 3.410629 4.319250 3.822416 4.918482 2.137093 11 H 3.091215 3.955665 3.452502 4.474043 2.117142 12 C 1.483336 2.197999 2.478823 3.490050 2.528091 13 H 2.137093 2.445080 3.302112 4.216386 3.410629 14 H 2.117142 2.619425 3.082412 4.028535 3.091215 6 7 8 9 10 6 H 0.000000 7 C 2.136511 0.000000 8 H 2.503056 1.099743 0.000000 9 C 2.197999 2.478823 3.490050 0.000000 10 H 2.445080 3.302112 4.216386 1.123424 0.000000 11 H 2.619425 3.082412 4.028535 1.126078 1.804609 12 C 3.501440 2.876379 3.968637 1.520540 2.163041 13 H 4.319250 3.822416 4.918482 2.163041 2.699289 14 H 3.955665 3.452502 4.474043 2.171392 2.310056 11 12 13 14 11 H 0.000000 12 C 2.171392 0.000000 13 H 2.310056 1.123424 0.000000 14 H 3.033049 1.126078 1.804609 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 0.025450 1.408374 0.117890 2 1 0 -0.004954 2.508020 0.096392 3 6 0 -0.025450 0.724294 1.272224 4 1 0 -0.107250 1.229290 2.245734 5 6 0 -0.025450 -1.408374 0.117890 6 1 0 0.004954 -2.508020 0.096392 7 6 0 0.025450 -0.724294 1.272224 8 1 0 0.107250 -1.229290 2.245734 9 6 0 -0.170738 -0.740850 -1.198768 10 1 0 0.476436 -1.262755 -1.954324 11 1 0 -1.236354 -0.878223 -1.535876 12 6 0 0.170738 0.740850 -1.198768 13 1 0 -0.476436 1.262755 -1.954324 14 1 0 1.236354 0.878223 -1.535876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488693 5.0365444 2.6558028 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7331907717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Diels Alder\Maleic\cylcohexdiene opt.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) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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(RAM1) = 0.277112845215E-01 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876953. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.10D-01 Max=3.38D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=2.06D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.89D-03 Max=2.46D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.51D-04 Max=3.31D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.04D-05 Max=3.22D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.52D-06 Max=3.60D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.81D-07 Max=3.83D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 6 RMS=7.30D-08 Max=3.18D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.74D-09 Max=3.37D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 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) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15737 -1.15728 -0.87771 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61859 -0.56621 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19183 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154913 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877233 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140046 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872728 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154913 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877233 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140046 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872728 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129150 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913749 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912181 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129150 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913749 0.000000 14 H 0.000000 0.912181 Mulliken charges: 1 1 C -0.154913 2 H 0.122767 3 C -0.140046 4 H 0.127272 5 C -0.154913 6 H 0.122767 7 C -0.140046 8 H 0.127272 9 C -0.129150 10 H 0.086251 11 H 0.087819 12 C -0.129150 13 H 0.086251 14 H 0.087819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032146 3 C -0.012775 5 C -0.032146 7 C -0.012775 9 C 0.044920 12 C 0.044920 APT charges: 1 1 C -0.110698 2 H 0.102478 3 C -0.120939 4 H 0.109506 5 C -0.110698 6 H 0.102478 7 C -0.120939 8 H 0.109506 9 C -0.043829 10 H 0.033541 11 H 0.029939 12 C -0.043829 13 H 0.033541 14 H 0.029939 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008220 3 C -0.011432 5 C -0.008220 7 C -0.011432 9 C 0.019651 12 C 0.019651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317331907717D+02 E-N=-2.214850751291D+02 KE=-2.018626706998D+01 Symmetry A KE=-1.162023588177D+01 Symmetry B KE=-8.566031188214D+00 Exact polarizability: 23.823 1.481 62.559 0.000 0.000 64.544 Approx polarizability: 15.862 0.650 41.910 0.000 0.000 48.623 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 --- -1.1735 -0.2504 -0.0808 0.0408 0.8406 1.2411 Low frequencies --- 99.8184 276.8247 457.6060 Diagonal vibrational polarizability: 4.5052070 0.4048475 0.4743036 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 A Frequencies -- 99.8184 276.8247 457.6060 Red. masses -- 1.6775 2.0820 1.9360 Frc consts -- 0.0098 0.0940 0.2389 IR Inten -- 0.0715 0.0876 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.01 0.18 0.00 0.00 -0.12 0.00 -0.01 2 1 0.17 0.00 0.03 0.49 0.01 0.03 -0.19 0.00 -0.02 3 6 0.08 0.00 0.01 -0.12 -0.01 -0.01 0.17 0.01 0.01 4 1 0.21 0.01 0.02 -0.18 0.01 -0.02 0.57 0.03 0.03 5 6 -0.06 0.00 0.01 0.18 0.00 0.00 0.12 0.00 -0.01 6 1 -0.17 0.00 0.03 0.49 0.01 -0.03 0.19 0.00 -0.02 7 6 -0.08 0.00 0.01 -0.12 -0.01 0.01 -0.17 -0.01 0.01 8 1 -0.21 -0.01 0.02 -0.18 0.01 0.02 -0.57 -0.03 0.03 9 6 0.14 -0.03 -0.02 -0.05 0.01 0.03 0.00 0.00 0.00 10 1 0.41 0.05 0.15 -0.25 0.01 -0.14 -0.16 0.02 -0.14 11 1 0.25 -0.24 -0.28 -0.14 0.03 0.28 -0.07 0.03 0.21 12 6 -0.14 0.03 -0.02 -0.05 0.01 -0.03 0.00 0.00 0.00 13 1 -0.41 -0.05 0.15 -0.25 0.01 0.14 0.16 -0.02 -0.14 14 1 -0.25 0.24 -0.28 -0.14 0.03 -0.28 0.07 -0.03 0.21 4 5 6 B A B Frequencies -- 544.8324 601.0777 721.6634 Red. masses -- 3.6878 5.9192 1.2080 Frc consts -- 0.6450 1.2600 0.3707 IR Inten -- 4.0343 0.1193 56.9320 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.11 0.01 0.37 0.01 -0.02 0.01 -0.03 2 1 0.26 0.05 -0.08 0.14 0.36 0.06 0.41 0.02 0.07 3 6 -0.01 0.14 0.15 0.00 0.02 -0.22 -0.03 -0.04 -0.05 4 1 0.11 0.04 0.20 0.04 -0.23 -0.08 0.34 0.01 -0.04 5 6 0.03 0.05 -0.11 -0.01 -0.37 0.01 -0.02 0.01 0.03 6 1 0.26 0.05 0.08 -0.14 -0.36 0.06 0.41 0.02 -0.07 7 6 -0.01 0.14 -0.15 0.00 -0.02 -0.22 -0.03 -0.04 0.05 8 1 0.11 0.04 -0.20 -0.04 0.23 -0.08 0.34 0.01 0.04 9 6 -0.06 -0.17 -0.18 0.03 -0.04 0.19 -0.04 0.03 0.02 10 1 0.11 -0.04 -0.12 0.03 0.15 0.06 0.25 0.08 0.21 11 1 0.03 -0.30 -0.35 0.02 0.01 0.20 0.08 -0.14 -0.25 12 6 -0.06 -0.17 0.18 -0.03 0.04 0.19 -0.04 0.03 -0.02 13 1 0.11 -0.04 0.12 -0.03 -0.15 0.06 0.25 0.08 -0.21 14 1 0.03 -0.30 0.35 -0.02 -0.01 0.20 0.08 -0.14 0.25 7 8 9 B A B Frequencies -- 828.2833 836.2290 967.6232 Red. masses -- 1.3563 1.2378 1.3777 Frc consts -- 0.5482 0.5100 0.7600 IR Inten -- 31.3044 0.2190 0.2237 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.05 0.02 0.00 -0.10 0.00 -0.01 2 1 -0.16 0.03 0.03 -0.62 0.00 -0.05 0.50 0.02 0.02 3 6 0.05 -0.03 -0.04 0.07 0.01 -0.01 0.08 0.00 0.00 4 1 -0.50 -0.04 -0.08 -0.16 -0.01 -0.02 -0.42 -0.02 -0.02 5 6 0.06 0.04 0.00 -0.05 -0.02 0.00 -0.10 0.00 0.01 6 1 -0.16 0.03 -0.03 0.62 0.00 -0.05 0.50 0.02 -0.02 7 6 0.05 -0.03 0.04 -0.07 -0.01 -0.01 0.08 0.00 0.00 8 1 -0.50 -0.04 0.08 0.16 0.01 -0.02 -0.42 -0.02 0.02 9 6 -0.08 0.01 -0.01 -0.05 0.00 0.01 0.02 -0.01 -0.01 10 1 0.20 0.15 0.11 0.11 -0.01 0.14 -0.06 -0.11 0.00 11 1 0.04 -0.31 -0.18 0.03 0.00 -0.20 -0.01 0.19 -0.02 12 6 -0.08 0.01 0.01 0.05 0.00 0.01 0.02 -0.01 0.01 13 1 0.20 0.15 -0.11 -0.11 0.01 0.14 -0.06 -0.11 0.00 14 1 0.04 -0.31 0.18 -0.03 0.00 -0.20 -0.01 0.19 0.02 10 11 12 B A A Frequencies -- 973.5129 982.6769 1042.3207 Red. masses -- 4.2466 1.5342 2.1874 Frc consts -- 2.3713 0.8729 1.4002 IR Inten -- 0.9543 0.1629 0.1091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.23 0.00 -0.03 0.00 0.00 -0.07 -0.06 -0.07 2 1 -0.04 0.22 0.08 0.15 0.01 0.04 0.25 -0.06 -0.38 3 6 -0.01 -0.12 -0.21 0.14 0.01 0.01 0.04 0.02 -0.03 4 1 0.16 -0.13 -0.17 -0.63 -0.01 -0.04 -0.10 0.11 -0.10 5 6 -0.01 0.23 0.00 0.03 0.00 0.00 0.07 0.06 -0.07 6 1 -0.04 0.22 -0.08 -0.15 -0.01 0.04 -0.25 0.06 -0.38 7 6 -0.01 -0.12 0.21 -0.14 -0.01 0.01 -0.04 -0.02 -0.03 8 1 0.16 -0.13 0.17 0.63 0.01 -0.04 0.10 -0.11 -0.10 9 6 0.04 -0.10 -0.16 0.05 -0.02 -0.02 -0.06 0.13 0.13 10 1 -0.27 -0.25 -0.28 -0.09 0.00 -0.14 0.23 0.23 0.26 11 1 -0.05 0.08 0.01 -0.02 -0.01 0.17 0.05 0.03 -0.15 12 6 0.04 -0.10 0.16 -0.05 0.02 -0.02 0.06 -0.13 0.13 13 1 -0.27 -0.25 0.28 0.09 0.00 -0.14 -0.23 -0.23 0.26 14 1 -0.05 0.08 -0.01 0.02 0.01 0.17 -0.05 -0.03 -0.15 13 14 15 A B A Frequencies -- 1076.3802 1098.9661 1156.4090 Red. masses -- 1.9312 1.5014 2.2755 Frc consts -- 1.3183 1.0683 1.7929 IR Inten -- 1.0195 1.8349 0.0460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.03 0.00 -0.09 -0.04 -0.02 0.13 0.02 2 1 0.26 0.05 0.30 0.01 -0.08 -0.11 0.07 0.12 -0.56 3 6 0.04 -0.02 0.00 0.01 0.01 -0.05 -0.01 0.14 0.12 4 1 -0.04 -0.14 0.06 0.01 0.38 -0.24 0.00 0.24 0.07 5 6 0.11 -0.04 0.03 0.00 -0.09 0.04 0.02 -0.13 0.02 6 1 -0.26 -0.05 0.30 0.01 -0.08 0.11 -0.07 -0.12 -0.56 7 6 -0.04 0.02 0.00 0.01 0.01 0.05 0.01 -0.14 0.12 8 1 0.04 0.14 0.06 0.01 0.38 0.24 0.00 -0.24 0.07 9 6 -0.14 -0.06 -0.05 -0.01 0.02 -0.10 -0.02 -0.01 -0.07 10 1 0.09 -0.23 0.25 -0.02 0.35 -0.32 -0.05 -0.01 -0.11 11 1 0.01 -0.05 -0.39 0.00 0.11 -0.14 0.02 0.05 -0.19 12 6 0.14 0.06 -0.05 -0.01 0.02 0.10 0.02 0.01 -0.07 13 1 -0.09 0.23 0.25 -0.02 0.35 0.32 0.05 0.01 -0.11 14 1 -0.01 0.05 -0.39 0.00 0.11 0.14 -0.02 -0.05 -0.19 16 17 18 B A A Frequencies -- 1171.9993 1180.9570 1202.9393 Red. masses -- 1.1391 1.1528 1.0642 Frc consts -- 0.9218 0.9473 0.9073 IR Inten -- 3.2885 0.6174 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 2 1 -0.10 -0.02 -0.06 0.00 -0.01 -0.12 -0.01 0.01 0.21 3 6 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 4 1 -0.02 0.06 -0.04 0.00 -0.09 0.03 0.00 0.59 -0.30 5 6 0.06 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 6 1 -0.10 -0.02 0.06 0.00 0.01 -0.12 0.01 -0.01 0.21 7 6 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 8 1 -0.02 0.06 0.04 0.00 0.09 0.03 0.00 -0.59 -0.30 9 6 -0.04 0.00 -0.01 0.08 0.02 0.01 0.00 -0.04 0.02 10 1 -0.01 -0.30 0.22 -0.07 -0.47 0.23 0.00 -0.11 0.08 11 1 0.01 0.47 -0.34 0.03 0.44 -0.04 0.00 0.04 0.02 12 6 -0.04 0.00 0.01 -0.08 -0.02 0.01 0.00 0.04 0.02 13 1 -0.01 -0.30 -0.22 0.07 0.47 0.23 0.00 0.11 0.08 14 1 0.01 0.47 0.34 -0.03 -0.44 -0.04 0.00 -0.04 0.02 19 20 21 B A B Frequencies -- 1222.9866 1246.3254 1345.2989 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9871 1.3753 IR Inten -- 0.1509 0.4629 0.1222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.01 -0.02 0.00 0.01 -0.02 -0.07 2 1 0.04 0.00 -0.58 0.01 -0.02 -0.26 -0.03 -0.01 0.39 3 6 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.06 -0.03 4 1 0.01 -0.33 0.15 0.00 -0.01 -0.01 0.00 -0.38 0.20 5 6 0.00 0.01 0.02 -0.01 0.02 0.00 0.01 -0.02 0.07 6 1 0.04 0.00 0.58 -0.01 0.02 -0.26 -0.03 -0.01 -0.39 7 6 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.06 0.03 8 1 0.01 -0.33 -0.15 0.00 0.01 -0.01 0.00 -0.38 -0.20 9 6 -0.01 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.04 0.02 10 1 0.03 0.15 -0.06 0.01 -0.31 0.23 -0.04 0.22 -0.18 11 1 0.00 0.08 -0.04 -0.07 -0.43 0.30 0.03 0.18 -0.19 12 6 -0.01 0.01 0.00 0.03 0.04 0.00 -0.01 -0.04 -0.02 13 1 0.03 0.15 0.06 -0.01 0.31 0.23 -0.04 0.22 0.18 14 1 0.00 0.08 0.04 0.07 0.43 0.30 0.03 0.18 0.19 22 23 24 B A A Frequencies -- 1383.2841 1389.6754 1427.8032 Red. masses -- 1.1226 1.1473 2.8359 Frc consts -- 1.2656 1.3055 3.4063 IR Inten -- 0.2490 2.7009 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.07 -0.01 2 1 0.01 -0.01 -0.05 0.00 0.02 0.08 -0.04 0.07 0.44 3 6 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.07 0.02 4 1 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 0.02 0.05 5 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.01 6 1 0.01 -0.01 0.05 0.00 -0.02 0.08 0.04 -0.07 0.44 7 6 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 -0.07 0.02 8 1 0.00 0.00 0.00 0.00 0.01 0.04 0.01 -0.02 0.05 9 6 0.02 0.05 0.05 -0.02 0.00 -0.07 0.03 0.26 -0.07 10 1 -0.42 -0.19 -0.20 0.42 0.16 0.23 -0.11 -0.25 0.13 11 1 0.17 -0.27 -0.37 -0.17 0.25 0.37 0.04 -0.34 0.08 12 6 0.02 0.05 -0.05 0.02 0.00 -0.07 -0.03 -0.26 -0.07 13 1 -0.42 -0.19 0.20 -0.42 -0.16 0.23 0.11 0.25 0.13 14 1 0.17 -0.27 0.37 0.17 -0.25 0.37 -0.04 0.34 0.08 25 26 27 B A A Frequencies -- 1456.5930 1494.9654 1844.9515 Red. masses -- 2.4878 4.2672 9.7800 Frc consts -- 3.1099 5.6190 19.6136 IR Inten -- 2.4438 0.9912 2.5558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.09 0.02 -0.07 -0.21 -0.02 -0.17 0.39 2 1 0.00 0.07 -0.07 -0.03 -0.03 0.41 0.02 -0.18 -0.01 3 6 0.00 -0.06 0.04 -0.01 0.27 0.03 0.01 0.34 -0.31 4 1 -0.01 0.28 -0.12 0.00 -0.29 0.30 0.02 0.01 -0.18 5 6 -0.01 0.09 -0.09 -0.02 0.07 -0.21 0.02 0.17 0.39 6 1 0.00 0.07 0.07 0.03 0.03 0.41 -0.02 0.18 -0.01 7 6 0.00 -0.06 -0.04 0.01 -0.27 0.03 -0.01 -0.34 -0.31 8 1 -0.01 0.28 0.12 0.00 0.29 0.30 -0.02 -0.01 -0.18 9 6 0.00 -0.12 0.18 0.01 -0.10 0.12 -0.01 0.01 -0.05 10 1 0.01 0.41 -0.21 -0.07 -0.06 0.02 -0.03 0.11 -0.10 11 1 0.06 0.27 -0.20 0.03 -0.03 -0.02 0.03 0.05 -0.07 12 6 0.00 -0.12 -0.18 -0.01 0.10 0.12 0.01 -0.01 -0.05 13 1 0.01 0.41 0.21 0.07 0.06 0.02 0.03 -0.11 -0.10 14 1 0.06 0.27 0.20 -0.03 0.03 -0.02 -0.03 -0.05 -0.07 28 29 30 B A B Frequencies -- 1856.1899 2984.9491 3006.9121 Red. masses -- 9.0677 1.0849 1.0932 Frc consts -- 18.4074 5.6950 5.8238 IR Inten -- 2.8544 0.0002 2.4698 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.16 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 0.19 0.08 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.21 0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.26 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.16 0.41 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.19 -0.08 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 -0.21 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.26 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 -0.07 -0.06 0.01 0.01 0.06 -0.01 -0.01 10 1 -0.05 0.05 -0.08 0.22 -0.19 -0.29 -0.23 0.21 0.30 11 1 0.02 0.03 -0.05 0.54 0.07 0.19 -0.52 -0.08 -0.18 12 6 0.00 0.01 0.07 0.06 -0.01 0.01 0.06 -0.01 0.01 13 1 -0.05 0.05 0.08 -0.22 0.19 -0.29 -0.23 0.21 -0.30 14 1 0.02 0.03 0.05 -0.54 -0.07 0.19 -0.52 -0.08 0.18 31 32 33 A B B Frequencies -- 3074.9099 3076.0039 3178.4708 Red. masses -- 1.0482 1.0512 1.0759 Frc consts -- 5.8390 5.8601 6.4041 IR Inten -- 2.9445 0.8761 30.1173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 2 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.59 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 4 1 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.17 -0.34 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.59 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.17 0.34 9 6 0.00 -0.02 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 10 1 -0.34 0.26 0.38 0.33 -0.25 -0.37 0.00 0.00 0.01 11 1 0.40 0.04 0.11 -0.42 -0.04 -0.12 0.00 0.00 0.00 12 6 0.00 0.02 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 13 1 0.34 -0.26 0.38 0.33 -0.25 0.37 0.00 0.00 -0.01 14 1 -0.40 -0.04 0.11 -0.42 -0.04 0.12 0.00 0.00 0.00 34 35 36 A B A Frequencies -- 3179.7564 3189.4732 3198.1031 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4030 6.4797 6.5579 IR Inten -- 22.5735 20.2355 27.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 2 1 -0.02 0.63 -0.01 -0.01 0.38 -0.01 -0.01 0.32 -0.01 3 6 0.00 0.01 0.02 0.00 -0.02 -0.04 0.00 -0.02 -0.05 4 1 0.02 -0.15 -0.28 -0.04 0.27 0.53 -0.05 0.29 0.56 5 6 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 6 1 0.02 -0.63 -0.01 -0.01 0.38 0.01 0.01 -0.32 -0.01 7 6 0.00 -0.01 0.02 0.00 -0.02 0.04 0.00 0.02 -0.05 8 1 -0.02 0.15 -0.28 -0.04 0.27 -0.53 0.05 -0.29 0.56 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 350.51214 358.32925 679.54638 X 0.00000 0.04606 0.99894 Y 0.00000 0.99894 -0.04606 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24711 0.24172 0.12746 Rotational constants (GHZ): 5.14887 5.03654 2.65580 Zero-point vibrational energy 327637.8 (Joules/Mol) 78.30733 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.62 398.29 658.39 783.89 864.82 (Kelvin) 1038.31 1191.71 1203.15 1392.19 1400.67 1413.85 1499.67 1548.67 1581.17 1663.81 1686.24 1699.13 1730.76 1759.60 1793.18 1935.58 1990.23 1999.43 2054.29 2095.71 2150.92 2654.47 2670.64 4294.67 4326.27 4424.10 4425.68 4573.10 4574.95 4588.93 4601.35 Zero-point correction= 0.124791 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096776 Sum of electronic and zero-point Energies= 0.152502 Sum of electronic and thermal Energies= 0.157726 Sum of electronic and thermal Enthalpies= 0.158670 Sum of electronic and thermal Free Energies= 0.124488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.169 71.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.571 Vibrational 79.808 13.207 8.316 Vibration 1 0.604 1.949 3.458 Vibration 2 0.678 1.716 1.553 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.306216D-44 -44.513973 -102.497210 Total V=0 0.768470D+13 12.885627 29.670252 Vib (Bot) 0.207974D-56 -56.681991 -130.515108 Vib (Bot) 1 0.205608D+01 0.313041 0.720802 Vib (Bot) 2 0.695684D+00 -0.157588 -0.362860 Vib (Bot) 3 0.372426D+00 -0.428960 -0.987717 Vib (Bot) 4 0.289465D+00 -0.538404 -1.239721 Vib (Bot) 5 0.248145D+00 -0.605295 -1.393743 Vib (V=0) 0.521926D+01 0.717609 1.652355 Vib (V=0) 1 0.261600D+01 0.417638 0.961648 Vib (V=0) 2 0.135672D+01 0.132491 0.305073 Vib (V=0) 3 0.112346D+01 0.050557 0.116412 Vib (V=0) 4 0.107775D+01 0.032516 0.074871 Vib (V=0) 5 0.105819D+01 0.024564 0.056560 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.522900D+05 4.718419 10.864560 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000553 0.000003654 -0.000001076 2 1 0.000000921 -0.000000015 0.000000321 3 6 0.000001160 -0.000000111 0.000000547 4 1 -0.000000023 -0.000000642 -0.000000113 5 6 0.000002034 0.000002074 0.000002525 6 1 -0.000000782 0.000000553 -0.000000185 7 6 -0.000001010 0.000000689 -0.000000400 8 1 -0.000000286 -0.000000555 -0.000000190 9 6 0.000000355 -0.000001688 -0.000003271 10 1 0.000000869 0.000000550 -0.000000727 11 1 -0.000000915 -0.000001329 0.000000813 12 6 -0.000001464 -0.000002599 0.000002186 13 1 -0.000000599 0.000000494 0.000000991 14 1 0.000000294 -0.000001076 -0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002902 RMS 0.000000732 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 --- 0.00064 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02788 0.02791 0.03876 0.03982 0.04102 Eigenvalues --- 0.04377 0.08614 0.08798 0.08938 0.10580 Eigenvalues --- 0.11123 0.11386 0.11609 0.11654 0.17005 Eigenvalues --- 0.17826 0.18754 0.31564 0.31685 0.32067 Eigenvalues --- 0.33179 0.35414 0.35657 0.36377 0.36814 Eigenvalues --- 0.40679 0.44335 0.46919 0.50520 0.72845 Eigenvalues --- 0.79640 Angle between quadratic step and forces= 71.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035744 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.54D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.80310 0.00000 0.00000 0.00000 0.00000 2.80309 R4 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R5 2.73912 0.00000 0.00000 -0.00001 -0.00001 2.73911 R6 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R7 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R8 2.80310 0.00000 0.00000 0.00000 0.00000 2.80309 R9 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R10 2.12296 0.00000 0.00000 0.00001 0.00001 2.12297 R11 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R12 2.87340 0.00000 0.00000 0.00001 0.00001 2.87341 R13 2.12296 0.00000 0.00000 0.00001 0.00001 2.12297 R14 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 A1 2.12341 0.00000 0.00000 -0.00002 -0.00002 2.12339 A2 2.02097 0.00000 0.00000 -0.00003 -0.00003 2.02094 A3 2.13829 0.00000 0.00000 0.00005 0.00005 2.13834 A4 2.12924 0.00000 0.00000 -0.00001 -0.00001 2.12923 A5 2.10343 0.00000 0.00000 0.00001 0.00001 2.10345 A6 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A7 2.12341 0.00000 0.00000 -0.00002 -0.00002 2.12339 A8 2.02097 0.00000 0.00000 -0.00003 -0.00003 2.02094 A9 2.13829 0.00000 0.00000 0.00005 0.00005 2.13834 A10 2.10343 0.00000 0.00000 0.00001 0.00001 2.10345 A11 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A12 2.12924 0.00000 0.00000 -0.00001 -0.00001 2.12923 A13 1.90868 0.00000 0.00000 -0.00006 -0.00006 1.90862 A14 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A15 2.00041 0.00000 0.00000 0.00008 0.00008 2.00049 A16 1.86203 0.00000 0.00000 -0.00001 -0.00001 1.86201 A17 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A18 1.90858 0.00000 0.00000 -0.00001 -0.00001 1.90856 A19 2.00041 0.00000 0.00000 0.00008 0.00008 2.00049 A20 1.90868 0.00000 0.00000 -0.00006 -0.00006 1.90862 A21 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A22 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A23 1.90858 0.00000 0.00000 -0.00001 -0.00001 1.90856 A24 1.86203 0.00000 0.00000 -0.00001 -0.00001 1.86201 D1 0.00820 0.00000 0.00000 -0.00001 -0.00001 0.00819 D2 -3.13431 0.00000 0.00000 -0.00001 -0.00001 -3.13432 D3 3.11352 0.00000 0.00000 0.00005 0.00005 3.11356 D4 -0.02899 0.00000 0.00000 0.00005 0.00005 -0.02894 D5 -2.86063 0.00000 0.00000 -0.00049 -0.00049 -2.86112 D6 -0.72185 0.00000 0.00000 -0.00048 -0.00048 -0.72232 D7 1.29491 0.00000 0.00000 -0.00052 -0.00052 1.29439 D8 0.31525 0.00000 0.00000 -0.00054 -0.00054 0.31471 D9 2.45404 0.00000 0.00000 -0.00053 -0.00053 2.45350 D10 -1.81239 0.00000 0.00000 -0.00058 -0.00058 -1.81296 D11 -0.12957 0.00000 0.00000 0.00022 0.00022 -0.12935 D12 3.01114 0.00000 0.00000 0.00023 0.00023 3.01137 D13 3.01114 0.00000 0.00000 0.00023 0.00023 3.01137 D14 -0.13133 0.00000 0.00000 0.00023 0.00023 -0.13110 D15 -3.13431 0.00000 0.00000 -0.00001 -0.00001 -3.13432 D16 0.00820 0.00000 0.00000 -0.00001 -0.00001 0.00819 D17 -0.02899 0.00000 0.00000 0.00005 0.00005 -0.02894 D18 3.11352 0.00000 0.00000 0.00005 0.00005 3.11356 D19 -0.72185 0.00000 0.00000 -0.00048 -0.00048 -0.72232 D20 1.29491 0.00000 0.00000 -0.00052 -0.00052 1.29439 D21 -2.86063 0.00000 0.00000 -0.00049 -0.00049 -2.86112 D22 2.45404 0.00000 0.00000 -0.00053 -0.00053 2.45350 D23 -1.81239 0.00000 0.00000 -0.00058 -0.00058 -1.81296 D24 0.31525 0.00000 0.00000 -0.00054 -0.00054 0.31471 D25 -0.43574 0.00000 0.00000 0.00075 0.00075 -0.43498 D26 -2.57919 0.00000 0.00000 0.00077 0.00077 -2.57842 D27 1.67580 0.00000 0.00000 0.00080 0.00080 1.67660 D28 -2.57919 0.00000 0.00000 0.00077 0.00077 -2.57842 D29 1.56054 0.00000 0.00000 0.00079 0.00079 1.56134 D30 -0.46765 0.00000 0.00000 0.00082 0.00082 -0.46683 D31 1.67580 0.00000 0.00000 0.00080 0.00080 1.67660 D32 -0.46765 0.00000 0.00000 0.00082 0.00082 -0.46683 D33 -2.49584 0.00000 0.00000 0.00085 0.00085 -2.49500 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-3.039858D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4833 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4495 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1003 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3428 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4833 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6622 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.793 -DE/DX = 0.0 ! ! A3 A(3,1,12) 122.5148 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9966 -DE/DX = 0.0 ! ! A5 A(1,3,7) 120.5179 -DE/DX = 0.0 ! ! A6 A(4,3,7) 117.4855 -DE/DX = 0.0 ! ! A7 A(6,5,7) 121.6622 -DE/DX = 0.0 ! ! A8 A(6,5,9) 115.793 -DE/DX = 0.0 ! ! A9 A(7,5,9) 122.5148 -DE/DX = 0.0 ! ! A10 A(3,7,5) 120.5179 -DE/DX = 0.0 ! ! A11 A(3,7,8) 117.4855 -DE/DX = 0.0 ! ! A12 A(5,7,8) 121.9966 -DE/DX = 0.0 ! ! A13 A(5,9,10) 109.3592 -DE/DX = 0.0 ! ! A14 A(5,9,11) 107.6689 -DE/DX = 0.0 ! ! A15 A(5,9,12) 114.6153 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6863 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8643 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3534 -DE/DX = 0.0 ! ! A19 A(1,12,9) 114.6153 -DE/DX = 0.0 ! ! A20 A(1,12,13) 109.3592 -DE/DX = 0.0 ! ! A21 A(1,12,14) 107.6689 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.8643 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3534 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6863 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.4699 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -179.5827 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) 178.3914 -DE/DX = 0.0 ! ! D4 D(12,1,3,7) -1.6612 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) -163.9021 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -41.3587 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 74.1931 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) 18.0627 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) 140.6061 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -103.842 -DE/DX = 0.0 ! ! D11 D(1,3,7,5) -7.4239 -DE/DX = 0.0 ! ! D12 D(1,3,7,8) 172.5257 -DE/DX = 0.0 ! ! D13 D(4,3,7,5) 172.5257 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -7.5246 -DE/DX = 0.0 ! ! D15 D(6,5,7,3) -179.5827 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 0.4699 -DE/DX = 0.0 ! ! D17 D(9,5,7,3) -1.6612 -DE/DX = 0.0 ! ! D18 D(9,5,7,8) 178.3914 -DE/DX = 0.0 ! ! D19 D(6,5,9,10) -41.3587 -DE/DX = 0.0 ! ! D20 D(6,5,9,11) 74.1931 -DE/DX = 0.0 ! ! D21 D(6,5,9,12) -163.9021 -DE/DX = 0.0 ! ! D22 D(7,5,9,10) 140.6061 -DE/DX = 0.0 ! ! D23 D(7,5,9,11) -103.842 -DE/DX = 0.0 ! ! D24 D(7,5,9,12) 18.0627 -DE/DX = 0.0 ! ! D25 D(5,9,12,1) -24.966 -DE/DX = 0.0 ! ! D26 D(5,9,12,13) -147.7767 -DE/DX = 0.0 ! ! D27 D(5,9,12,14) 96.0163 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -147.7767 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 89.4126 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -26.7944 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 96.0163 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -26.7944 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -143.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RAM1|ZDO|C6H8|RP2513|20-Jan-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-6.2945183077,1.4710196728,-0.1586365332|H,-7.35 01914171,1.7535000562,-0.2865753063|C,-5.37410872,2.3547628248,0.25955 80194|H,-5.6331519015,3.3961618663,0.500015205|C,-3.6291413474,0.67088 76599,0.2797823549|H,-2.5839227367,0.3479757527,0.3974903266|C,-3.9882 000832,1.9581018143,0.4109273005|H,-3.2557401612,2.7475854163,0.633757 0482|C,-4.6119023921,-0.4078867755,0.0138639599|H,-4.1725436018,-1.140 3076061,-0.7159345216|H,-4.7730950548,-0.9684384877,0.9771134215|C,-5. 9520465235,0.0735519448,-0.5193069816|H,-6.758831097,-0.6150025132,-0. 1490723891|H,-5.954788664,0.0001054049,-1.6429834956||Version=EM64W-G0 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 12:22:03 2016.