Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12608. 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 09-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Cyclo hexadiene_OPT.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=3900000,71=2,75=-5,140=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=3900000,71=1,75=-5,135=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 -2.91022 1.03715 0. C -1.51517 3.45341 -0.0012 C -2.91 3.45333 -0.00168 C -3.6076 2.24513 -0.00068 H -3.45998 0.08483 0.00045 H -0.96497 4.40555 -0.00126 H -3.46012 4.40561 -0.00263 H -4.7072 2.24531 -0.00086 C -1.51506 1.03715 0. H -1.2061 0.5022 0.87365 H -1.20603 0.50223 -0.87365 C -0.81752 2.2449 0. H -0.199 2.24415 -0.87312 H -0.2005 2.24498 0.87418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3948 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3952 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3948 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3951 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0998 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0996 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) 1.3947 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(4,1,5) 120.0043 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 119.9985 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 119.9972 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 120.0249 calculate D2E/DX2 analytically ! ! A5 A(3,2,12) 119.994 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 119.9811 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0047 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.0113 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.984 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.008 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 119.992 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 106.7829 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 106.7865 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 120.0086 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.4712 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 106.7699 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 106.7663 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 119.9942 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 106.7925 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 106.7944 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 106.7679 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 106.766 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.9798 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.0056 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 0.0149 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 179.9892 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,10) 121.5124 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,11) -121.4459 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,12) 0.0323 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,10) -58.4929 calculate D2E/DX2 analytically ! ! D9 D(5,1,9,11) 58.5488 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,12) -179.9729 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -179.9563 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) 0.0311 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,4) 0.0131 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,7) -179.9995 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,9) 0.0341 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 121.5095 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -121.4403 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,9) -179.9964 calculate D2E/DX2 analytically ! ! D19 D(6,2,12,13) -58.5211 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,14) 58.5292 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) -0.0376 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 179.9881 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 179.975 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 0.0007 calculate D2E/DX2 analytically ! ! D25 D(1,9,12,2) -0.0568 calculate D2E/DX2 analytically ! ! D26 D(1,9,12,13) -121.5443 calculate D2E/DX2 analytically ! ! D27 D(1,9,12,14) 121.4316 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) -121.5433 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 116.9692 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -0.0549 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) 121.4314 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -0.0561 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -117.0802 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 -2.910217 1.037152 0.000000 2 6 0 -1.515173 3.453412 -0.001199 3 6 0 -2.909998 3.453334 -0.001678 4 6 0 -3.607599 2.245128 -0.000682 5 1 0 -3.459976 0.084835 0.000450 6 1 0 -0.964973 4.405555 -0.001258 7 1 0 -3.460120 4.405615 -0.002631 8 1 0 -4.707203 2.245311 -0.000862 9 6 0 -1.515057 1.037152 0.000000 10 1 0 -1.206098 0.502196 0.873651 11 1 0 -1.206034 0.502233 -0.873651 12 6 0 -0.817519 2.244903 0.000000 13 1 0 -0.199004 2.244153 -0.873120 14 1 0 -0.200505 2.244981 0.874182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.790065 0.000000 3 C 2.416183 1.394825 0.000000 4 C 1.394829 2.416236 1.395138 0.000000 5 H 1.099610 3.889675 3.413102 2.165331 0.000000 6 H 3.889745 1.099680 2.165606 3.413344 4.989355 7 H 3.413055 2.165528 1.099761 2.165516 4.320781 8 H 2.165365 3.412999 2.165471 1.099604 2.494641 9 C 1.395160 2.416260 2.789946 2.416183 2.165553 10 H 1.988332 3.093633 3.518336 3.093457 2.452883 11 H 1.988377 3.092927 3.517503 3.093101 2.453269 12 C 2.416205 1.395427 2.416356 2.790080 3.412986 13 H 3.093520 1.988681 3.093706 3.518475 4.007458 14 H 3.092828 1.988705 3.093315 3.517624 4.006718 6 7 8 9 10 6 H 0.000000 7 H 2.495147 0.000000 8 H 4.320988 2.494420 0.000000 9 C 3.413024 3.889707 3.413128 0.000000 10 H 4.007470 4.591858 4.007613 1.070000 0.000000 11 H 4.006882 4.590857 4.007276 1.070000 1.747303 12 C 2.165678 3.413506 3.889684 1.394712 1.987785 13 H 2.453265 4.008060 4.591807 1.987759 2.664557 14 H 2.453342 4.007771 4.590863 1.987735 2.012093 11 12 13 14 11 H 0.000000 12 C 1.987740 0.000000 13 H 2.012063 1.070000 0.000000 14 H 2.665179 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060647 -1.394976 -0.000056 2 6 0 0.060194 1.395089 0.000078 3 6 0 1.268219 0.697800 0.000223 4 6 0 1.268476 -0.697338 -0.000240 5 1 0 0.060767 -2.494586 -0.000087 6 1 0 0.059604 2.494769 -0.000283 7 1 0 2.220692 1.247589 0.000494 8 1 0 2.220939 -1.246831 -0.000323 9 6 0 -1.147707 -0.697586 0.000277 10 1 0 -1.683136 -1.006810 -0.872991 11 1 0 -1.682305 -1.006079 0.874312 12 6 0 -1.148137 0.697126 -0.000255 13 1 0 -1.683777 1.005983 0.873013 14 1 0 -1.682930 1.005282 -0.874290 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4404252 5.3361450 2.7852552 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.5116698266 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= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.892338180893E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0045 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.69D-02 Max=1.00D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.05D-03 Max=2.41D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.04D-04 Max=3.40D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=6.13D-05 Max=3.40D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.29D-05 Max=7.42D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.90D-06 Max=1.45D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 38 RMS=2.45D-07 Max=1.17D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=3.62D-08 Max=2.19D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=5.03D-09 Max=2.33D-08 NDo= 45 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14824 -0.97999 -0.96580 -0.79686 -0.77583 Alpha occ. eigenvalues -- -0.64207 -0.62052 -0.57548 -0.54827 -0.50740 Alpha occ. eigenvalues -- -0.49645 -0.46674 -0.42754 -0.42010 -0.40935 Alpha occ. eigenvalues -- -0.30141 Alpha virt. eigenvalues -- 0.01028 0.08049 0.15858 0.16060 0.18838 Alpha virt. eigenvalues -- 0.19359 0.19934 0.20358 0.21578 0.21804 Alpha virt. eigenvalues -- 0.22605 0.23019 0.23366 0.24072 0.24578 Alpha virt. eigenvalues -- 0.25498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126684 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.126707 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170719 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.170767 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863622 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863616 7 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.859331 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859343 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.280243 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849691 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849675 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280174 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 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 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 0.849718 0.000000 14 H 0.000000 0.849711 Mulliken charges: 1 1 C -0.126684 2 C -0.126707 3 C -0.170719 4 C -0.170767 5 H 0.136378 6 H 0.136384 7 H 0.140669 8 H 0.140657 9 C -0.280243 10 H 0.150309 11 H 0.150325 12 C -0.280174 13 H 0.150282 14 H 0.150289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009694 2 C 0.009678 3 C -0.030050 4 C -0.030110 9 C 0.020391 12 C 0.020397 APT charges: 1 1 C -0.126684 2 C -0.126707 3 C -0.170719 4 C -0.170767 5 H 0.136378 6 H 0.136384 7 H 0.140669 8 H 0.140657 9 C -0.280243 10 H 0.150309 11 H 0.150325 12 C -0.280174 13 H 0.150282 14 H 0.150289 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009694 2 C 0.009678 3 C -0.030050 4 C -0.030110 9 C 0.020391 12 C 0.020397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9655 Y= -0.0005 Z= -0.0001 Tot= 0.9655 N-N= 1.355116698266D+02 E-N=-2.307824063583D+02 KE=-1.989835795645D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.788 0.002 42.060 -0.002 -0.001 13.385 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.127356331 0.043168124 -0.000022575 2 6 -0.100871927 0.088484641 -0.000072027 3 6 0.061241635 0.052082525 -0.000001703 4 6 -0.014414918 -0.079045423 0.000002417 5 1 0.002660042 0.004630715 0.000003735 6 1 -0.002728727 -0.004651243 -0.000022605 7 1 0.002749856 -0.005532061 0.000004541 8 1 0.006090690 0.000397576 0.000012156 9 6 0.000882559 -0.100218051 -0.000001020 10 1 0.011597540 -0.028812972 0.024176263 11 1 0.011584371 -0.028817366 -0.024181389 12 6 0.087103766 0.049542739 0.000048998 13 1 0.030752495 0.004368655 -0.024136861 14 1 0.030708949 0.004402141 0.024190069 ------------------------------------------------------------------- Cartesian Forces: Max 0.127356331 RMS 0.042375711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.158618881 RMS 0.029782183 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 --- -0.00014 0.00496 0.00906 0.01722 0.02147 Eigenvalues --- 0.02709 0.02905 0.03453 0.03703 0.03960 Eigenvalues --- 0.04074 0.10200 0.10475 0.10797 0.10827 Eigenvalues --- 0.10923 0.10950 0.11084 0.12622 0.15552 Eigenvalues --- 0.16554 0.17578 0.25835 0.25862 0.27221 Eigenvalues --- 0.27596 0.29125 0.29220 0.29908 0.31066 Eigenvalues --- 0.47935 0.52483 0.56372 0.60894 0.66440 Eigenvalues --- 0.77437 RFO step: Lambda=-8.70204931D-02 EMin=-1.42634492D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.07960623 RMS(Int)= 0.00423316 Iteration 2 RMS(Cart)= 0.00434828 RMS(Int)= 0.00101813 Iteration 3 RMS(Cart)= 0.00001590 RMS(Int)= 0.00101806 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 -0.03432 0.00000 -0.07148 -0.07141 2.56444 R2 2.07796 -0.00534 0.00000 -0.01197 -0.01197 2.06599 R3 2.63647 0.10337 0.00000 0.11072 0.11063 2.74710 R4 2.63584 -0.03434 0.00000 -0.07150 -0.07143 2.56441 R5 2.07809 -0.00539 0.00000 -0.01207 -0.01207 2.06603 R6 2.63697 0.10309 0.00000 0.11050 0.11041 2.74739 R7 2.63643 0.05928 0.00000 0.07344 0.07360 2.71003 R8 2.07825 -0.00617 0.00000 -0.01307 -0.01307 2.06518 R9 2.07795 -0.00609 0.00000 -0.01289 -0.01289 2.06506 R10 2.02201 0.03749 0.00000 0.04717 0.04717 2.06917 R11 2.02201 0.03750 0.00000 0.05236 0.05236 2.07437 R12 2.63562 0.15862 0.00000 0.14417 0.14406 2.77969 R13 2.02201 0.03747 0.00000 0.04716 0.04716 2.06917 R14 2.02201 0.03747 0.00000 0.05235 0.05235 2.07436 A1 2.09447 -0.00574 0.00000 0.00511 0.00586 2.10033 A2 2.09437 0.01146 0.00000 0.03317 0.03160 2.12597 A3 2.09435 -0.00572 0.00000 -0.03827 -0.03751 2.05683 A4 2.09483 -0.00580 0.00000 0.00497 0.00572 2.10055 A5 2.09429 0.01152 0.00000 0.03319 0.03163 2.12592 A6 2.09407 -0.00572 0.00000 -0.03816 -0.03740 2.05666 A7 2.09448 0.02021 0.00000 0.01106 0.00979 2.10426 A8 2.09459 -0.00970 0.00000 0.01146 0.01209 2.10668 A9 2.09411 -0.01051 0.00000 -0.02252 -0.02188 2.07223 A10 2.09440 0.02019 0.00000 0.01109 0.00982 2.10421 A11 2.09453 -0.00968 0.00000 0.01149 0.01212 2.10666 A12 2.09426 -0.01051 0.00000 -0.02259 -0.02194 2.07231 A13 1.86371 0.00737 0.00000 0.02330 0.02528 1.88899 A14 1.86378 0.00734 0.00000 0.00200 0.00131 1.86508 A15 2.09455 -0.03172 0.00000 -0.04438 -0.04555 2.04899 A16 1.91063 -0.01061 0.00000 -0.02617 -0.02653 1.88411 A17 1.86349 0.01373 0.00000 0.02200 0.02193 1.88542 A18 1.86342 0.01374 0.00000 0.02137 0.02224 1.88566 A19 2.09429 -0.03165 0.00000 -0.04425 -0.04542 2.04887 A20 1.86388 0.00733 0.00000 0.02320 0.02519 1.88907 A21 1.86391 0.00731 0.00000 0.00193 0.00124 1.86515 A22 1.86345 0.01373 0.00000 0.02201 0.02193 1.88538 A23 1.86342 0.01374 0.00000 0.02138 0.02224 1.88566 A24 1.91063 -0.01060 0.00000 -0.02615 -0.02651 1.88413 D1 -3.14124 -0.00001 0.00000 0.00496 0.00564 -3.13560 D2 -0.00010 0.00000 0.00000 0.00217 0.00193 0.00183 D3 0.00026 -0.00002 0.00000 -0.00456 -0.00548 -0.00522 D4 3.14140 -0.00001 0.00000 -0.00735 -0.00920 3.13221 D5 2.12079 0.00251 0.00000 0.11502 0.11637 2.23716 D6 -2.11963 -0.00250 0.00000 0.09726 0.09879 -2.02084 D7 0.00056 0.00001 0.00000 0.09653 0.09809 0.09866 D8 -1.02089 0.00250 0.00000 0.10550 0.10552 -0.91538 D9 1.02187 -0.00250 0.00000 0.08774 0.08794 1.10980 D10 -3.14112 0.00000 0.00000 0.08701 0.08724 -3.05388 D11 -3.14083 -0.00002 0.00000 0.00489 0.00557 -3.13526 D12 0.00054 -0.00001 0.00000 0.00208 0.00184 0.00238 D13 0.00023 -0.00001 0.00000 -0.00459 -0.00551 -0.00528 D14 -3.14158 -0.00001 0.00000 -0.00740 -0.00924 3.13236 D15 0.00060 0.00000 0.00000 0.09654 0.09810 0.09870 D16 2.12074 0.00252 0.00000 0.11504 0.11640 2.23714 D17 -2.11953 -0.00251 0.00000 0.09722 0.09876 -2.02078 D18 -3.14153 0.00000 0.00000 0.08708 0.08730 -3.05423 D19 -1.02139 0.00252 0.00000 0.10558 0.10560 -0.91579 D20 1.02153 -0.00251 0.00000 0.08776 0.08796 1.10949 D21 -0.00066 -0.00001 0.00000 -0.04141 -0.04376 -0.04442 D22 3.14138 -0.00002 0.00000 -0.03864 -0.04013 3.10125 D23 3.14116 -0.00001 0.00000 -0.03861 -0.04010 3.10105 D24 0.00001 -0.00002 0.00000 -0.03584 -0.03647 -0.03646 D25 -0.00099 0.00002 0.00000 -0.14248 -0.14000 -0.14099 D26 -2.12135 0.00064 0.00000 -0.16158 -0.15997 -2.28131 D27 2.11938 -0.00063 0.00000 -0.15273 -0.15157 1.96781 D28 -2.12133 0.00064 0.00000 -0.16161 -0.16000 -2.28133 D29 2.04150 0.00127 0.00000 -0.18071 -0.17997 1.86153 D30 -0.00096 -0.00001 0.00000 -0.17186 -0.17158 -0.17253 D31 2.11938 -0.00063 0.00000 -0.15273 -0.15158 1.96780 D32 -0.00098 0.00000 0.00000 -0.17183 -0.17155 -0.17253 D33 -2.04344 -0.00127 0.00000 -0.16298 -0.16316 -2.20659 Item Value Threshold Converged? Maximum Force 0.158619 0.000450 NO RMS Force 0.029782 0.000300 NO Maximum Displacement 0.293046 0.001800 NO RMS Displacement 0.080298 0.001200 NO Predicted change in Energy=-4.556089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956972 1.050217 0.026448 2 6 0 -1.549816 3.487289 -0.027697 3 6 0 -2.906770 3.473390 -0.028189 4 6 0 -3.623379 2.232360 0.025830 5 1 0 -3.507143 0.106133 0.062072 6 1 0 -1.007024 4.435669 -0.063000 7 1 0 -3.474354 4.406521 -0.065987 8 1 0 -4.715260 2.257358 0.062521 9 6 0 -1.505804 0.988654 -0.033360 10 1 0 -1.155893 0.351930 0.785835 11 1 0 -1.246749 0.495741 -0.979349 12 6 0 -0.770989 2.261161 0.033410 13 1 0 -0.043931 2.275910 -0.785185 14 1 0 -0.215389 2.283624 0.979855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.814665 0.000000 3 C 2.424309 1.357025 0.000000 4 C 1.357041 2.424331 1.434087 0.000000 5 H 1.093275 3.907864 3.421552 2.129710 0.000000 6 H 3.907887 1.093295 2.129841 3.421663 5.001111 7 H 3.397206 2.133143 1.092847 2.181196 4.302419 8 H 2.133089 3.397191 2.181193 1.092784 2.467249 9 C 1.453704 2.499029 2.852480 2.456508 2.189362 10 H 2.075611 3.263048 3.670384 3.194075 2.472373 11 H 2.060081 3.153863 3.539318 3.110402 2.519073 12 C 2.498991 1.453855 2.456594 2.852546 3.483030 13 H 3.262956 2.075793 3.194190 3.670435 4.173681 14 H 3.153816 2.060258 3.110502 3.539376 4.052090 6 7 8 9 10 6 H 0.000000 7 H 2.467503 0.000000 8 H 4.302535 2.485008 0.000000 9 C 3.483040 3.944372 3.452450 0.000000 10 H 4.173680 4.747691 4.101578 1.094960 0.000000 11 H 4.052184 4.592457 4.027327 1.097710 1.773361 12 C 2.189405 3.452627 3.944381 1.470947 2.087931 13 H 2.472581 4.101774 4.747660 2.087904 2.721445 14 H 2.519033 4.027571 4.592497 2.090149 2.157228 11 12 13 14 11 H 0.000000 12 C 2.090152 0.000000 13 H 2.157192 1.094956 0.000000 14 H 2.845823 1.097704 1.773364 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102400 -1.407259 -0.011485 2 6 0 0.102393 1.407312 0.011514 3 6 0 1.270585 0.716814 0.019068 4 6 0 1.270613 -0.716765 -0.019089 5 1 0 0.106778 -2.500272 -0.035017 6 1 0 0.106554 2.500353 0.034721 7 1 0 2.228723 1.241497 0.050586 8 1 0 2.228679 -1.241457 -0.050452 9 6 0 -1.185084 -0.734334 0.041519 10 1 0 -1.806894 -1.119822 -0.773151 11 1 0 -1.655426 -1.021182 0.990974 12 6 0 -1.185200 0.734268 -0.041508 13 1 0 -1.807061 1.119624 0.773181 14 1 0 -1.655595 1.021043 -0.990951 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2433837 5.1553202 2.6892681 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.0011529191 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= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002582 0.000001 0.000088 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.419828433080E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046608894 0.015346707 0.002600837 2 6 -0.036493033 0.032597041 -0.002609929 3 6 0.019044529 0.021113140 -0.000391081 4 6 -0.008725670 -0.027048647 0.000373141 5 1 0.002498236 0.000756814 -0.000009422 6 1 0.000570940 -0.002551566 -0.000004217 7 1 -0.000143635 -0.002725997 0.000048284 8 1 0.002260119 0.001494447 -0.000036690 9 6 -0.000601474 -0.040569234 -0.004418016 10 1 0.004623407 -0.012374880 0.006619425 11 1 0.004159445 -0.011039852 -0.008855364 12 6 0.034763583 0.020881864 0.004429650 13 1 0.013026618 0.002190515 -0.006605431 14 1 0.011625828 0.001929647 0.008858812 ------------------------------------------------------------------- Cartesian Forces: Max 0.046608894 RMS 0.015932967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062648642 RMS 0.011371271 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= -4.73D-02 DEPred=-4.56D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-01 DXNew= 5.0454D-01 2.0050D+00 Trust test= 1.04D+00 RLast= 6.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00014 0.00496 0.00906 0.01721 0.02146 Eigenvalues --- 0.02708 0.02905 0.03452 0.03706 0.03959 Eigenvalues --- 0.04067 0.10194 0.10491 0.10794 0.10822 Eigenvalues --- 0.10923 0.10946 0.11079 0.12616 0.15550 Eigenvalues --- 0.16574 0.17513 0.25830 0.25857 0.27194 Eigenvalues --- 0.27596 0.29125 0.29220 0.30036 0.31061 Eigenvalues --- 0.49179 0.52446 0.55599 0.60880 0.66332 Eigenvalues --- 0.68085 RFO step: Lambda=-8.95374780D-03 EMin=-1.42262028D-04 Quartic linear search produced a step of 0.74766. Iteration 1 RMS(Cart)= 0.11283388 RMS(Int)= 0.07073643 Iteration 2 RMS(Cart)= 0.06260258 RMS(Int)= 0.00525733 Iteration 3 RMS(Cart)= 0.00311171 RMS(Int)= 0.00431892 Iteration 4 RMS(Cart)= 0.00000969 RMS(Int)= 0.00431891 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00431891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56444 -0.00775 -0.05339 0.01954 -0.03178 2.53265 R2 2.06599 -0.00191 -0.00895 0.00136 -0.00759 2.05840 R3 2.74710 0.03988 0.08271 -0.01228 0.06840 2.81550 R4 2.56441 -0.00775 -0.05341 0.01959 -0.03175 2.53266 R5 2.06603 -0.00193 -0.00902 0.00137 -0.00765 2.05838 R6 2.74739 0.03976 0.08255 -0.01229 0.06823 2.81561 R7 2.71003 0.02228 0.05503 -0.00374 0.05553 2.76556 R8 2.06518 -0.00225 -0.00977 -0.00039 -0.01016 2.05502 R9 2.06506 -0.00223 -0.00964 -0.00039 -0.01003 2.05503 R10 2.06917 0.01363 0.03526 -0.01127 0.02399 2.09317 R11 2.07437 0.01357 0.03915 -0.00493 0.03422 2.10860 R12 2.77969 0.06265 0.10771 -0.01525 0.08871 2.86840 R13 2.06917 0.01362 0.03526 -0.01125 0.02401 2.09317 R14 2.07436 0.01356 0.03914 -0.00492 0.03423 2.10859 A1 2.10033 -0.00065 0.00438 0.02327 0.03290 2.13323 A2 2.12597 0.00496 0.02363 -0.00245 0.01021 2.13618 A3 2.05683 -0.00431 -0.02805 -0.02100 -0.04376 2.01307 A4 2.10055 -0.00067 0.00428 0.02319 0.03272 2.13326 A5 2.12592 0.00498 0.02365 -0.00246 0.01023 2.13615 A6 2.05666 -0.00431 -0.02797 -0.02091 -0.04359 2.01307 A7 2.10426 0.00653 0.00732 -0.00688 -0.00395 2.10031 A8 2.10668 -0.00168 0.00904 0.02009 0.03128 2.13796 A9 2.07223 -0.00485 -0.01636 -0.01323 -0.02738 2.04485 A10 2.10421 0.00653 0.00734 -0.00684 -0.00389 2.10032 A11 2.10666 -0.00167 0.00906 0.02010 0.03130 2.13796 A12 2.07231 -0.00486 -0.01641 -0.01327 -0.02747 2.04484 A13 1.88899 0.00297 0.01890 0.02212 0.04944 1.93843 A14 1.86508 0.00274 0.00098 -0.00684 -0.00449 1.86060 A15 2.04899 -0.01157 -0.03406 -0.00466 -0.05257 1.99642 A16 1.88411 -0.00492 -0.01983 -0.02746 -0.04914 1.83497 A17 1.88542 0.00536 0.01640 0.00550 0.02544 1.91086 A18 1.88566 0.00546 0.01662 0.00824 0.02929 1.91495 A19 2.04887 -0.01154 -0.03396 -0.00465 -0.05247 1.99641 A20 1.88907 0.00295 0.01883 0.02210 0.04934 1.93841 A21 1.86515 0.00273 0.00092 -0.00685 -0.00455 1.86060 A22 1.88538 0.00536 0.01640 0.00551 0.02545 1.91084 A23 1.88566 0.00546 0.01663 0.00825 0.02932 1.91498 A24 1.88413 -0.00491 -0.01982 -0.02746 -0.04913 1.83499 D1 -3.13560 0.00007 0.00422 0.00753 0.01314 -3.12246 D2 0.00183 -0.00014 0.00144 0.00404 0.00514 0.00697 D3 -0.00522 -0.00041 -0.00410 -0.01129 -0.01762 -0.02284 D4 3.13221 -0.00061 -0.00688 -0.01477 -0.02561 3.10659 D5 2.23716 0.00185 0.08701 0.19237 0.28084 2.51800 D6 -2.02084 -0.00098 0.07386 0.16789 0.24543 -1.77541 D7 0.09866 0.00058 0.07334 0.17013 0.24564 0.34430 D8 -0.91538 0.00141 0.07889 0.17427 0.25250 -0.66288 D9 1.10980 -0.00142 0.06575 0.14979 0.21710 1.32690 D10 -3.05388 0.00014 0.06522 0.15204 0.21730 -2.83658 D11 -3.13526 0.00006 0.00417 0.00728 0.01284 -3.12242 D12 0.00238 -0.00015 0.00137 0.00370 0.00472 0.00710 D13 -0.00528 -0.00040 -0.00412 -0.01131 -0.01764 -0.02292 D14 3.13236 -0.00061 -0.00691 -0.01489 -0.02576 3.10660 D15 0.09870 0.00058 0.07335 0.17014 0.24567 0.34436 D16 2.23714 0.00186 0.08702 0.19238 0.28087 2.51801 D17 -2.02078 -0.00099 0.07384 0.16787 0.24540 -1.77538 D18 -3.05423 0.00014 0.06527 0.15228 0.21760 -2.83663 D19 -0.91579 0.00142 0.07895 0.17452 0.25280 -0.66298 D20 1.10949 -0.00143 0.06576 0.15001 0.21733 1.32682 D21 -0.04442 -0.00075 -0.03272 -0.07281 -0.10988 -0.15429 D22 3.10125 -0.00055 -0.03000 -0.06947 -0.10243 2.99882 D23 3.10105 -0.00055 -0.02998 -0.06937 -0.10231 2.99874 D24 -0.03646 -0.00035 -0.02727 -0.06603 -0.09487 -0.13133 D25 -0.14099 0.00027 -0.10467 -0.24218 -0.33944 -0.48043 D26 -2.28131 0.00020 -0.11960 -0.27290 -0.38733 -2.66864 D27 1.96781 0.00028 -0.11333 -0.24784 -0.35868 1.60913 D28 -2.28133 0.00020 -0.11962 -0.27292 -0.38737 -2.66870 D29 1.86153 0.00013 -0.13455 -0.30363 -0.43526 1.42627 D30 -0.17253 0.00021 -0.12828 -0.27858 -0.40661 -0.57914 D31 1.96780 0.00028 -0.11333 -0.24785 -0.35870 1.60910 D32 -0.17253 0.00021 -0.12826 -0.27857 -0.40658 -0.57911 D33 -2.20659 0.00029 -0.12199 -0.25351 -0.37794 -2.58453 Item Value Threshold Converged? Maximum Force 0.062649 0.000450 NO RMS Force 0.011371 0.000300 NO Maximum Displacement 0.548809 0.001800 NO RMS Displacement 0.166622 0.001200 NO Predicted change in Energy=-8.995305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974696 1.059418 0.099806 2 6 0 -1.566546 3.497942 -0.101063 3 6 0 -2.906690 3.483293 -0.099235 4 6 0 -3.631963 2.227403 0.096880 5 1 0 -3.485661 0.105694 0.225533 6 1 0 -0.995861 4.417175 -0.226711 7 1 0 -3.500988 4.384689 -0.229172 8 1 0 -4.709860 2.291548 0.225823 9 6 0 -1.503855 0.970654 -0.120525 10 1 0 -1.056859 0.166006 0.495623 11 1 0 -1.358939 0.643033 -1.177275 12 6 0 -0.754568 2.268502 0.120629 13 1 0 0.166289 2.283279 -0.494767 14 1 0 -0.399277 2.307323 1.177657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823054 0.000000 3 C 2.432985 1.340225 0.000000 4 C 1.340223 2.432981 1.463469 0.000000 5 H 1.089258 3.911140 3.442217 2.130635 0.000000 6 H 3.911129 1.089247 2.130646 3.442216 4.999250 7 H 3.382697 2.131853 1.087469 2.185715 4.303114 8 H 2.131859 3.382701 2.185713 1.087476 2.505319 9 C 1.489898 2.528140 2.877804 2.481033 2.189855 10 H 2.152430 3.423100 3.844493 3.322577 2.444518 11 H 2.101186 3.058077 3.409513 3.049645 2.603757 12 C 2.528099 1.489959 2.481066 2.877787 3.485343 13 H 3.423030 2.152470 3.322601 3.844461 4.312476 14 H 3.058073 2.101241 3.049668 3.409505 3.908897 6 7 8 9 10 6 H 0.000000 7 H 2.505339 0.000000 8 H 4.303123 2.459600 0.000000 9 C 3.485375 3.956764 3.484708 0.000000 10 H 4.312532 4.929136 4.234990 1.107657 0.000000 11 H 3.908906 4.414438 3.989356 1.115821 1.765615 12 C 2.189900 3.484743 3.956758 1.517892 2.156964 13 H 2.444577 4.235019 4.929113 2.156948 2.638145 14 H 2.603773 3.989389 4.414449 2.166115 2.341543 11 12 13 14 11 H 0.000000 12 C 2.166096 0.000000 13 H 2.341483 1.107659 0.000000 14 H 3.039164 1.115816 1.765629 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118693 -1.410825 -0.045048 2 6 0 0.119419 1.410789 0.045080 3 6 0 1.272485 0.728113 0.069494 4 6 0 1.272104 -0.728740 -0.069514 5 1 0 0.083947 -2.496350 -0.128191 6 1 0 0.085200 2.496322 0.128177 7 1 0 2.238073 1.216013 0.179864 8 1 0 2.237451 -1.217140 -0.179853 9 6 0 -1.199162 -0.743706 0.149904 10 1 0 -1.989053 -1.240630 -0.446788 11 1 0 -1.488001 -0.913218 1.214279 12 6 0 -1.198807 0.744281 -0.149918 13 1 0 -1.988447 1.241564 0.446811 14 1 0 -1.487560 0.913965 -1.214284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1413846 5.0364496 2.6558771 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1749703836 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= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006249 0.000001 0.000138 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.317726813800E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007263918 -0.003912606 0.002765352 2 6 -0.000225502 0.008210117 -0.002751340 3 6 -0.002987634 0.001109768 0.001207355 4 6 -0.002462353 0.002038799 -0.001216680 5 1 -0.000254677 0.000494718 0.000498013 6 1 -0.000553803 -0.000026754 -0.000502097 7 1 0.000034657 -0.000238430 -0.000345998 8 1 0.000227264 0.000088679 0.000347952 9 6 0.000839623 -0.011917883 -0.006659101 10 1 -0.000738346 -0.001003465 0.000967402 11 1 0.001270673 -0.000302102 -0.000481872 12 6 0.010720164 0.005264663 0.006654388 13 1 0.000499678 0.001143033 -0.000964751 14 1 0.000894174 -0.000948536 0.000481379 ------------------------------------------------------------------- Cartesian Forces: Max 0.011917883 RMS 0.003646217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014826984 RMS 0.002518509 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.02D-02 DEPred=-9.00D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.47D+00 DXNew= 8.4853D-01 4.3983D+00 Trust test= 1.14D+00 RLast= 1.47D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00016 0.00495 0.00906 0.01717 0.02144 Eigenvalues --- 0.02696 0.02903 0.03449 0.03752 0.03955 Eigenvalues --- 0.04008 0.10109 0.10587 0.10779 0.10812 Eigenvalues --- 0.10913 0.10935 0.11097 0.12596 0.15534 Eigenvalues --- 0.16366 0.16943 0.25784 0.25796 0.26965 Eigenvalues --- 0.27594 0.29120 0.29219 0.30288 0.31023 Eigenvalues --- 0.44412 0.50723 0.52106 0.60748 0.61460 Eigenvalues --- 0.66134 RFO step: Lambda=-7.70546413D-04 EMin=-1.56165577D-04 Quartic linear search produced a step of 0.16871. Iteration 1 RMS(Cart)= 0.08109922 RMS(Int)= 0.00923903 Iteration 2 RMS(Cart)= 0.00754398 RMS(Int)= 0.00127947 Iteration 3 RMS(Cart)= 0.00006233 RMS(Int)= 0.00127788 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53265 0.00413 -0.00536 0.00669 0.00193 2.53459 R2 2.05840 -0.00026 -0.00128 -0.00353 -0.00481 2.05358 R3 2.81550 0.00890 0.01154 0.01429 0.02531 2.84081 R4 2.53266 0.00413 -0.00536 0.00667 0.00192 2.53458 R5 2.05838 -0.00025 -0.00129 -0.00351 -0.00480 2.05358 R6 2.81561 0.00887 0.01151 0.01423 0.02523 2.84085 R7 2.76556 0.00228 0.00937 -0.00838 0.00217 2.76772 R8 2.05502 -0.00018 -0.00171 -0.00002 -0.00174 2.05328 R9 2.05503 -0.00018 -0.00169 -0.00005 -0.00174 2.05329 R10 2.09317 0.00097 0.00405 0.00421 0.00826 2.10142 R11 2.10860 0.00071 0.00577 -0.01117 -0.00539 2.10320 R12 2.86840 0.01483 0.01497 0.02704 0.04083 2.90923 R13 2.09317 0.00097 0.00405 0.00420 0.00824 2.10142 R14 2.10859 0.00071 0.00577 -0.01116 -0.00538 2.10320 A1 2.13323 -0.00027 0.00555 -0.01023 -0.00329 2.12994 A2 2.13618 -0.00052 0.00172 0.00901 0.00758 2.14376 A3 2.01307 0.00078 -0.00738 0.00233 -0.00367 2.00941 A4 2.13326 -0.00027 0.00552 -0.01023 -0.00332 2.12994 A5 2.13615 -0.00051 0.00173 0.00903 0.00760 2.14375 A6 2.01307 0.00078 -0.00735 0.00231 -0.00366 2.00941 A7 2.10031 0.00192 -0.00067 0.01126 0.00921 2.10952 A8 2.13796 -0.00089 0.00528 -0.00823 -0.00234 2.13562 A9 2.04485 -0.00103 -0.00462 -0.00283 -0.00683 2.03802 A10 2.10032 0.00192 -0.00066 0.01125 0.00921 2.10953 A11 2.13796 -0.00089 0.00528 -0.00824 -0.00234 2.13562 A12 2.04484 -0.00103 -0.00463 -0.00281 -0.00683 2.03802 A13 1.93843 -0.00025 0.00834 -0.04750 -0.03720 1.90123 A14 1.86060 0.00118 -0.00076 0.03095 0.03166 1.89226 A15 1.99642 -0.00162 -0.00887 0.02431 0.01009 2.00651 A16 1.83497 -0.00028 -0.00829 0.01531 0.00665 1.84161 A17 1.91086 0.00092 0.00429 -0.01088 -0.00506 1.90580 A18 1.91495 0.00015 0.00494 -0.01146 -0.00571 1.90925 A19 1.99641 -0.00162 -0.00885 0.02431 0.01011 2.00652 A20 1.93841 -0.00025 0.00832 -0.04747 -0.03719 1.90122 A21 1.86060 0.00118 -0.00077 0.03094 0.03164 1.89224 A22 1.91084 0.00092 0.00429 -0.01084 -0.00502 1.90582 A23 1.91498 0.00015 0.00495 -0.01150 -0.00574 1.90924 A24 1.83499 -0.00028 -0.00829 0.01530 0.00663 1.84162 D1 -3.12246 -0.00007 0.00222 -0.02339 -0.02122 3.13950 D2 0.00697 -0.00002 0.00087 -0.00339 -0.00251 0.00446 D3 -0.02284 -0.00035 -0.00297 0.00990 0.00680 -0.01604 D4 3.10659 -0.00030 -0.00432 0.02991 0.02551 3.13210 D5 2.51800 0.00041 0.04738 -0.18413 -0.13714 2.38086 D6 -1.77541 0.00061 0.04141 -0.17254 -0.13113 -1.90653 D7 0.34430 0.00063 0.04144 -0.14969 -0.10834 0.23596 D8 -0.66288 0.00012 0.04260 -0.15327 -0.11092 -0.77380 D9 1.32690 0.00033 0.03663 -0.14167 -0.10491 1.22199 D10 -2.83658 0.00035 0.03666 -0.11883 -0.08212 -2.91870 D11 -3.12242 -0.00007 0.00217 -0.02337 -0.02125 3.13951 D12 0.00710 -0.00002 0.00080 -0.00345 -0.00265 0.00446 D13 -0.02292 -0.00035 -0.00298 0.01002 0.00691 -0.01601 D14 3.10660 -0.00030 -0.00435 0.02994 0.02552 3.13212 D15 0.34436 0.00063 0.04145 -0.14980 -0.10844 0.23592 D16 2.51801 0.00041 0.04739 -0.18416 -0.13716 2.38085 D17 -1.77538 0.00061 0.04140 -0.17257 -0.13117 -1.90655 D18 -2.83663 0.00035 0.03671 -0.11885 -0.08209 -2.91872 D19 -0.66298 0.00013 0.04265 -0.15321 -0.11081 -0.77379 D20 1.32682 0.00033 0.03667 -0.14162 -0.10482 1.22200 D21 -0.15429 -0.00045 -0.01854 0.06642 0.04793 -0.10636 D22 2.99882 -0.00050 -0.01728 0.04750 0.03021 3.02903 D23 2.99874 -0.00049 -0.01726 0.04757 0.03030 3.02905 D24 -0.13133 -0.00054 -0.01600 0.02866 0.01258 -0.11875 D25 -0.48043 -0.00051 -0.05727 0.20929 0.15252 -0.32791 D26 -2.66864 0.00030 -0.06535 0.26295 0.19828 -2.47037 D27 1.60913 0.00003 -0.06051 0.25707 0.19630 1.80543 D28 -2.66870 0.00030 -0.06535 0.26302 0.19834 -2.47036 D29 1.42627 0.00112 -0.07343 0.31668 0.24409 1.67036 D30 -0.57914 0.00085 -0.06860 0.31080 0.24211 -0.33703 D31 1.60910 0.00004 -0.06052 0.25712 0.19635 1.80545 D32 -0.57911 0.00085 -0.06859 0.31078 0.24210 -0.33701 D33 -2.58453 0.00058 -0.06376 0.30490 0.24013 -2.34440 Item Value Threshold Converged? Maximum Force 0.014827 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.277839 0.001800 NO RMS Displacement 0.084498 0.001200 NO Predicted change in Energy=-8.355132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994005 1.056024 0.058028 2 6 0 -1.573288 3.516358 -0.059259 3 6 0 -2.914323 3.492977 -0.062871 4 6 0 -3.644150 2.229158 0.060475 5 1 0 -3.516103 0.107424 0.150284 6 1 0 -1.012644 4.442697 -0.151478 7 1 0 -3.511475 4.395299 -0.161928 8 1 0 -4.724242 2.295315 0.158569 9 6 0 -1.501555 0.951680 -0.088926 10 1 0 -1.118168 0.207030 0.642587 11 1 0 -1.275885 0.526651 -1.092479 12 6 0 -0.736964 2.275988 0.089015 13 1 0 0.100247 2.315850 -0.641793 14 1 0 -0.256916 2.293507 1.092978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.843491 0.000000 3 C 2.441251 1.341243 0.000000 4 C 1.341245 2.441247 1.464616 0.000000 5 H 1.086710 3.929284 3.445220 2.127491 0.000000 6 H 3.929280 1.086706 2.127487 3.445214 5.015273 7 H 3.386283 2.130644 1.086549 2.181567 4.299229 8 H 2.130650 3.386282 2.181568 1.086553 2.499307 9 C 1.503293 2.565853 2.907711 2.498996 2.197360 10 H 2.140389 3.413411 3.810681 3.287619 2.449974 11 H 2.134441 3.177160 3.541703 3.136321 2.595917 12 C 2.565835 1.503311 2.499004 2.907703 3.525626 13 H 3.413402 2.140394 3.287615 3.810670 4.310745 14 H 3.177128 2.134445 3.136324 3.541688 4.036079 6 7 8 9 10 6 H 0.000000 7 H 2.499302 0.000000 8 H 4.299225 2.446111 0.000000 9 C 3.525641 3.987934 3.500331 0.000000 10 H 4.310748 4.890476 4.195113 1.112025 0.000000 11 H 4.036111 4.564014 4.072402 1.112966 1.771294 12 C 2.197376 3.500337 3.987932 1.539499 2.175396 13 H 2.449982 4.195106 4.890470 2.175407 2.753414 14 H 2.595923 4.072404 4.564003 2.178652 2.301737 11 12 13 14 11 H 0.000000 12 C 2.178657 0.000000 13 H 2.301758 1.112022 0.000000 14 H 2.989365 1.112967 1.771298 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130519 -1.421493 -0.027395 2 6 0 0.130853 1.421470 0.027383 3 6 0 1.280416 0.730741 0.045614 4 6 0 1.280244 -0.731031 -0.045607 5 1 0 0.108138 -2.505816 -0.095810 6 1 0 0.108721 2.505795 0.095783 7 1 0 2.248858 1.215485 0.133548 8 1 0 2.248579 -1.216000 -0.133541 9 6 0 -1.213967 -0.762315 0.105768 10 1 0 -1.918758 -1.231357 -0.615252 11 1 0 -1.621459 -0.995360 1.114893 12 6 0 -1.213796 0.762583 -0.105761 13 1 0 -1.918468 1.231800 0.615257 14 1 0 -1.621230 0.995711 -1.114891 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0732197 4.9721938 2.6058556 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6687620109 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= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003614 0.000001 -0.000067 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.314084867928E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002281054 0.000475750 -0.000071392 2 6 0.000733358 -0.002223856 0.000071722 3 6 -0.000414060 -0.001570431 -0.000353656 4 6 0.001150859 0.001142882 0.000355239 5 1 -0.000137889 -0.000606624 -0.000221835 6 1 0.000457936 0.000423521 0.000222170 7 1 -0.000103978 0.000538777 0.000105942 8 1 -0.000516131 -0.000179890 -0.000106549 9 6 -0.001586981 -0.001899121 0.000403690 10 1 -0.000061386 0.000864168 -0.000991148 11 1 -0.000964424 0.000489948 0.000638587 12 6 0.000846779 0.002334153 -0.000402617 13 1 -0.000779877 -0.000379268 0.000990096 14 1 -0.000905258 0.000589990 -0.000640248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334153 RMS 0.000940822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257231 RMS 0.000530263 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 Update second derivatives using D2CorX and points 3 4 DE= -3.64D-04 DEPred=-8.36D-04 R= 4.36D-01 Trust test= 4.36D-01 RLast= 7.65D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00036 0.00495 0.00907 0.01756 0.02144 Eigenvalues --- 0.02724 0.02903 0.03451 0.03695 0.03954 Eigenvalues --- 0.03957 0.10129 0.10560 0.10750 0.10787 Eigenvalues --- 0.10922 0.10938 0.11128 0.12603 0.15544 Eigenvalues --- 0.16619 0.17298 0.25812 0.25946 0.26336 Eigenvalues --- 0.27595 0.28765 0.29129 0.29219 0.31047 Eigenvalues --- 0.37978 0.49553 0.52302 0.59492 0.60823 Eigenvalues --- 0.67204 RFO step: Lambda=-8.46109311D-04 EMin=-3.59419505D-04 Quartic linear search produced a step of -0.32567. Iteration 1 RMS(Cart)= 0.11171309 RMS(Int)= 0.04524715 Iteration 2 RMS(Cart)= 0.04112792 RMS(Int)= 0.00287394 Iteration 3 RMS(Cart)= 0.00120363 RMS(Int)= 0.00263616 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00263616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53459 -0.00002 -0.00063 0.00892 0.00960 2.54419 R2 2.05358 0.00058 0.00157 -0.00233 -0.00076 2.05282 R3 2.84081 -0.00225 -0.00824 0.01687 0.00767 2.84848 R4 2.53458 -0.00001 -0.00063 0.00891 0.00959 2.54418 R5 2.05358 0.00058 0.00156 -0.00230 -0.00074 2.05284 R6 2.84085 -0.00226 -0.00822 0.01676 0.00759 2.84843 R7 2.76772 -0.00106 -0.00071 0.00501 0.00667 2.77439 R8 2.05328 0.00049 0.00057 0.00073 0.00130 2.05458 R9 2.05329 0.00049 0.00057 0.00071 0.00128 2.05456 R10 2.10142 -0.00125 -0.00269 -0.00530 -0.00799 2.09344 R11 2.10320 -0.00096 0.00176 -0.00230 -0.00054 2.10266 R12 2.90923 0.00075 -0.01330 0.03447 0.01853 2.92776 R13 2.10142 -0.00125 -0.00269 -0.00530 -0.00798 2.09343 R14 2.10320 -0.00096 0.00175 -0.00229 -0.00054 2.10266 A1 2.12994 0.00016 0.00107 0.00528 0.00934 2.13928 A2 2.14376 0.00007 -0.00247 -0.01362 -0.02214 2.12162 A3 2.00941 -0.00023 0.00119 0.00816 0.01227 2.02168 A4 2.12994 0.00016 0.00108 0.00526 0.00933 2.13927 A5 2.14375 0.00007 -0.00248 -0.01359 -0.02212 2.12163 A6 2.00941 -0.00023 0.00119 0.00814 0.01226 2.02167 A7 2.10952 -0.00005 -0.00300 0.00137 -0.00437 2.10516 A8 2.13562 -0.00018 0.00076 -0.00259 -0.00044 2.13518 A9 2.03802 0.00024 0.00223 0.00122 0.00483 2.04285 A10 2.10953 -0.00006 -0.00300 0.00136 -0.00437 2.10516 A11 2.13562 -0.00018 0.00076 -0.00260 -0.00045 2.13517 A12 2.03802 0.00024 0.00222 0.00123 0.00484 2.04286 A13 1.90123 0.00015 0.01211 0.01255 0.02815 1.92938 A14 1.89226 -0.00036 -0.01031 0.00161 -0.00568 1.88658 A15 2.00651 -0.00001 -0.00329 -0.02402 -0.03791 1.96861 A16 1.84161 0.00007 -0.00216 0.00840 0.00476 1.84638 A17 1.90580 -0.00011 0.00165 0.00053 0.00624 1.91204 A18 1.90925 0.00026 0.00186 0.00368 0.00747 1.91671 A19 2.00652 -0.00001 -0.00329 -0.02401 -0.03791 1.96861 A20 1.90122 0.00015 0.01211 0.01257 0.02816 1.92938 A21 1.89224 -0.00036 -0.01030 0.00161 -0.00567 1.88657 A22 1.90582 -0.00011 0.00163 0.00053 0.00624 1.91205 A23 1.90924 0.00026 0.00187 0.00367 0.00747 1.91671 A24 1.84162 0.00007 -0.00216 0.00838 0.00474 1.84637 D1 3.13950 0.00009 0.00691 0.00498 0.01093 -3.13275 D2 0.00446 -0.00003 0.00082 0.00581 0.00613 0.01059 D3 -0.01604 0.00002 -0.00221 -0.01150 -0.01420 -0.03024 D4 3.13210 -0.00010 -0.00831 -0.01067 -0.01900 3.11310 D5 2.38086 -0.00008 0.04466 0.17342 0.21627 2.59713 D6 -1.90653 -0.00010 0.04270 0.19070 0.23373 -1.67280 D7 0.23596 -0.00005 0.03528 0.18003 0.21381 0.44977 D8 -0.77380 -0.00014 0.03612 0.15798 0.19274 -0.58105 D9 1.22199 -0.00017 0.03416 0.17527 0.21020 1.43219 D10 -2.91870 -0.00011 0.02674 0.16459 0.19028 -2.72842 D11 3.13951 0.00009 0.00692 0.00486 0.01083 -3.13284 D12 0.00446 -0.00003 0.00086 0.00566 0.00602 0.01048 D13 -0.01601 0.00002 -0.00225 -0.01153 -0.01426 -0.03027 D14 3.13212 -0.00010 -0.00831 -0.01073 -0.01907 3.11305 D15 0.23592 -0.00004 0.03532 0.18006 0.21387 0.44980 D16 2.38085 -0.00008 0.04467 0.17348 0.21634 2.59719 D17 -1.90655 -0.00010 0.04272 0.19074 0.23378 -1.67277 D18 -2.91872 -0.00011 0.02673 0.16471 0.19038 -2.72833 D19 -0.77379 -0.00014 0.03609 0.15812 0.19285 -0.58094 D20 1.22200 -0.00017 0.03414 0.17539 0.21029 1.43229 D21 -0.10636 -0.00009 -0.01561 -0.08372 -0.09896 -0.20533 D22 3.02903 0.00002 -0.00984 -0.08452 -0.09442 2.93460 D23 3.02905 0.00002 -0.00987 -0.08449 -0.09442 2.93463 D24 -0.11875 0.00013 -0.00410 -0.08529 -0.08988 -0.20863 D25 -0.32791 -0.00003 -0.04967 -0.25104 -0.29968 -0.62758 D26 -2.47037 -0.00013 -0.06457 -0.25083 -0.31423 -2.78460 D27 1.80543 -0.00031 -0.06393 -0.26314 -0.32759 1.47783 D28 -2.47036 -0.00013 -0.06459 -0.25080 -0.31422 -2.78458 D29 1.67036 -0.00024 -0.07949 -0.25059 -0.32877 1.34159 D30 -0.33703 -0.00041 -0.07885 -0.26290 -0.34213 -0.67916 D31 1.80545 -0.00031 -0.06394 -0.26313 -0.32760 1.47784 D32 -0.33701 -0.00041 -0.07884 -0.26293 -0.34216 -0.67917 D33 -2.34440 -0.00058 -0.07820 -0.27523 -0.35552 -2.69993 Item Value Threshold Converged? Maximum Force 0.002257 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.485033 0.001800 NO RMS Displacement 0.145560 0.001200 NO Predicted change in Energy=-8.314036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978525 1.048575 0.124067 2 6 0 -1.559038 3.506609 -0.125297 3 6 0 -2.905100 3.480316 -0.126145 4 6 0 -3.628642 2.227532 0.123785 5 1 0 -3.483340 0.102404 0.297221 6 1 0 -0.991778 4.416717 -0.298498 7 1 0 -3.504009 4.368878 -0.310124 8 1 0 -4.697750 2.302138 0.306840 9 6 0 -1.502225 0.961664 -0.167635 10 1 0 -1.045543 0.117814 0.386060 11 1 0 -1.376813 0.719226 -1.246317 12 6 0 -0.746018 2.271635 0.167728 13 1 0 0.213613 2.297689 -0.385125 14 1 0 -0.474304 2.284760 1.246644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.849396 0.000000 3 C 2.445682 1.346320 0.000000 4 C 1.346325 2.445678 1.468143 0.000000 5 H 1.086306 3.933202 3.453099 2.137139 0.000000 6 H 3.933205 1.086314 2.137137 3.453101 5.017575 7 H 3.389552 2.135552 1.087236 2.188418 4.309536 8 H 2.135546 3.389544 2.188418 1.087229 2.512710 9 C 1.507351 2.545932 2.883295 2.491786 2.208900 10 H 2.161337 3.465414 3.876432 3.345460 2.439465 11 H 2.133520 3.009883 3.348741 3.036923 2.683364 12 C 2.545952 1.507325 2.491768 2.883297 3.495034 13 H 3.465445 2.161316 3.345452 3.876446 4.353428 14 H 3.009893 2.133491 3.036885 3.348721 3.836454 6 7 8 9 10 6 H 0.000000 7 H 2.512714 0.000000 8 H 4.309537 2.465173 0.000000 9 C 3.495007 3.954308 3.497625 0.000000 10 H 4.353398 4.959866 4.256309 1.107799 0.000000 11 H 3.836411 4.326821 3.993311 1.112681 1.770902 12 C 2.208878 3.497612 3.954298 1.549304 2.185481 13 H 2.439415 4.256308 4.959871 2.185490 2.632879 14 H 2.683371 3.993267 4.326780 2.192577 2.400536 11 12 13 14 11 H 0.000000 12 C 2.192578 0.000000 13 H 2.400552 1.107797 0.000000 14 H 3.079005 1.112682 1.770894 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119560 -1.423654 -0.054349 2 6 0 0.119210 1.423668 0.054358 3 6 0 1.271831 0.728803 0.089043 4 6 0 1.272012 -0.728499 -0.089045 5 1 0 0.083638 -2.502722 -0.174276 6 1 0 0.083020 2.502726 0.174367 7 1 0 2.234843 1.207424 0.249081 8 1 0 2.235129 -1.206883 -0.249113 9 6 0 -1.202309 -0.747208 0.204869 10 1 0 -2.019971 -1.276457 -0.322903 11 1 0 -1.431601 -0.840950 1.289625 12 6 0 -1.202475 0.746931 -0.204876 13 1 0 -2.020273 1.276001 0.322861 14 1 0 -1.431760 0.840617 -1.289639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0503408 4.9908841 2.6418910 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7397199102 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= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007118 0.000001 -0.000117 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.312368371659E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001431965 0.004792382 -0.001340556 2 6 -0.003435681 -0.003619194 0.001330595 3 6 0.004100247 -0.002134291 0.000523965 4 6 0.003905962 -0.002491732 -0.000516552 5 1 0.000189803 0.000361627 0.000060679 6 1 -0.000220326 -0.000345791 -0.000057634 7 1 0.000123912 -0.000397260 0.000021542 8 1 0.000402311 0.000091893 -0.000022458 9 6 -0.000598144 0.003879815 0.002315804 10 1 -0.000367200 0.001052123 -0.000068464 11 1 -0.000042933 0.000836719 0.000892196 12 6 -0.003651605 -0.001433962 -0.002314108 13 1 -0.001093716 -0.000209581 0.000066375 14 1 -0.000744595 -0.000382750 -0.000891384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792382 RMS 0.001855182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006836701 RMS 0.001558974 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.72D-04 DEPred=-8.31D-04 R= 2.06D-01 Trust test= 2.06D-01 RLast= 1.24D+00 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00495 0.00909 0.01762 0.02143 Eigenvalues --- 0.02749 0.02903 0.03447 0.03792 0.03952 Eigenvalues --- 0.04173 0.10229 0.10631 0.10766 0.10876 Eigenvalues --- 0.10910 0.10928 0.11156 0.12576 0.15515 Eigenvalues --- 0.16072 0.16638 0.25758 0.25996 0.27100 Eigenvalues --- 0.27592 0.29127 0.29219 0.31005 0.31666 Eigenvalues --- 0.48533 0.51879 0.55601 0.60667 0.66751 Eigenvalues --- 4.90375 RFO step: Lambda=-6.36401281D-05 EMin= 6.77010585D-04 Quartic linear search produced a step of -0.30606. Iteration 1 RMS(Cart)= 0.04031940 RMS(Int)= 0.00105117 Iteration 2 RMS(Cart)= 0.00100271 RMS(Int)= 0.00067419 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00067419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54419 -0.00587 -0.00294 -0.00307 -0.00633 2.53786 R2 2.05282 -0.00039 0.00023 0.00103 0.00126 2.05408 R3 2.84848 -0.00445 -0.00235 -0.00148 -0.00359 2.84489 R4 2.54418 -0.00586 -0.00294 -0.00306 -0.00632 2.53786 R5 2.05284 -0.00040 0.00023 0.00103 0.00126 2.05409 R6 2.84843 -0.00443 -0.00232 -0.00149 -0.00358 2.84485 R7 2.77439 -0.00332 -0.00204 -0.00293 -0.00556 2.76883 R8 2.05458 -0.00040 -0.00040 0.00106 0.00066 2.05524 R9 2.05456 -0.00039 -0.00039 0.00106 0.00066 2.05523 R10 2.09344 -0.00099 0.00244 -0.00403 -0.00158 2.09185 R11 2.10266 -0.00105 0.00017 -0.00338 -0.00321 2.09945 R12 2.92776 -0.00684 -0.00567 0.00294 -0.00207 2.92569 R13 2.09343 -0.00099 0.00244 -0.00402 -0.00158 2.09185 R14 2.10266 -0.00105 0.00016 -0.00338 -0.00321 2.09945 A1 2.13928 -0.00006 -0.00286 0.00029 -0.00332 2.13596 A2 2.12162 0.00009 0.00678 -0.00020 0.00813 2.12974 A3 2.02168 -0.00002 -0.00376 -0.00014 -0.00464 2.01704 A4 2.13927 -0.00006 -0.00286 0.00029 -0.00332 2.13595 A5 2.12163 0.00008 0.00677 -0.00020 0.00813 2.12976 A6 2.02167 -0.00002 -0.00375 -0.00014 -0.00463 2.01704 A7 2.10516 -0.00015 0.00134 0.00015 0.00220 2.10736 A8 2.13518 0.00019 0.00014 -0.00062 -0.00084 2.13433 A9 2.04285 -0.00004 -0.00148 0.00048 -0.00136 2.04149 A10 2.10516 -0.00015 0.00134 0.00014 0.00220 2.10736 A11 2.13517 0.00019 0.00014 -0.00062 -0.00084 2.13433 A12 2.04286 -0.00004 -0.00148 0.00048 -0.00136 2.04149 A13 1.92938 0.00011 -0.00862 0.00122 -0.00825 1.92112 A14 1.88658 0.00004 0.00174 -0.00063 0.00033 1.88691 A15 1.96861 0.00015 0.01160 -0.00267 0.01168 1.98028 A16 1.84638 0.00036 -0.00146 0.00571 0.00462 1.85100 A17 1.91204 -0.00022 -0.00191 -0.00114 -0.00409 1.90795 A18 1.91671 -0.00043 -0.00228 -0.00196 -0.00469 1.91202 A19 1.96861 0.00015 0.01160 -0.00267 0.01168 1.98029 A20 1.92938 0.00012 -0.00862 0.00123 -0.00825 1.92113 A21 1.88657 0.00004 0.00174 -0.00062 0.00034 1.88691 A22 1.91205 -0.00022 -0.00191 -0.00115 -0.00410 1.90796 A23 1.91671 -0.00043 -0.00229 -0.00197 -0.00470 1.91202 A24 1.84637 0.00036 -0.00145 0.00570 0.00462 1.85099 D1 -3.13275 -0.00005 -0.00335 0.00141 -0.00169 -3.13444 D2 0.01059 0.00001 -0.00188 0.00092 -0.00083 0.00976 D3 -0.03024 0.00007 0.00435 -0.00019 0.00428 -0.02596 D4 3.11310 0.00013 0.00582 -0.00069 0.00514 3.11824 D5 2.59713 -0.00026 -0.06619 0.00395 -0.06178 2.53536 D6 -1.67280 0.00026 -0.07154 0.01108 -0.06051 -1.73331 D7 0.44977 -0.00016 -0.06544 0.00644 -0.05865 0.39111 D8 -0.58105 -0.00014 -0.05899 0.00245 -0.05618 -0.63724 D9 1.43219 0.00037 -0.06433 0.00958 -0.05492 1.37728 D10 -2.72842 -0.00004 -0.05824 0.00495 -0.05306 -2.78148 D11 -3.13284 -0.00005 -0.00331 0.00144 -0.00163 -3.13447 D12 0.01048 0.00001 -0.00184 0.00094 -0.00077 0.00971 D13 -0.03027 0.00007 0.00437 -0.00017 0.00432 -0.02595 D14 3.11305 0.00013 0.00584 -0.00067 0.00518 3.11823 D15 0.44980 -0.00016 -0.06546 0.00643 -0.05869 0.39111 D16 2.59719 -0.00026 -0.06621 0.00392 -0.06183 2.53536 D17 -1.67277 0.00026 -0.07155 0.01105 -0.06055 -1.73332 D18 -2.72833 -0.00005 -0.05827 0.00492 -0.05312 -2.78145 D19 -0.58094 -0.00015 -0.05902 0.00242 -0.05625 -0.63719 D20 1.43229 0.00037 -0.06436 0.00955 -0.05498 1.37731 D21 -0.20533 0.00012 0.03029 -0.00391 0.02630 -0.17903 D22 2.93460 0.00005 0.02890 -0.00344 0.02549 2.96009 D23 2.93463 0.00005 0.02890 -0.00344 0.02549 2.96011 D24 -0.20863 -0.00001 0.02751 -0.00297 0.02467 -0.18396 D25 -0.62758 0.00025 0.09172 -0.00884 0.08271 -0.54487 D26 -2.78460 0.00016 0.09617 -0.00769 0.08823 -2.69637 D27 1.47783 0.00010 0.10026 -0.01279 0.08765 1.56549 D28 -2.78458 0.00016 0.09617 -0.00769 0.08823 -2.69635 D29 1.34159 0.00007 0.10062 -0.00654 0.09374 1.43534 D30 -0.67916 0.00001 0.10471 -0.01164 0.09317 -0.58600 D31 1.47784 0.00010 0.10027 -0.01280 0.08764 1.56549 D32 -0.67917 0.00001 0.10472 -0.01166 0.09316 -0.58601 D33 -2.69993 -0.00006 0.10881 -0.01676 0.09258 -2.60735 Item Value Threshold Converged? Maximum Force 0.006837 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.141131 0.001800 NO RMS Displacement 0.040277 0.001200 NO Predicted change in Energy=-1.471303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983166 1.051691 0.106015 2 6 0 -1.564070 3.509086 -0.107238 3 6 0 -2.906786 3.482764 -0.108921 4 6 0 -3.631592 2.227756 0.106544 5 1 0 -3.495007 0.104665 0.256588 6 1 0 -0.999607 4.425729 -0.257810 7 1 0 -3.505184 4.376532 -0.269989 8 1 0 -4.704939 2.299305 0.266664 9 6 0 -1.501913 0.956861 -0.145551 10 1 0 -1.065117 0.140136 0.460694 11 1 0 -1.349757 0.666675 -1.207117 12 6 0 -0.741681 2.273753 0.145644 13 1 0 0.184554 2.303440 -0.459808 14 1 0 -0.415208 2.287564 1.207485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.845715 0.000000 3 C 2.441751 1.342975 0.000000 4 C 1.342976 2.441753 1.465201 0.000000 5 H 1.086974 3.930772 3.448356 2.132764 0.000000 6 H 3.930776 1.086980 2.132764 3.448360 5.016296 7 H 3.386509 2.132340 1.087586 2.185176 4.304211 8 H 2.132334 3.386507 2.185176 1.087581 2.506089 9 C 1.505453 2.553269 2.890536 2.492841 2.204626 10 H 2.153054 3.452726 3.858674 3.327217 2.438705 11 H 2.130862 3.055317 3.400108 3.060955 2.657138 12 C 2.553284 1.505430 2.492828 2.890541 3.506858 13 H 3.452749 2.153038 3.327208 3.858685 4.345918 14 H 3.055327 2.130844 3.060946 3.400114 3.892867 6 7 8 9 10 6 H 0.000000 7 H 2.506089 0.000000 8 H 4.304212 2.458105 0.000000 9 C 3.506844 3.965189 3.497349 0.000000 10 H 4.345899 4.943164 4.236503 1.106962 0.000000 11 H 3.892849 4.391709 4.011826 1.110982 1.771964 12 C 2.204609 3.497339 3.965188 1.548209 2.180869 13 H 2.438678 4.236497 4.943169 2.180872 2.662496 14 H 2.657134 4.011816 4.391705 2.186871 2.364641 11 12 13 14 11 H 0.000000 12 C 2.186874 0.000000 13 H 2.364652 1.106962 0.000000 14 H 3.054663 1.110983 1.771958 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123881 -1.422065 -0.047177 2 6 0 0.123526 1.422086 0.047171 3 6 0 1.273238 0.728662 0.077324 4 6 0 1.273421 -0.728355 -0.077320 5 1 0 0.093630 -2.503493 -0.152585 6 1 0 0.093013 2.503510 0.152608 7 1 0 2.238397 1.209854 0.217909 8 1 0 2.238693 -1.209306 -0.217917 9 6 0 -1.206255 -0.753675 0.177278 10 1 0 -1.993161 -1.267550 -0.407594 11 1 0 -1.482585 -0.884352 1.245382 12 6 0 -1.206432 0.753390 -0.177277 13 1 0 -1.993464 1.267084 0.407584 14 1 0 -1.482794 0.883998 -1.245382 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0613728 4.9911594 2.6322431 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7627021996 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= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002121 -0.000001 -0.000001 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.311139879553E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002147899 0.001231924 -0.000650049 2 6 0.000000923 -0.002463136 0.000645225 3 6 0.001039390 -0.000547162 0.000069926 4 6 0.000997614 -0.000628411 -0.000066934 5 1 0.000169482 0.000135078 0.000008735 6 1 -0.000033656 -0.000214883 -0.000007150 7 1 0.000048074 -0.000194432 0.000042952 8 1 0.000189778 0.000056102 -0.000043328 9 6 -0.000685880 0.003860898 0.001646421 10 1 0.000185240 0.000174564 -0.000099504 11 1 -0.000091837 0.000212485 0.000054898 12 6 -0.003679337 -0.001347333 -0.001645759 13 1 -0.000058174 -0.000248510 0.000098801 14 1 -0.000229514 -0.000027186 -0.000054234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003860898 RMS 0.001117024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004678215 RMS 0.000826186 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 Update second derivatives using D2CorX and points 3 5 6 DE= -1.23D-04 DEPred=-1.47D-04 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 1.4270D+00 1.0215D+00 Trust test= 8.35D-01 RLast= 3.41D-01 DXMaxT set to 1.02D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00495 0.00908 0.01802 0.02144 Eigenvalues --- 0.02753 0.02903 0.03449 0.03630 0.03954 Eigenvalues --- 0.04003 0.10170 0.10532 0.10676 0.10773 Eigenvalues --- 0.10915 0.10930 0.11174 0.12585 0.15527 Eigenvalues --- 0.16249 0.16852 0.25775 0.25856 0.26631 Eigenvalues --- 0.27593 0.28905 0.29133 0.29219 0.31019 Eigenvalues --- 0.40843 0.50569 0.52014 0.60712 0.63398 Eigenvalues --- 0.68884 RFO step: Lambda=-1.25789728D-04 EMin= 9.88186988D-04 Quartic linear search produced a step of 0.10281. Iteration 1 RMS(Cart)= 0.00988385 RMS(Int)= 0.00006111 Iteration 2 RMS(Cart)= 0.00005581 RMS(Int)= 0.00003103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53786 -0.00172 -0.00065 -0.00113 -0.00177 2.53609 R2 2.05408 -0.00020 0.00013 0.00023 0.00036 2.05445 R3 2.84489 -0.00295 -0.00037 -0.00727 -0.00765 2.83724 R4 2.53786 -0.00172 -0.00065 -0.00113 -0.00177 2.53609 R5 2.05409 -0.00020 0.00013 0.00022 0.00035 2.05445 R6 2.84485 -0.00294 -0.00037 -0.00724 -0.00762 2.83723 R7 2.76883 -0.00126 -0.00057 -0.00075 -0.00130 2.76753 R8 2.05524 -0.00019 0.00007 -0.00046 -0.00039 2.05485 R9 2.05523 -0.00019 0.00007 -0.00045 -0.00038 2.05485 R10 2.09185 -0.00011 -0.00016 0.00006 -0.00010 2.09175 R11 2.09945 -0.00012 -0.00033 0.00175 0.00142 2.10087 R12 2.92569 -0.00468 -0.00021 -0.01236 -0.01260 2.91309 R13 2.09185 -0.00011 -0.00016 0.00006 -0.00010 2.09175 R14 2.09945 -0.00012 -0.00033 0.00175 0.00142 2.10087 A1 2.13596 0.00005 -0.00034 0.00050 0.00019 2.13615 A2 2.12974 0.00007 0.00084 -0.00198 -0.00121 2.12854 A3 2.01704 -0.00012 -0.00048 0.00142 0.00097 2.01801 A4 2.13595 0.00005 -0.00034 0.00050 0.00019 2.13615 A5 2.12976 0.00007 0.00084 -0.00198 -0.00122 2.12854 A6 2.01704 -0.00012 -0.00048 0.00142 0.00097 2.01801 A7 2.10736 -0.00047 0.00023 -0.00223 -0.00203 2.10533 A8 2.13433 0.00030 -0.00009 0.00158 0.00151 2.13584 A9 2.04149 0.00016 -0.00014 0.00065 0.00053 2.04201 A10 2.10736 -0.00046 0.00023 -0.00222 -0.00203 2.10533 A11 2.13433 0.00030 -0.00009 0.00158 0.00151 2.13584 A12 2.04149 0.00016 -0.00014 0.00065 0.00052 2.04201 A13 1.92112 -0.00001 -0.00085 0.00573 0.00492 1.92604 A14 1.88691 -0.00010 0.00003 -0.00359 -0.00351 1.88340 A15 1.98028 0.00042 0.00120 -0.00168 -0.00061 1.97967 A16 1.85100 0.00012 0.00047 -0.00266 -0.00220 1.84880 A17 1.90795 -0.00027 -0.00042 0.00102 0.00064 1.90859 A18 1.91202 -0.00019 -0.00048 0.00105 0.00058 1.91260 A19 1.98029 0.00042 0.00120 -0.00169 -0.00061 1.97967 A20 1.92113 -0.00001 -0.00085 0.00573 0.00492 1.92604 A21 1.88691 -0.00010 0.00004 -0.00359 -0.00351 1.88341 A22 1.90796 -0.00027 -0.00042 0.00101 0.00063 1.90859 A23 1.91202 -0.00019 -0.00048 0.00105 0.00059 1.91260 A24 1.85099 0.00012 0.00047 -0.00266 -0.00219 1.84880 D1 -3.13444 -0.00002 -0.00017 0.00096 0.00078 -3.13366 D2 0.00976 0.00002 -0.00009 -0.00066 -0.00075 0.00902 D3 -0.02596 0.00006 0.00044 -0.00153 -0.00108 -0.02705 D4 3.11824 0.00010 0.00053 -0.00315 -0.00261 3.11563 D5 2.53536 -0.00009 -0.00635 0.02183 0.01545 2.55081 D6 -1.73331 -0.00001 -0.00622 0.01971 0.01348 -1.71983 D7 0.39111 -0.00004 -0.00603 0.01739 0.01133 0.40245 D8 -0.63724 -0.00001 -0.00578 0.01948 0.01370 -0.62354 D9 1.37728 0.00007 -0.00565 0.01737 0.01173 1.38901 D10 -2.78148 0.00003 -0.00545 0.01504 0.00958 -2.77190 D11 -3.13447 -0.00002 -0.00017 0.00099 0.00081 -3.13366 D12 0.00971 0.00002 -0.00008 -0.00061 -0.00069 0.00902 D13 -0.02595 0.00006 0.00044 -0.00154 -0.00109 -0.02704 D14 3.11823 0.00010 0.00053 -0.00314 -0.00259 3.11564 D15 0.39111 -0.00004 -0.00603 0.01740 0.01134 0.40245 D16 2.53536 -0.00009 -0.00636 0.02182 0.01544 2.55080 D17 -1.73332 -0.00001 -0.00622 0.01972 0.01348 -1.71984 D18 -2.78145 0.00003 -0.00546 0.01502 0.00954 -2.77190 D19 -0.63719 -0.00002 -0.00578 0.01944 0.01365 -0.62355 D20 1.37731 0.00007 -0.00565 0.01734 0.01169 1.38900 D21 -0.17903 0.00013 0.00270 -0.00676 -0.00403 -0.18306 D22 2.96009 0.00009 0.00262 -0.00522 -0.00259 2.95750 D23 2.96011 0.00009 0.00262 -0.00524 -0.00261 2.95750 D24 -0.18396 0.00005 0.00254 -0.00370 -0.00116 -0.18512 D25 -0.54487 -0.00004 0.00850 -0.02463 -0.01614 -0.56100 D26 -2.69637 -0.00013 0.00907 -0.03164 -0.02256 -2.71893 D27 1.56549 -0.00002 0.00901 -0.02961 -0.02062 1.54487 D28 -2.69635 -0.00013 0.00907 -0.03165 -0.02258 -2.71893 D29 1.43534 -0.00023 0.00964 -0.03866 -0.02901 1.40633 D30 -0.58600 -0.00011 0.00958 -0.03663 -0.02706 -0.61306 D31 1.56549 -0.00002 0.00901 -0.02962 -0.02062 1.54486 D32 -0.58601 -0.00011 0.00958 -0.03663 -0.02705 -0.61306 D33 -2.60735 0.00000 0.00952 -0.03460 -0.02511 -2.63245 Item Value Threshold Converged? Maximum Force 0.004678 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.034432 0.001800 NO RMS Displacement 0.009891 0.001200 NO Predicted change in Energy=-6.565637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979078 1.053168 0.110267 2 6 0 -1.563304 3.504815 -0.111493 3 6 0 -2.905128 3.480786 -0.112482 4 6 0 -3.629047 2.227310 0.110108 5 1 0 -3.488655 0.105412 0.265245 6 1 0 -0.997076 4.419862 -0.266435 7 1 0 -3.503337 4.373890 -0.276501 8 1 0 -4.701735 2.299025 0.273165 9 6 0 -1.502932 0.962002 -0.148374 10 1 0 -1.058337 0.139445 0.444058 11 1 0 -1.359295 0.682210 -1.214693 12 6 0 -0.746642 2.272062 0.148466 13 1 0 0.188523 2.297909 -0.443175 14 1 0 -0.433429 2.288060 1.215046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839748 0.000000 3 C 2.438937 1.342040 0.000000 4 C 1.342039 2.438939 1.464516 0.000000 5 H 1.087166 3.924902 3.446206 2.132189 0.000000 6 H 3.924903 1.087166 2.132188 3.446206 5.010502 7 H 3.384026 2.132193 1.087378 2.184737 4.302745 8 H 2.132192 3.384027 2.184737 1.087377 2.506704 9 C 1.501403 2.543797 2.883005 2.487606 2.201800 10 H 2.153033 3.448093 3.858100 3.328551 2.437125 11 H 2.125282 3.037396 3.381790 3.048640 2.656517 12 C 2.543802 1.501397 2.487603 2.883007 3.496662 13 H 3.448097 2.153029 3.328549 3.858102 4.339417 14 H 3.037404 2.125280 3.048643 3.381797 3.873045 6 7 8 9 10 6 H 0.000000 7 H 2.506702 0.000000 8 H 4.302745 2.458324 0.000000 9 C 3.496659 3.957147 3.492515 0.000000 10 H 4.339415 4.942444 4.238790 1.106906 0.000000 11 H 3.873040 4.370998 3.999965 1.111733 1.771051 12 C 2.201795 3.492512 3.957150 1.541540 2.175451 13 H 2.437123 4.238787 4.942446 2.175448 2.645904 14 H 2.656514 3.999967 4.371006 2.182013 2.366744 11 12 13 14 11 H 0.000000 12 C 2.182012 0.000000 13 H 2.366741 1.106907 0.000000 14 H 3.056078 1.111733 1.771050 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121365 -1.419039 -0.048583 2 6 0 0.121247 1.419046 0.048582 3 6 0 1.271276 0.727992 0.079390 4 6 0 1.271337 -0.727891 -0.079390 5 1 0 0.088700 -2.500378 -0.156141 6 1 0 0.088497 2.500384 0.156137 7 1 0 2.235981 1.209051 0.221933 8 1 0 2.236081 -1.208870 -0.221932 9 6 0 -1.202458 -0.749142 0.181506 10 1 0 -1.999069 -1.264724 -0.388429 11 1 0 -1.466221 -0.872608 1.254416 12 6 0 -1.202518 0.749047 -0.181506 13 1 0 -1.999171 1.264563 0.388432 14 1 0 -1.466297 0.872493 -1.254414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0821394 5.0093384 2.6447989 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9072816694 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= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000535 0.000000 0.000040 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310484864200E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095024 -0.000333987 0.000034046 2 6 0.000239346 0.000252327 -0.000034179 3 6 -0.000262307 0.000185855 0.000095756 4 6 -0.000291989 0.000134665 -0.000096216 5 1 0.000024835 0.000100637 0.000064090 6 1 -0.000074770 -0.000071777 -0.000064265 7 1 0.000011479 -0.000082823 -0.000030139 8 1 0.000077333 0.000031541 0.000030252 9 6 0.000265665 0.000536038 0.000107528 10 1 0.000049430 -0.000176370 0.000089157 11 1 0.000140834 0.000003476 -0.000146825 12 6 -0.000329551 -0.000501392 -0.000107294 13 1 0.000177582 0.000045409 -0.000088950 14 1 0.000067137 -0.000123600 0.000147039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536038 RMS 0.000183961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404069 RMS 0.000099354 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 3 5 6 7 DE= -6.55D-05 DEPred=-6.57D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-02 DXNew= 1.7180D+00 2.5867D-01 Trust test= 9.98D-01 RLast= 8.62D-02 DXMaxT set to 1.02D+00 ITU= 1 1 0 0 1 1 0 Eigenvalues --- 0.00099 0.00495 0.00909 0.01814 0.02144 Eigenvalues --- 0.02762 0.02903 0.03448 0.03546 0.03953 Eigenvalues --- 0.04000 0.10134 0.10509 0.10680 0.10772 Eigenvalues --- 0.10914 0.10930 0.11161 0.12585 0.15525 Eigenvalues --- 0.16246 0.16802 0.25610 0.25771 0.26486 Eigenvalues --- 0.27593 0.28144 0.29138 0.29219 0.31015 Eigenvalues --- 0.40830 0.50231 0.51988 0.60704 0.64049 Eigenvalues --- 0.71369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.19436055D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00799 -0.00799 Iteration 1 RMS(Cart)= 0.00307878 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53609 0.00028 -0.00001 0.00053 0.00052 2.53660 R2 2.05445 -0.00009 0.00000 -0.00044 -0.00044 2.05401 R3 2.83724 0.00026 -0.00006 0.00027 0.00021 2.83745 R4 2.53609 0.00028 -0.00001 0.00053 0.00051 2.53660 R5 2.05445 -0.00009 0.00000 -0.00044 -0.00044 2.05401 R6 2.83723 0.00026 -0.00006 0.00028 0.00021 2.83744 R7 2.76753 0.00005 -0.00001 0.00031 0.00030 2.76784 R8 2.05485 -0.00007 0.00000 -0.00031 -0.00032 2.05453 R9 2.05485 -0.00007 0.00000 -0.00031 -0.00032 2.05453 R10 2.09175 0.00020 0.00000 0.00063 0.00063 2.09237 R11 2.10087 0.00016 0.00001 0.00057 0.00058 2.10145 R12 2.91309 -0.00040 -0.00010 -0.00093 -0.00103 2.91206 R13 2.09175 0.00020 0.00000 0.00062 0.00062 2.09237 R14 2.10087 0.00016 0.00001 0.00057 0.00058 2.10146 A1 2.13615 -0.00003 0.00000 -0.00001 0.00000 2.13614 A2 2.12854 -0.00001 -0.00001 -0.00064 -0.00065 2.12789 A3 2.01801 0.00004 0.00001 0.00068 0.00069 2.01871 A4 2.13615 -0.00003 0.00000 -0.00001 0.00000 2.13614 A5 2.12854 -0.00001 -0.00001 -0.00064 -0.00065 2.12789 A6 2.01801 0.00004 0.00001 0.00068 0.00069 2.01871 A7 2.10533 -0.00005 -0.00002 -0.00020 -0.00022 2.10511 A8 2.13584 0.00006 0.00001 0.00032 0.00033 2.13618 A9 2.04201 -0.00001 0.00000 -0.00012 -0.00012 2.04189 A10 2.10533 -0.00005 -0.00002 -0.00020 -0.00021 2.10511 A11 2.13584 0.00006 0.00001 0.00032 0.00033 2.13618 A12 2.04201 -0.00001 0.00000 -0.00012 -0.00012 2.04189 A13 1.92604 -0.00003 0.00004 -0.00001 0.00004 1.92608 A14 1.88340 0.00006 -0.00003 0.00066 0.00063 1.88403 A15 1.97967 0.00005 0.00000 -0.00060 -0.00061 1.97907 A16 1.84880 0.00000 -0.00002 -0.00052 -0.00054 1.84826 A17 1.90859 0.00000 0.00001 0.00067 0.00068 1.90927 A18 1.91260 -0.00008 0.00000 -0.00021 -0.00021 1.91239 A19 1.97967 0.00005 0.00000 -0.00060 -0.00061 1.97907 A20 1.92604 -0.00003 0.00004 -0.00001 0.00003 1.92608 A21 1.88341 0.00006 -0.00003 0.00066 0.00063 1.88404 A22 1.90859 0.00000 0.00001 0.00067 0.00068 1.90927 A23 1.91260 -0.00008 0.00000 -0.00022 -0.00021 1.91239 A24 1.84880 0.00000 -0.00002 -0.00052 -0.00054 1.84826 D1 -3.13366 -0.00001 0.00001 -0.00145 -0.00144 -3.13510 D2 0.00902 0.00002 -0.00001 -0.00042 -0.00042 0.00859 D3 -0.02705 0.00001 -0.00001 -0.00017 -0.00018 -0.02722 D4 3.11563 0.00004 -0.00002 0.00086 0.00084 3.11648 D5 2.55081 0.00003 0.00012 0.00444 0.00456 2.55537 D6 -1.71983 0.00005 0.00011 0.00419 0.00429 -1.71554 D7 0.40245 0.00002 0.00009 0.00400 0.00409 0.40653 D8 -0.62354 0.00005 0.00011 0.00563 0.00574 -0.61781 D9 1.38901 0.00006 0.00009 0.00538 0.00547 1.39448 D10 -2.77190 0.00004 0.00008 0.00518 0.00526 -2.76664 D11 -3.13366 -0.00001 0.00001 -0.00145 -0.00145 -3.13510 D12 0.00902 0.00002 -0.00001 -0.00042 -0.00043 0.00860 D13 -0.02704 0.00001 -0.00001 -0.00017 -0.00018 -0.02722 D14 3.11564 0.00004 -0.00002 0.00086 0.00084 3.11648 D15 0.40245 0.00002 0.00009 0.00400 0.00409 0.40653 D16 2.55080 0.00003 0.00012 0.00444 0.00456 2.55536 D17 -1.71984 0.00005 0.00011 0.00419 0.00430 -1.71554 D18 -2.77190 0.00004 0.00008 0.00519 0.00526 -2.76664 D19 -0.62355 0.00005 0.00011 0.00563 0.00574 -0.61781 D20 1.38900 0.00006 0.00009 0.00538 0.00548 1.39447 D21 -0.18306 0.00003 -0.00003 -0.00188 -0.00191 -0.18497 D22 2.95750 0.00000 -0.00002 -0.00286 -0.00288 2.95463 D23 2.95750 0.00000 -0.00002 -0.00286 -0.00288 2.95463 D24 -0.18512 -0.00002 -0.00001 -0.00383 -0.00384 -0.18896 D25 -0.56100 -0.00002 -0.00013 -0.00571 -0.00584 -0.56684 D26 -2.71893 -0.00001 -0.00018 -0.00579 -0.00597 -2.72490 D27 1.54487 0.00004 -0.00016 -0.00542 -0.00559 1.53928 D28 -2.71893 -0.00001 -0.00018 -0.00579 -0.00597 -2.72490 D29 1.40633 -0.00001 -0.00023 -0.00586 -0.00609 1.40023 D30 -0.61306 0.00004 -0.00022 -0.00550 -0.00572 -0.61878 D31 1.54486 0.00004 -0.00016 -0.00542 -0.00559 1.53928 D32 -0.61306 0.00004 -0.00022 -0.00550 -0.00571 -0.61878 D33 -2.63245 0.00009 -0.00020 -0.00513 -0.00534 -2.63779 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.010065 0.001800 NO RMS Displacement 0.003080 0.001200 NO Predicted change in Energy=-1.563240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978762 1.053000 0.111127 2 6 0 -1.563001 3.504628 -0.112353 3 6 0 -2.905099 3.480680 -0.113509 4 6 0 -3.628940 2.227339 0.111136 5 1 0 -3.487736 0.105636 0.268831 6 1 0 -0.996808 4.418953 -0.270024 7 1 0 -3.503429 4.373043 -0.279985 8 1 0 -4.701049 2.299530 0.276652 9 6 0 -1.502902 0.962689 -0.150065 10 1 0 -1.057334 0.137608 0.438735 11 1 0 -1.360136 0.686607 -1.217789 12 6 0 -0.747224 2.271692 0.150156 13 1 0 0.190611 2.297960 -0.437849 14 1 0 -0.437665 2.286591 1.218139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839859 0.000000 3 C 2.439164 1.342312 0.000000 4 C 1.342312 2.439164 1.464676 0.000000 5 H 1.086934 3.924673 3.446241 2.132236 0.000000 6 H 3.924673 1.086934 2.132235 3.446241 5.009970 7 H 3.383923 2.132489 1.087210 2.184669 4.302582 8 H 2.132489 3.383923 2.184669 1.087210 2.507063 9 C 1.501513 2.542928 2.882321 2.487489 2.202177 10 H 2.153405 3.449089 3.859448 3.329782 2.436543 11 H 2.126078 3.033872 3.378341 3.047518 2.659746 12 C 2.542930 1.501511 2.487488 2.882321 3.495181 13 H 3.449091 2.153404 3.329781 3.859448 4.340037 14 H 3.033875 2.126078 3.047518 3.378343 3.867904 6 7 8 9 10 6 H 0.000000 7 H 2.507062 0.000000 8 H 4.302582 2.458373 0.000000 9 C 3.495179 3.955946 3.492475 0.000000 10 H 4.340036 4.943566 4.239910 1.107237 0.000000 11 H 3.867902 4.366119 3.999572 1.112042 1.771203 12 C 2.202175 3.492473 3.955946 1.540996 2.175720 13 H 2.436542 4.239909 4.943567 2.175719 2.644407 14 H 2.659745 3.999572 4.366121 2.181611 2.368456 11 12 13 14 11 H 0.000000 12 C 2.181611 0.000000 13 H 2.368455 1.107237 0.000000 14 H 3.056901 1.112042 1.771202 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120996 -1.419092 -0.048720 2 6 0 0.120956 1.419095 0.048720 3 6 0 1.271245 0.727967 0.080049 4 6 0 1.271265 -0.727933 -0.080049 5 1 0 0.087974 -2.499966 -0.158479 6 1 0 0.087906 2.499967 0.158479 7 1 0 2.235699 1.208479 0.224834 8 1 0 2.235732 -1.208418 -0.224834 9 6 0 -1.202134 -0.748332 0.183549 10 1 0 -2.000861 -1.265719 -0.382419 11 1 0 -1.463289 -0.868408 1.257801 12 6 0 -1.202154 0.748300 -0.183549 13 1 0 -2.000895 1.265666 0.382419 14 1 0 -1.463314 0.868370 -1.257800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0825211 5.0092733 2.6457873 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9093890487 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= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000206 0.000000 0.000013 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310464986194E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159497 0.000040184 0.000049746 2 6 -0.000115139 0.000119261 -0.000049993 3 6 0.000023702 0.000024735 0.000036091 4 6 -0.000009535 -0.000032986 -0.000036110 5 1 0.000000700 0.000019098 0.000017112 6 1 -0.000016172 -0.000010108 -0.000017168 7 1 0.000001971 -0.000015832 -0.000010926 8 1 0.000014708 0.000006215 0.000010933 9 6 0.000213005 0.000162735 -0.000008665 10 1 -0.000005069 -0.000027672 0.000023264 11 1 0.000055281 0.000022160 -0.000017308 12 6 -0.000033851 -0.000267108 0.000008905 13 1 0.000021507 0.000018253 -0.000023239 14 1 0.000008390 -0.000058935 0.000017358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267108 RMS 0.000072603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206306 RMS 0.000040808 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 3 5 6 7 8 DE= -1.99D-06 DEPred=-1.56D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.7180D+00 7.6000D-02 Trust test= 1.27D+00 RLast= 2.53D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00089 0.00495 0.00903 0.01739 0.02144 Eigenvalues --- 0.02623 0.02903 0.03448 0.03609 0.03952 Eigenvalues --- 0.03953 0.09717 0.10325 0.10694 0.10772 Eigenvalues --- 0.10915 0.10930 0.11145 0.12584 0.15525 Eigenvalues --- 0.16302 0.16788 0.25697 0.25770 0.26479 Eigenvalues --- 0.27593 0.27684 0.29131 0.29219 0.31015 Eigenvalues --- 0.40988 0.50027 0.51979 0.57469 0.60703 Eigenvalues --- 0.73958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.88318003D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37290 -0.37631 0.00341 Iteration 1 RMS(Cart)= 0.00169075 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53660 -0.00003 0.00020 -0.00023 -0.00003 2.53657 R2 2.05401 -0.00001 -0.00016 0.00005 -0.00012 2.05389 R3 2.83745 0.00017 0.00010 0.00027 0.00037 2.83782 R4 2.53660 -0.00003 0.00020 -0.00023 -0.00003 2.53657 R5 2.05401 -0.00001 -0.00017 0.00005 -0.00012 2.05389 R6 2.83744 0.00017 0.00011 0.00027 0.00037 2.83782 R7 2.76784 -0.00001 0.00012 -0.00001 0.00011 2.76794 R8 2.05453 -0.00001 -0.00012 0.00005 -0.00006 2.05447 R9 2.05453 -0.00001 -0.00012 0.00005 -0.00006 2.05447 R10 2.09237 0.00003 0.00023 -0.00008 0.00015 2.09253 R11 2.10145 0.00002 0.00021 -0.00014 0.00008 2.10153 R12 2.91206 -0.00021 -0.00034 -0.00016 -0.00050 2.91156 R13 2.09237 0.00003 0.00023 -0.00008 0.00015 2.09253 R14 2.10146 0.00002 0.00021 -0.00014 0.00008 2.10153 A1 2.13614 -0.00002 0.00000 0.00008 0.00008 2.13622 A2 2.12789 0.00001 -0.00024 -0.00001 -0.00025 2.12764 A3 2.01871 0.00001 0.00025 -0.00008 0.00018 2.01888 A4 2.13614 -0.00002 0.00000 0.00008 0.00008 2.13622 A5 2.12789 0.00001 -0.00024 -0.00001 -0.00025 2.12764 A6 2.01871 0.00001 0.00025 -0.00008 0.00018 2.01888 A7 2.10511 -0.00001 -0.00007 -0.00005 -0.00013 2.10499 A8 2.13618 0.00001 0.00012 0.00004 0.00016 2.13633 A9 2.04189 0.00000 -0.00005 0.00002 -0.00003 2.04186 A10 2.10511 -0.00001 -0.00007 -0.00005 -0.00013 2.10499 A11 2.13618 0.00001 0.00012 0.00004 0.00016 2.13633 A12 2.04189 0.00000 -0.00005 0.00002 -0.00003 2.04186 A13 1.92608 0.00000 0.00000 -0.00016 -0.00017 1.92591 A14 1.88403 0.00003 0.00025 0.00028 0.00052 1.88456 A15 1.97907 -0.00001 -0.00022 -0.00028 -0.00050 1.97856 A16 1.84826 0.00000 -0.00019 0.00020 0.00001 1.84827 A17 1.90927 0.00000 0.00025 0.00008 0.00033 1.90960 A18 1.91239 -0.00003 -0.00008 -0.00008 -0.00015 1.91224 A19 1.97907 -0.00001 -0.00022 -0.00028 -0.00050 1.97856 A20 1.92608 0.00000 0.00000 -0.00017 -0.00017 1.92591 A21 1.88404 0.00003 0.00025 0.00027 0.00052 1.88456 A22 1.90927 0.00000 0.00025 0.00008 0.00033 1.90960 A23 1.91239 -0.00003 -0.00008 -0.00008 -0.00015 1.91224 A24 1.84826 0.00000 -0.00019 0.00020 0.00001 1.84827 D1 -3.13510 0.00001 -0.00054 0.00005 -0.00049 -3.13560 D2 0.00859 0.00001 -0.00016 0.00015 -0.00001 0.00859 D3 -0.02722 0.00001 -0.00006 -0.00002 -0.00008 -0.02730 D4 3.11648 0.00001 0.00032 0.00008 0.00040 3.11688 D5 2.55537 0.00001 0.00165 0.00070 0.00235 2.55772 D6 -1.71554 0.00003 0.00156 0.00101 0.00257 -1.71297 D7 0.40653 0.00002 0.00148 0.00093 0.00241 0.40895 D8 -0.61781 0.00001 0.00209 0.00064 0.00273 -0.61507 D9 1.39448 0.00003 0.00200 0.00095 0.00295 1.39743 D10 -2.76664 0.00001 0.00193 0.00087 0.00280 -2.76384 D11 -3.13510 0.00001 -0.00054 0.00005 -0.00049 -3.13560 D12 0.00860 0.00001 -0.00016 0.00015 -0.00001 0.00859 D13 -0.02722 0.00001 -0.00006 -0.00002 -0.00008 -0.02730 D14 3.11648 0.00001 0.00032 0.00008 0.00040 3.11688 D15 0.40653 0.00002 0.00149 0.00093 0.00241 0.40895 D16 2.55536 0.00001 0.00165 0.00070 0.00235 2.55771 D17 -1.71554 0.00003 0.00156 0.00101 0.00257 -1.71297 D18 -2.76664 0.00001 0.00193 0.00087 0.00280 -2.76384 D19 -0.61781 0.00001 0.00209 0.00064 0.00273 -0.61507 D20 1.39447 0.00003 0.00200 0.00095 0.00295 1.39743 D21 -0.18497 0.00000 -0.00070 -0.00048 -0.00118 -0.18615 D22 2.95463 0.00000 -0.00106 -0.00058 -0.00164 2.95298 D23 2.95463 0.00000 -0.00106 -0.00058 -0.00164 2.95298 D24 -0.18896 0.00000 -0.00143 -0.00067 -0.00210 -0.19106 D25 -0.56684 0.00000 -0.00212 -0.00125 -0.00338 -0.57022 D26 -2.72490 0.00000 -0.00215 -0.00090 -0.00305 -2.72794 D27 1.53928 0.00002 -0.00201 -0.00114 -0.00316 1.53612 D28 -2.72490 0.00000 -0.00215 -0.00090 -0.00305 -2.72794 D29 1.40023 0.00001 -0.00217 -0.00054 -0.00272 1.39752 D30 -0.61878 0.00002 -0.00204 -0.00079 -0.00283 -0.62160 D31 1.53928 0.00002 -0.00201 -0.00114 -0.00315 1.53612 D32 -0.61878 0.00002 -0.00204 -0.00079 -0.00282 -0.62160 D33 -2.63779 0.00003 -0.00190 -0.00103 -0.00293 -2.64072 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005358 0.001800 NO RMS Displacement 0.001691 0.001200 NO Predicted change in Energy=-2.895510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978602 1.053048 0.111671 2 6 0 -1.562961 3.504466 -0.112898 3 6 0 -2.905042 3.480566 -0.114148 4 6 0 -3.628812 2.227347 0.111776 5 1 0 -3.487220 0.105787 0.270714 6 1 0 -0.996679 4.418430 -0.271907 7 1 0 -3.503448 4.372573 -0.282034 8 1 0 -4.700652 2.299782 0.278701 9 6 0 -1.502799 0.963017 -0.151066 10 1 0 -1.056940 0.136679 0.435901 11 1 0 -1.360456 0.689132 -1.219455 12 6 0 -0.747457 2.271438 0.151157 13 1 0 0.191611 2.298085 -0.435014 14 1 0 -0.440014 2.285606 1.219804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839705 0.000000 3 C 2.439109 1.342294 0.000000 4 C 1.342294 2.439109 1.464733 0.000000 5 H 1.086872 3.924404 3.446184 2.132212 0.000000 6 H 3.924404 1.086872 2.132212 3.446184 5.009603 7 H 3.383743 2.132535 1.087176 2.184674 4.302471 8 H 2.132535 3.383743 2.184673 1.087176 2.507209 9 C 1.501709 2.542448 2.881961 2.487478 2.202424 10 H 2.153518 3.449526 3.860002 3.330237 2.436084 11 H 2.126670 3.031763 3.376323 3.046920 2.661582 12 C 2.542448 1.501709 2.487478 2.881962 3.494373 13 H 3.449526 2.153518 3.330237 3.860002 4.340278 14 H 3.031763 2.126670 3.046920 3.376323 3.864951 6 7 8 9 10 6 H 0.000000 7 H 2.507209 0.000000 8 H 4.302471 2.458493 0.000000 9 C 3.494373 3.955354 3.492550 0.000000 10 H 4.340278 4.944050 4.240326 1.107319 0.000000 11 H 3.864951 4.363361 3.999447 1.112083 1.771307 12 C 2.202423 3.492550 3.955354 1.540729 2.175788 13 H 2.436083 4.240326 4.944050 2.175788 2.643680 14 H 2.661582 3.999447 4.363361 2.181293 2.369175 11 12 13 14 11 H 0.000000 12 C 2.181293 0.000000 13 H 2.369175 1.107319 0.000000 14 H 3.057112 1.112083 1.771307 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120895 -1.419013 -0.048822 2 6 0 0.120893 1.419013 0.048822 3 6 0 1.271181 0.727934 0.080462 4 6 0 1.271182 -0.727932 -0.080462 5 1 0 0.087603 -2.499712 -0.159589 6 1 0 0.087600 2.499712 0.159589 7 1 0 2.235529 1.208197 0.226518 8 1 0 2.235531 -1.208194 -0.226518 9 6 0 -1.202035 -0.747879 0.184770 10 1 0 -2.001648 -1.266294 -0.379161 11 1 0 -1.461727 -0.865894 1.259648 12 6 0 -1.202036 0.747877 -0.184770 13 1 0 -2.001650 1.266292 0.379161 14 1 0 -1.461728 0.865892 -1.259647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831369 5.0091128 2.6464422 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9121065782 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= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000000 0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310461818686E-01 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057282 0.000016453 0.000014717 2 6 -0.000042910 0.000041476 -0.000014826 3 6 -0.000000798 -0.000011559 0.000002921 4 6 0.000009613 0.000006477 -0.000002896 5 1 -0.000000894 -0.000001084 -0.000000518 6 1 0.000000482 0.000001304 0.000000529 7 1 0.000000411 0.000000426 0.000000829 8 1 -0.000000185 -0.000000568 -0.000000833 9 6 0.000095558 0.000030923 -0.000003398 10 1 -0.000008848 0.000011274 -0.000003078 11 1 0.000003542 0.000008415 0.000011831 12 6 0.000020989 -0.000098289 0.000003505 13 1 -0.000014174 0.000002030 0.000003052 14 1 -0.000005504 -0.000007279 -0.000011836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098289 RMS 0.000026245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068081 RMS 0.000013385 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 3 5 6 7 8 9 DE= -3.17D-07 DEPred=-2.90D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.34D-02 DXMaxT set to 1.02D+00 ITU= 0 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00098 0.00495 0.00907 0.01744 0.02144 Eigenvalues --- 0.02597 0.02903 0.03448 0.03586 0.03953 Eigenvalues --- 0.03958 0.09382 0.10198 0.10702 0.10772 Eigenvalues --- 0.10915 0.10930 0.11207 0.12584 0.15524 Eigenvalues --- 0.16315 0.16781 0.25764 0.25773 0.26540 Eigenvalues --- 0.27593 0.27714 0.29128 0.29219 0.31014 Eigenvalues --- 0.40919 0.48098 0.51402 0.51973 0.60700 Eigenvalues --- 0.74258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.87518025D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19279 -0.24955 0.05483 0.00193 Iteration 1 RMS(Cart)= 0.00017769 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53657 -0.00001 -0.00003 0.00002 -0.00001 2.53656 R2 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R3 2.83782 0.00006 0.00007 0.00006 0.00014 2.83796 R4 2.53657 -0.00001 -0.00003 0.00002 -0.00001 2.53656 R5 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R6 2.83782 0.00006 0.00007 0.00006 0.00014 2.83796 R7 2.76794 -0.00002 0.00001 -0.00004 -0.00003 2.76791 R8 2.05447 0.00000 0.00001 -0.00001 0.00000 2.05446 R9 2.05447 0.00000 0.00001 -0.00001 0.00000 2.05446 R10 2.09253 -0.00001 -0.00001 -0.00001 -0.00002 2.09251 R11 2.10153 -0.00001 -0.00002 -0.00001 -0.00003 2.10150 R12 2.91156 -0.00007 -0.00001 -0.00015 -0.00017 2.91139 R13 2.09253 -0.00001 -0.00001 -0.00001 -0.00002 2.09251 R14 2.10153 -0.00001 -0.00002 -0.00001 -0.00003 2.10150 A1 2.13622 0.00000 0.00001 -0.00001 0.00001 2.13623 A2 2.12764 0.00000 -0.00001 0.00005 0.00004 2.12768 A3 2.01888 0.00000 -0.00001 -0.00004 -0.00005 2.01884 A4 2.13622 0.00000 0.00001 -0.00001 0.00001 2.13623 A5 2.12764 0.00000 -0.00001 0.00005 0.00004 2.12768 A6 2.01888 0.00000 -0.00001 -0.00004 -0.00005 2.01884 A7 2.10499 0.00000 -0.00001 0.00001 0.00000 2.10499 A8 2.13633 0.00000 0.00001 -0.00002 -0.00001 2.13633 A9 2.04186 0.00000 0.00000 0.00000 0.00000 2.04187 A10 2.10499 0.00000 -0.00001 0.00001 0.00000 2.10499 A11 2.13633 0.00000 0.00001 -0.00002 -0.00001 2.13633 A12 2.04186 0.00000 0.00000 0.00000 0.00000 2.04187 A13 1.92591 0.00000 -0.00004 -0.00008 -0.00012 1.92579 A14 1.88456 0.00000 0.00007 -0.00004 0.00003 1.88458 A15 1.97856 0.00000 -0.00006 0.00010 0.00004 1.97861 A16 1.84827 0.00000 0.00004 0.00000 0.00004 1.84831 A17 1.90960 0.00000 0.00002 0.00002 0.00005 1.90964 A18 1.91224 0.00000 -0.00002 -0.00001 -0.00003 1.91221 A19 1.97856 0.00000 -0.00006 0.00010 0.00004 1.97861 A20 1.92591 0.00000 -0.00004 -0.00008 -0.00012 1.92579 A21 1.88456 0.00000 0.00007 -0.00004 0.00003 1.88458 A22 1.90960 0.00000 0.00002 0.00002 0.00005 1.90964 A23 1.91224 0.00000 -0.00002 -0.00001 -0.00003 1.91221 A24 1.84827 0.00000 0.00004 0.00000 0.00004 1.84831 D1 -3.13560 0.00000 -0.00001 -0.00003 -0.00005 -3.13564 D2 0.00859 0.00000 0.00002 -0.00004 -0.00001 0.00858 D3 -0.02730 0.00000 0.00000 -0.00002 -0.00003 -0.02733 D4 3.11688 0.00000 0.00004 -0.00003 0.00001 3.11689 D5 2.55772 0.00000 0.00016 -0.00037 -0.00021 2.55751 D6 -1.71297 0.00001 0.00023 -0.00044 -0.00021 -1.71318 D7 0.40895 0.00000 0.00021 -0.00042 -0.00021 0.40874 D8 -0.61507 0.00000 0.00017 -0.00036 -0.00019 -0.61526 D9 1.39743 0.00000 0.00024 -0.00043 -0.00019 1.39723 D10 -2.76384 0.00000 0.00022 -0.00041 -0.00019 -2.76403 D11 -3.13560 0.00000 -0.00001 -0.00003 -0.00005 -3.13564 D12 0.00859 0.00000 0.00002 -0.00004 -0.00001 0.00858 D13 -0.02730 0.00000 0.00000 -0.00002 -0.00003 -0.02733 D14 3.11688 0.00000 0.00004 -0.00003 0.00001 3.11689 D15 0.40895 0.00000 0.00021 -0.00042 -0.00020 0.40874 D16 2.55771 0.00000 0.00016 -0.00037 -0.00021 2.55751 D17 -1.71297 0.00001 0.00022 -0.00044 -0.00021 -1.71318 D18 -2.76384 0.00000 0.00022 -0.00041 -0.00019 -2.76403 D19 -0.61507 0.00000 0.00017 -0.00036 -0.00019 -0.61526 D20 1.39743 0.00000 0.00024 -0.00043 -0.00019 1.39723 D21 -0.18615 0.00000 -0.00011 0.00029 0.00018 -0.18598 D22 2.95298 0.00000 -0.00015 0.00029 0.00015 2.95313 D23 2.95298 0.00000 -0.00015 0.00029 0.00015 2.95313 D24 -0.19106 0.00000 -0.00018 0.00030 0.00011 -0.19095 D25 -0.57022 0.00000 -0.00029 0.00062 0.00033 -0.56989 D26 -2.72794 0.00000 -0.00020 0.00063 0.00042 -2.72752 D27 1.53612 0.00000 -0.00025 0.00062 0.00037 1.53649 D28 -2.72794 0.00000 -0.00020 0.00063 0.00042 -2.72752 D29 1.39752 0.00000 -0.00012 0.00064 0.00052 1.39804 D30 -0.62160 0.00000 -0.00017 0.00063 0.00046 -0.62114 D31 1.53612 0.00000 -0.00025 0.00062 0.00037 1.53649 D32 -0.62160 0.00000 -0.00017 0.00063 0.00046 -0.62114 D33 -2.64072 0.00000 -0.00021 0.00063 0.00041 -2.64031 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.667920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3423 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5017 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5017 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4647 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1121 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5407 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1121 -DE/DX = 0.0 ! ! A1 A(4,1,5) 122.3964 -DE/DX = 0.0 ! ! A2 A(4,1,9) 121.9047 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.6736 -DE/DX = 0.0 ! ! A4 A(3,2,6) 122.3964 -DE/DX = 0.0 ! ! A5 A(3,2,12) 121.9047 -DE/DX = 0.0 ! ! A6 A(6,2,12) 115.6736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6068 -DE/DX = 0.0 ! ! A8 A(2,3,7) 122.4029 -DE/DX = 0.0 ! ! A9 A(4,3,7) 116.9902 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6068 -DE/DX = 0.0 ! ! A11 A(1,4,8) 122.4029 -DE/DX = 0.0 ! ! A12 A(3,4,8) 116.9902 -DE/DX = 0.0 ! ! A13 A(1,9,10) 110.3466 -DE/DX = 0.0 ! ! A14 A(1,9,11) 107.9772 -DE/DX = 0.0 ! ! A15 A(1,9,12) 113.3633 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.8981 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4119 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5632 -DE/DX = 0.0 ! ! A19 A(2,12,9) 113.3633 -DE/DX = 0.0 ! ! A20 A(2,12,13) 110.3466 -DE/DX = 0.0 ! ! A21 A(2,12,14) 107.9772 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.4119 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5632 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.8981 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.6564 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.4921 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -1.5643 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 178.5842 -DE/DX = 0.0 ! ! D5 D(4,1,9,10) 146.5463 -DE/DX = 0.0 ! ! D6 D(4,1,9,11) -98.146 -DE/DX = 0.0 ! ! D7 D(4,1,9,12) 23.4309 -DE/DX = 0.0 ! ! D8 D(5,1,9,10) -35.2411 -DE/DX = 0.0 ! ! D9 D(5,1,9,11) 80.0666 -DE/DX = 0.0 ! ! D10 D(5,1,9,12) -158.3565 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -179.6564 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.4921 -DE/DX = 0.0 ! ! D13 D(12,2,3,4) -1.5643 -DE/DX = 0.0 ! ! D14 D(12,2,3,7) 178.5842 -DE/DX = 0.0 ! ! D15 D(3,2,12,9) 23.4309 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 146.5463 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -98.146 -DE/DX = 0.0 ! ! D18 D(6,2,12,9) -158.3564 -DE/DX = 0.0 ! ! D19 D(6,2,12,13) -35.2411 -DE/DX = 0.0 ! ! D20 D(6,2,12,14) 80.0666 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -10.6658 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 169.1935 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 169.1935 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -10.9472 -DE/DX = 0.0 ! ! D25 D(1,9,12,2) -32.6712 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) -156.2996 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) 88.0133 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) -156.2996 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 80.0719 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.6152 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) 88.0133 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -35.6152 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -151.3023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978602 1.053048 0.111671 2 6 0 -1.562961 3.504466 -0.112898 3 6 0 -2.905042 3.480566 -0.114148 4 6 0 -3.628812 2.227347 0.111776 5 1 0 -3.487220 0.105787 0.270714 6 1 0 -0.996679 4.418430 -0.271907 7 1 0 -3.503448 4.372573 -0.282034 8 1 0 -4.700652 2.299782 0.278701 9 6 0 -1.502799 0.963017 -0.151066 10 1 0 -1.056940 0.136679 0.435901 11 1 0 -1.360456 0.689132 -1.219455 12 6 0 -0.747457 2.271438 0.151157 13 1 0 0.191611 2.298085 -0.435014 14 1 0 -0.440014 2.285606 1.219804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839705 0.000000 3 C 2.439109 1.342294 0.000000 4 C 1.342294 2.439109 1.464733 0.000000 5 H 1.086872 3.924404 3.446184 2.132212 0.000000 6 H 3.924404 1.086872 2.132212 3.446184 5.009603 7 H 3.383743 2.132535 1.087176 2.184674 4.302471 8 H 2.132535 3.383743 2.184673 1.087176 2.507209 9 C 1.501709 2.542448 2.881961 2.487478 2.202424 10 H 2.153518 3.449526 3.860002 3.330237 2.436084 11 H 2.126670 3.031763 3.376323 3.046920 2.661582 12 C 2.542448 1.501709 2.487478 2.881962 3.494373 13 H 3.449526 2.153518 3.330237 3.860002 4.340278 14 H 3.031763 2.126670 3.046920 3.376323 3.864951 6 7 8 9 10 6 H 0.000000 7 H 2.507209 0.000000 8 H 4.302471 2.458493 0.000000 9 C 3.494373 3.955354 3.492550 0.000000 10 H 4.340278 4.944050 4.240326 1.107319 0.000000 11 H 3.864951 4.363361 3.999447 1.112083 1.771307 12 C 2.202423 3.492550 3.955354 1.540729 2.175788 13 H 2.436083 4.240326 4.944050 2.175788 2.643680 14 H 2.661582 3.999447 4.363361 2.181293 2.369175 11 12 13 14 11 H 0.000000 12 C 2.181293 0.000000 13 H 2.369175 1.107319 0.000000 14 H 3.057112 1.112083 1.771307 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120895 -1.419013 -0.048822 2 6 0 0.120893 1.419013 0.048822 3 6 0 1.271181 0.727934 0.080462 4 6 0 1.271182 -0.727932 -0.080462 5 1 0 0.087603 -2.499712 -0.159589 6 1 0 0.087600 2.499712 0.159589 7 1 0 2.235529 1.208197 0.226518 8 1 0 2.235531 -1.208194 -0.226518 9 6 0 -1.202035 -0.747879 0.184770 10 1 0 -2.001648 -1.266294 -0.379161 11 1 0 -1.461727 -0.865894 1.259648 12 6 0 -1.202036 0.747877 -0.184770 13 1 0 -2.001650 1.266292 0.379161 14 1 0 -1.461728 0.865892 -1.259647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831369 5.0091128 2.6464422 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07517 -0.95089 -0.94716 -0.79634 -0.75833 Alpha occ. eigenvalues -- -0.63244 -0.60669 -0.55672 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48648 -0.46498 -0.42934 -0.41360 -0.41195 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14673 0.15501 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21096 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22949 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130160 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166899 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866050 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866050 7 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.858559 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858559 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257080 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856206 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257080 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 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 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 0.865046 0.000000 14 H 0.000000 0.856206 Mulliken charges: 1 1 C -0.130160 2 C -0.130160 3 C -0.166899 4 C -0.166899 5 H 0.133950 6 H 0.133950 7 H 0.141441 8 H 0.141441 9 C -0.257080 10 H 0.134954 11 H 0.143794 12 C -0.257080 13 H 0.134954 14 H 0.143794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003790 2 C 0.003790 3 C -0.025458 4 C -0.025458 9 C 0.021668 12 C 0.021668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7503 Y= 0.0000 Z= 0.0000 Tot= 0.7503 N-N= 1.329121065782D+02 E-N=-2.262887820507D+02 KE=-1.967727668379D+01 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RPM6|ZDO|C6H8|SMW415|09-Mar-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-2.9786015592,1.0530475162,0.1116710257|C,-1.5 629613595,3.5044662554,-0.1128976677|C,-2.905042068,3.4805661446,-0.11 41482818|C,-3.6288123111,2.227347026,0.1117759225|H,-3.4872201785,0.10 57870501,0.2707135045|H,-0.9966791463,4.4184303659,-0.2719070331|H,-3. 5034478667,4.3725734196,-0.2820336155|H,-4.7006523623,2.2997819224,0.2 787009963|C,-1.5027988989,0.9630171382,-0.1510664482|H,-1.0569400072,0 .1366792525,0.4359007336|H,-1.3604561005,0.6891316508,-1.2194551282|C, -0.7474572119,2.2714384376,0.1511570993|H,0.1916107125,2.2980846433,-0 .4350137384|H,-0.4400139824,2.2856060376,1.2198044211||Version=EM64W-G 09RevD.01|State=1-A|HF=0.0310462|RMSD=3.208e-009|RMSF=2.625e-005|Dipol e=0.2556434,-0.1476148,0.000147|PG=C01 [X(C6H8)]||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 17:49:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=2,71=2,75=-5,116=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\smw415\Desktop\TS(Computational Labs)\Exercise 2\Cyclohexadiene_OPT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9786015592,1.0530475162,0.1116710257 C,0,-1.5629613595,3.5044662554,-0.1128976677 C,0,-2.905042068,3.4805661446,-0.1141482818 C,0,-3.6288123111,2.227347026,0.1117759225 H,0,-3.4872201785,0.1057870501,0.2707135045 H,0,-0.9966791463,4.4184303659,-0.2719070331 H,0,-3.5034478667,4.3725734196,-0.2820336155 H,0,-4.7006523623,2.2997819224,0.2787009963 C,0,-1.5027988989,0.9630171382,-0.1510664482 H,0,-1.0569400072,0.1366792525,0.4359007336 H,0,-1.3604561005,0.6891316508,-1.2194551282 C,0,-0.7474572119,2.2714384376,0.1511570993 H,0,0.1916107125,2.2980846433,-0.4350137384 H,0,-0.4400139824,2.2856060376,1.2198044211 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3423 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5017 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5017 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4647 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0872 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1121 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5407 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1121 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 122.3964 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 121.9047 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 115.6736 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 122.3964 calculate D2E/DX2 analytically ! ! A5 A(3,2,12) 121.9047 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 115.6736 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6068 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 122.4029 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 116.9902 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.6068 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 122.4029 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 116.9902 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 110.3466 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 107.9772 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 113.3633 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.8981 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.4119 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5632 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 113.3633 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 110.3466 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 107.9772 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.4119 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5632 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.8981 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.6564 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 0.4921 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -1.5643 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 178.5842 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,10) 146.5463 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,11) -98.146 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,12) 23.4309 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,10) -35.2411 calculate D2E/DX2 analytically ! ! D9 D(5,1,9,11) 80.0666 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,12) -158.3565 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -179.6564 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) 0.4921 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,4) -1.5643 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,7) 178.5842 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,9) 23.4309 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 146.5463 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -98.146 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,9) -158.3564 calculate D2E/DX2 analytically ! ! D19 D(6,2,12,13) -35.2411 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,14) 80.0666 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) -10.6658 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 169.1935 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 169.1935 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) -10.9472 calculate D2E/DX2 analytically ! ! D25 D(1,9,12,2) -32.6712 calculate D2E/DX2 analytically ! ! D26 D(1,9,12,13) -156.2996 calculate D2E/DX2 analytically ! ! D27 D(1,9,12,14) 88.0133 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) -156.2996 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 80.0719 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -35.6152 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) 88.0133 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -35.6152 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -151.3023 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 -2.978602 1.053048 0.111671 2 6 0 -1.562961 3.504466 -0.112898 3 6 0 -2.905042 3.480566 -0.114148 4 6 0 -3.628812 2.227347 0.111776 5 1 0 -3.487220 0.105787 0.270714 6 1 0 -0.996679 4.418430 -0.271907 7 1 0 -3.503448 4.372573 -0.282034 8 1 0 -4.700652 2.299782 0.278701 9 6 0 -1.502799 0.963017 -0.151066 10 1 0 -1.056940 0.136679 0.435901 11 1 0 -1.360456 0.689132 -1.219455 12 6 0 -0.747457 2.271438 0.151157 13 1 0 0.191611 2.298085 -0.435014 14 1 0 -0.440014 2.285606 1.219804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.839705 0.000000 3 C 2.439109 1.342294 0.000000 4 C 1.342294 2.439109 1.464733 0.000000 5 H 1.086872 3.924404 3.446184 2.132212 0.000000 6 H 3.924404 1.086872 2.132212 3.446184 5.009603 7 H 3.383743 2.132535 1.087176 2.184674 4.302471 8 H 2.132535 3.383743 2.184673 1.087176 2.507209 9 C 1.501709 2.542448 2.881961 2.487478 2.202424 10 H 2.153518 3.449526 3.860002 3.330237 2.436084 11 H 2.126670 3.031763 3.376323 3.046920 2.661582 12 C 2.542448 1.501709 2.487478 2.881962 3.494373 13 H 3.449526 2.153518 3.330237 3.860002 4.340278 14 H 3.031763 2.126670 3.046920 3.376323 3.864951 6 7 8 9 10 6 H 0.000000 7 H 2.507209 0.000000 8 H 4.302471 2.458493 0.000000 9 C 3.494373 3.955354 3.492550 0.000000 10 H 4.340278 4.944050 4.240326 1.107319 0.000000 11 H 3.864951 4.363361 3.999447 1.112083 1.771307 12 C 2.202423 3.492550 3.955354 1.540729 2.175788 13 H 2.436083 4.240326 4.944050 2.175788 2.643680 14 H 2.661582 3.999447 4.363361 2.181293 2.369175 11 12 13 14 11 H 0.000000 12 C 2.181293 0.000000 13 H 2.369175 1.107319 0.000000 14 H 3.057112 1.112083 1.771307 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120895 -1.419013 -0.048822 2 6 0 0.120893 1.419013 0.048822 3 6 0 1.271181 0.727934 0.080462 4 6 0 1.271182 -0.727932 -0.080462 5 1 0 0.087603 -2.499712 -0.159589 6 1 0 0.087600 2.499712 0.159589 7 1 0 2.235529 1.208197 0.226518 8 1 0 2.235531 -1.208194 -0.226518 9 6 0 -1.202035 -0.747879 0.184770 10 1 0 -2.001648 -1.266294 -0.379161 11 1 0 -1.461727 -0.865894 1.259648 12 6 0 -1.202036 0.747877 -0.184770 13 1 0 -2.001650 1.266292 0.379161 14 1 0 -1.461728 0.865892 -1.259647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831369 5.0091128 2.6464422 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9121065782 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= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\Cyclohexadiene_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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(RPM6) = 0.310461818686E-01 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 1.0016 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.03D-03 Max=6.81D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.11D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.19D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07517 -0.95089 -0.94716 -0.79634 -0.75833 Alpha occ. eigenvalues -- -0.63244 -0.60669 -0.55672 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48648 -0.46498 -0.42934 -0.41360 -0.41195 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14673 0.15501 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21096 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22949 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130160 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166899 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866050 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866050 7 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.858559 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858559 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257080 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856206 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257080 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 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 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 0.865046 0.000000 14 H 0.000000 0.856206 Mulliken charges: 1 1 C -0.130160 2 C -0.130160 3 C -0.166899 4 C -0.166899 5 H 0.133950 6 H 0.133950 7 H 0.141441 8 H 0.141441 9 C -0.257080 10 H 0.134954 11 H 0.143794 12 C -0.257080 13 H 0.134954 14 H 0.143794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003790 2 C 0.003790 3 C -0.025458 4 C -0.025458 9 C 0.021668 12 C 0.021668 APT charges: 1 1 C -0.114437 2 C -0.114437 3 C -0.193150 4 C -0.193150 5 H 0.156631 6 H 0.156631 7 H 0.161457 8 H 0.161457 9 C -0.292200 10 H 0.140279 11 H 0.141421 12 C -0.292200 13 H 0.140279 14 H 0.141421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042194 2 C 0.042194 3 C -0.031693 4 C -0.031693 9 C -0.010501 12 C -0.010501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7503 Y= 0.0000 Z= 0.0000 Tot= 0.7503 N-N= 1.329121065782D+02 E-N=-2.262887820521D+02 KE=-1.967727668362D+01 Exact polarizability: 58.333 0.000 57.143 0.000 0.105 20.318 Approx polarizability: 45.761 0.000 38.548 0.000 0.675 13.668 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7916 -1.2670 -0.0307 0.0106 0.4053 4.3860 Low frequencies --- 120.6009 268.2716 437.8354 Diagonal vibrational polarizability: 2.9389126 2.0006922 7.3815316 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 120.6006 268.2716 437.8354 Red. masses -- 1.7162 2.1103 1.9535 Frc consts -- 0.0147 0.0895 0.2206 IR Inten -- 0.4886 0.3590 0.1423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 0.01 0.00 0.18 0.02 -0.01 0.12 2 6 -0.02 0.00 0.06 -0.01 0.00 0.18 0.02 0.01 -0.12 3 6 -0.02 -0.01 0.08 0.01 0.01 -0.12 -0.01 -0.02 0.17 4 6 -0.02 0.01 -0.08 -0.01 0.01 -0.12 -0.01 0.02 -0.17 5 1 -0.05 0.02 -0.17 0.04 -0.04 0.49 0.03 -0.02 0.21 6 1 -0.05 -0.02 0.17 -0.04 -0.04 0.49 0.03 0.02 -0.21 7 1 -0.03 -0.03 0.23 0.03 0.00 -0.18 -0.04 -0.08 0.55 8 1 -0.03 0.03 -0.23 -0.03 0.00 -0.18 -0.04 0.08 -0.55 9 6 0.03 0.04 0.14 -0.03 0.00 -0.05 0.00 -0.01 0.00 10 1 -0.12 -0.04 0.42 0.10 0.00 -0.26 0.12 -0.01 -0.18 11 1 0.28 0.25 0.22 -0.29 -0.03 -0.12 -0.21 -0.04 -0.06 12 6 0.03 -0.04 -0.14 0.03 0.00 -0.05 0.00 0.01 0.00 13 1 -0.12 0.04 -0.42 -0.10 0.00 -0.26 0.12 0.01 0.18 14 1 0.28 -0.25 -0.22 0.29 -0.03 -0.12 -0.21 0.04 0.06 4 5 6 A A A Frequencies -- 493.9071 550.5253 711.6711 Red. masses -- 3.7260 5.9359 1.3255 Frc consts -- 0.5355 1.0600 0.3955 IR Inten -- 7.3253 0.5008 88.4732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.03 0.00 0.37 0.01 -0.03 -0.03 -0.01 2 6 0.11 0.05 -0.03 0.00 -0.37 -0.01 0.03 -0.03 -0.01 3 6 0.15 0.14 0.02 0.22 -0.03 0.01 0.07 0.05 -0.02 4 6 -0.15 0.14 0.02 0.22 0.03 -0.01 -0.07 0.05 -0.02 5 1 0.05 0.06 -0.26 -0.06 0.36 -0.12 0.08 -0.07 0.36 6 1 -0.05 0.06 -0.26 -0.06 -0.36 0.12 -0.08 -0.07 0.36 7 1 0.20 0.06 -0.10 0.09 0.19 0.07 0.06 -0.01 0.26 8 1 -0.20 0.06 -0.10 0.09 -0.19 -0.07 -0.06 -0.01 0.26 9 6 -0.17 -0.17 0.06 -0.19 0.05 0.04 -0.01 -0.03 -0.06 10 1 -0.13 -0.05 -0.12 -0.05 -0.15 0.02 -0.19 -0.10 0.30 11 1 -0.34 -0.31 -0.02 -0.23 0.01 0.02 0.30 0.19 0.07 12 6 0.17 -0.17 0.06 -0.19 -0.05 -0.04 0.01 -0.03 -0.06 13 1 0.13 -0.05 -0.12 -0.05 0.15 -0.02 0.19 -0.10 0.30 14 1 0.34 -0.31 -0.02 -0.23 -0.01 -0.02 -0.30 0.19 0.07 7 8 9 A A A Frequencies -- 794.8808 824.6615 897.5684 Red. masses -- 1.4095 1.2475 3.1154 Frc consts -- 0.5247 0.4999 1.4788 IR Inten -- 37.9692 1.2229 2.3266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.06 0.00 -0.02 0.05 -0.01 0.18 0.05 2 6 0.00 -0.06 0.06 0.00 0.02 -0.05 0.01 0.18 0.05 3 6 0.05 0.03 0.05 -0.01 0.01 -0.06 -0.15 -0.09 0.00 4 6 -0.05 0.03 0.05 -0.01 -0.01 0.06 0.15 -0.09 0.00 5 1 0.01 -0.02 -0.27 -0.07 0.05 -0.60 -0.04 0.17 -0.05 6 1 -0.01 -0.02 -0.27 -0.07 -0.05 0.60 0.04 0.17 -0.05 7 1 0.10 0.10 -0.54 -0.02 -0.02 0.16 -0.11 -0.09 -0.19 8 1 -0.10 0.10 -0.54 -0.02 0.02 -0.16 0.11 -0.09 -0.19 9 6 0.03 0.01 -0.06 0.02 0.00 0.06 -0.13 -0.09 -0.06 10 1 -0.02 -0.09 0.11 0.14 0.01 -0.14 -0.26 -0.27 0.34 11 1 0.11 0.26 0.01 -0.22 -0.01 -0.02 0.09 0.23 0.06 12 6 -0.03 0.01 -0.06 0.02 0.00 -0.06 0.13 -0.09 -0.06 13 1 0.02 -0.09 0.11 0.14 -0.01 0.14 0.26 -0.27 0.34 14 1 -0.11 0.26 0.01 -0.22 0.01 0.02 -0.09 0.23 0.06 10 11 12 A A A Frequencies -- 949.3440 952.7195 977.6414 Red. masses -- 1.3629 1.6766 2.3242 Frc consts -- 0.7237 0.8966 1.3088 IR Inten -- 0.9290 1.0268 6.0591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.09 0.03 -0.03 0.00 -0.07 0.08 -0.06 2 6 0.01 0.02 -0.09 0.03 0.03 0.00 -0.07 -0.08 0.06 3 6 -0.02 -0.01 0.08 0.03 0.02 -0.12 -0.03 0.01 -0.10 4 6 0.02 -0.01 0.08 0.03 -0.02 0.12 -0.03 -0.01 0.10 5 1 0.03 -0.04 0.50 0.12 -0.04 0.03 -0.26 0.05 0.29 6 1 -0.03 -0.04 0.50 0.12 0.04 -0.03 -0.26 -0.05 -0.29 7 1 0.03 0.06 -0.43 -0.02 -0.07 0.57 -0.13 0.05 0.39 8 1 -0.03 0.06 -0.43 -0.02 0.07 -0.57 -0.13 -0.05 -0.39 9 6 0.00 0.00 0.01 -0.07 -0.06 -0.06 0.13 0.13 -0.01 10 1 -0.03 0.09 -0.04 -0.19 -0.09 0.19 0.12 0.24 -0.17 11 1 0.04 -0.17 0.00 0.21 0.00 0.03 0.00 0.00 -0.04 12 6 0.00 0.00 0.01 -0.07 0.06 0.06 0.13 -0.13 0.01 13 1 0.03 0.09 -0.04 -0.19 0.09 -0.19 0.12 -0.24 0.17 14 1 -0.04 -0.17 0.00 0.21 0.00 -0.03 0.00 0.00 0.04 13 14 15 A A A Frequencies -- 1034.1363 1045.2386 1076.0632 Red. masses -- 2.1962 1.7754 2.4824 Frc consts -- 1.3838 1.1428 1.6935 IR Inten -- 1.4524 13.8466 1.8295 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.13 0.06 -0.11 -0.01 0.00 -0.11 -0.02 2 6 0.02 0.03 0.13 -0.06 -0.11 -0.01 0.00 0.11 0.02 3 6 0.01 -0.01 -0.05 -0.05 0.02 -0.01 0.12 0.18 0.04 4 6 0.01 0.01 0.05 0.05 0.02 -0.01 0.12 -0.18 -0.04 5 1 0.21 -0.08 0.34 0.10 -0.08 -0.03 -0.56 -0.10 0.08 6 1 0.21 0.08 -0.34 -0.10 -0.08 -0.03 -0.56 0.10 -0.08 7 1 0.05 -0.11 0.08 -0.22 0.35 0.02 0.08 0.23 0.01 8 1 0.05 0.11 -0.08 0.22 0.35 0.02 0.08 -0.23 -0.01 9 6 -0.04 -0.06 0.16 -0.13 0.03 0.01 -0.06 0.04 0.01 10 1 0.22 -0.14 -0.16 -0.34 0.37 0.05 -0.09 0.08 0.01 11 1 -0.40 -0.09 0.01 -0.10 0.08 0.01 -0.15 0.05 -0.02 12 6 -0.04 0.06 -0.16 0.13 0.03 0.01 -0.06 -0.04 -0.01 13 1 0.22 0.14 0.16 0.34 0.37 0.05 -0.09 -0.08 -0.01 14 1 -0.40 0.09 -0.01 0.10 0.08 0.01 -0.15 -0.05 0.02 16 17 18 A A A Frequencies -- 1132.1504 1146.9654 1174.0277 Red. masses -- 1.1554 1.1385 1.2085 Frc consts -- 0.8726 0.8824 0.9814 IR Inten -- 5.2911 2.0238 0.1165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 -0.01 0.00 0.02 -0.04 0.01 0.00 2 6 0.00 -0.02 -0.06 -0.01 0.00 -0.02 -0.04 -0.01 0.00 3 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.03 0.01 4 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.01 5 1 0.04 -0.03 0.11 0.09 0.00 -0.01 0.09 -0.01 0.00 6 1 -0.04 -0.03 0.11 0.09 0.00 0.01 0.09 0.01 0.00 7 1 -0.05 0.08 0.02 -0.05 0.13 0.01 -0.28 0.57 0.03 8 1 0.05 0.08 0.02 -0.05 -0.13 -0.01 -0.28 -0.57 -0.03 9 6 -0.02 0.00 0.05 0.00 -0.04 0.06 0.04 -0.07 0.00 10 1 0.21 -0.29 -0.02 -0.24 0.44 -0.04 0.14 -0.22 -0.01 11 1 -0.34 0.48 0.01 0.11 -0.45 0.03 0.05 0.03 0.01 12 6 0.02 0.00 0.05 0.00 0.04 -0.06 0.04 0.07 0.00 13 1 -0.21 -0.29 -0.02 -0.24 -0.44 0.04 0.14 0.22 0.01 14 1 0.34 0.48 0.01 0.11 0.45 -0.03 0.05 -0.03 -0.01 19 20 21 A A A Frequencies -- 1202.5797 1210.6331 1262.4551 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1092 3.3949 16.8838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 2 6 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 3 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 5 1 -0.57 0.01 0.05 -0.32 0.02 0.02 -0.04 0.01 0.00 6 1 0.57 0.01 0.05 -0.32 -0.02 -0.02 0.04 0.01 0.00 7 1 -0.16 0.33 0.03 0.06 -0.14 -0.01 -0.01 0.02 0.00 8 1 0.16 0.33 0.03 0.06 0.14 0.01 0.01 0.02 0.00 9 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.06 -0.03 0.02 10 1 0.05 -0.14 0.04 0.21 -0.30 -0.02 0.20 0.10 -0.43 11 1 0.03 -0.10 -0.01 0.28 -0.39 0.05 0.43 0.21 0.16 12 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.06 -0.03 0.02 13 1 -0.05 -0.14 0.04 0.21 0.30 0.02 -0.20 0.10 -0.43 14 1 -0.03 -0.10 -0.01 0.28 0.39 -0.05 -0.43 0.21 0.16 22 23 24 A A A Frequencies -- 1266.3016 1301.6186 1311.5487 Red. masses -- 1.1004 2.5133 1.2958 Frc consts -- 1.0396 2.5088 1.3133 IR Inten -- 35.8042 11.2460 0.8734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.08 -0.02 -0.01 2 6 0.00 0.00 0.00 0.04 0.07 0.00 -0.08 -0.02 -0.01 3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.06 0.01 4 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 0.06 0.01 5 1 0.00 0.00 0.00 0.41 -0.06 -0.06 -0.40 0.00 0.05 6 1 0.00 0.00 0.00 0.41 0.06 0.06 0.40 0.00 0.05 7 1 -0.02 0.03 0.00 -0.12 0.24 0.03 0.20 -0.41 -0.03 8 1 -0.02 -0.03 0.00 -0.12 -0.24 -0.03 -0.20 -0.41 -0.03 9 6 0.05 0.03 -0.02 -0.10 0.23 0.00 0.01 -0.04 0.01 10 1 -0.16 -0.19 0.44 0.19 -0.17 -0.08 -0.14 0.21 -0.01 11 1 -0.36 -0.30 -0.14 0.21 -0.27 0.03 -0.11 0.18 -0.01 12 6 0.05 -0.03 0.02 -0.10 -0.23 0.00 -0.01 -0.04 0.01 13 1 -0.16 0.19 -0.44 0.19 0.17 0.08 0.14 0.21 -0.01 14 1 -0.36 0.30 0.14 0.21 0.27 -0.03 0.11 0.18 -0.01 25 26 27 A A A Frequencies -- 1353.5514 1376.3587 1755.1913 Red. masses -- 1.9366 2.4296 9.2174 Frc consts -- 2.0904 2.7117 16.7304 IR Inten -- 16.7757 1.5666 4.8041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.01 -0.14 0.04 0.02 0.39 0.18 -0.02 2 6 0.08 0.06 0.01 -0.14 -0.04 -0.02 0.39 -0.18 0.02 3 6 0.02 -0.04 0.00 0.02 0.20 0.02 -0.31 0.30 0.00 4 6 -0.02 -0.04 0.00 0.02 -0.20 -0.02 -0.31 -0.30 0.00 5 1 0.04 0.03 0.01 0.52 -0.01 -0.06 0.00 0.18 0.03 6 1 -0.04 0.03 0.01 0.52 0.01 0.06 0.00 -0.18 -0.03 7 1 -0.13 0.26 0.02 0.23 -0.29 -0.02 -0.22 0.04 -0.02 8 1 0.13 0.26 0.02 0.23 0.29 0.02 -0.22 -0.04 0.02 9 6 0.14 -0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 10 1 -0.20 0.45 -0.09 0.08 -0.10 0.00 -0.10 0.14 0.06 11 1 -0.14 0.31 -0.01 0.06 -0.07 0.01 -0.06 0.05 -0.04 12 6 -0.14 -0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 13 1 0.20 0.45 -0.09 0.08 0.10 0.00 -0.10 -0.14 -0.06 14 1 0.14 0.31 -0.01 0.06 0.07 -0.01 -0.06 -0.05 0.04 28 29 30 A A A Frequencies -- 1776.7288 2657.3800 2675.8279 Red. masses -- 9.0381 1.0776 1.0881 Frc consts -- 16.8101 4.4833 4.5902 IR Inten -- 3.3346 1.7881 78.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.36 -0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.36 -0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.19 0.04 0.00 -0.02 0.00 0.00 0.03 0.00 6 1 0.05 0.19 0.04 0.00 0.02 0.00 0.00 0.03 0.00 7 1 0.06 0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.00 0.00 -0.02 -0.01 -0.05 0.02 0.01 0.06 10 1 -0.08 0.09 0.07 0.32 0.21 0.20 -0.36 -0.23 -0.22 11 1 -0.05 0.05 -0.03 -0.15 -0.06 0.53 0.15 0.07 -0.49 12 6 0.05 0.00 0.00 -0.02 0.01 0.05 -0.02 0.01 0.06 13 1 0.08 0.09 0.07 0.32 -0.21 -0.20 0.36 -0.23 -0.22 14 1 0.05 0.05 -0.03 -0.15 0.06 -0.53 -0.15 0.07 -0.49 31 32 33 A A A Frequencies -- 2737.0115 2738.0133 2748.4222 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6435 4.6192 4.7586 IR Inten -- 16.6582 55.0622 79.9737 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 2 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 5 1 0.00 0.06 0.00 0.00 -0.08 -0.01 0.02 0.57 0.06 6 1 0.00 0.06 0.00 0.00 0.08 0.01 -0.02 0.57 0.06 7 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.37 -0.18 -0.06 8 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.37 -0.18 -0.06 9 6 0.03 0.03 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 10 1 -0.37 -0.24 -0.27 0.39 0.25 0.28 0.04 0.02 0.03 11 1 -0.11 -0.04 0.46 0.10 0.04 -0.42 0.00 0.00 -0.01 12 6 -0.03 0.03 -0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 13 1 0.37 -0.24 -0.27 0.39 -0.25 -0.28 -0.04 0.02 0.03 14 1 0.11 -0.04 0.46 0.10 -0.04 0.42 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 2751.9872 2759.9972 2769.2003 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8857 IR Inten -- 69.9458 93.0362 68.1722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 2 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 3 6 -0.03 0.00 0.00 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 4 6 -0.03 0.00 0.00 0.04 -0.02 -0.01 -0.05 0.02 0.01 5 1 0.02 0.61 0.06 0.02 0.41 0.04 -0.01 -0.34 -0.04 6 1 0.02 -0.61 -0.06 -0.02 0.41 0.04 -0.01 0.34 0.04 7 1 0.31 0.15 0.05 0.51 0.25 0.08 0.54 0.27 0.08 8 1 0.31 -0.15 -0.05 -0.51 0.25 0.08 0.54 -0.27 -0.08 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.02 0.03 0.02 0.02 0.02 -0.04 -0.03 -0.03 11 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.02 -0.03 -0.02 0.02 0.02 -0.04 0.03 0.03 14 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 355.04477 360.29159 681.94997 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00137 Z 0.00000 -0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24395 0.24040 0.12701 Rotational constants (GHZ): 5.08314 5.00911 2.64644 Zero-point vibrational energy 300520.0 (Joules/Mol) 71.82600 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.52 385.98 629.95 710.62 792.08 (Kelvin) 1023.93 1143.65 1186.50 1291.40 1365.89 1370.75 1406.61 1487.89 1503.86 1548.21 1628.91 1650.23 1689.16 1730.24 1741.83 1816.39 1821.92 1872.74 1887.02 1947.46 1980.27 2525.33 2556.31 3823.37 3849.91 3937.94 3939.39 3954.36 3959.49 3971.02 3984.26 Zero-point correction= 0.114462 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085832 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.282 73.564 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.320 8.538 Vibration 1 0.609 1.932 3.091 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.833 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331301D-39 -39.479778 -90.905547 Total V=0 0.147564D+14 13.168980 30.322697 Vib (Bot) 0.111284D-51 -51.953569 -119.627513 Vib (Bot) 1 0.169426D+01 0.228981 0.527247 Vib (Bot) 2 0.721028D+00 -0.142048 -0.327077 Vib (Bot) 3 0.395511D+00 -0.402842 -0.927577 Vib (Bot) 4 0.334556D+00 -0.475531 -1.094950 Vib (Bot) 5 0.284916D+00 -0.545283 -1.255561 Vib (V=0) 0.495666D+01 0.695189 1.600732 Vib (V=0) 1 0.226650D+01 0.355356 0.818237 Vib (V=0) 2 0.137743D+01 0.139069 0.320219 Vib (V=0) 3 0.113752D+01 0.055958 0.128848 Vib (V=0) 4 0.110160D+01 0.042026 0.096768 Vib (V=0) 5 0.107548D+01 0.031602 0.072767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105728D+06 5.024191 11.568628 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057282 0.000016453 0.000014719 2 6 -0.000042910 0.000041476 -0.000014827 3 6 -0.000000799 -0.000011559 0.000002922 4 6 0.000009613 0.000006478 -0.000002898 5 1 -0.000000894 -0.000001084 -0.000000519 6 1 0.000000482 0.000001304 0.000000529 7 1 0.000000411 0.000000426 0.000000829 8 1 -0.000000185 -0.000000568 -0.000000833 9 6 0.000095558 0.000030923 -0.000003397 10 1 -0.000008848 0.000011274 -0.000003078 11 1 0.000003541 0.000008415 0.000011831 12 6 0.000020989 -0.000098289 0.000003504 13 1 -0.000014174 0.000002030 0.000003052 14 1 -0.000005504 -0.000007279 -0.000011836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098289 RMS 0.000026245 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068080 RMS 0.000013385 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 --- 0.00097 0.00605 0.00996 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03562 Eigenvalues --- 0.03941 0.07336 0.07926 0.07928 0.09532 Eigenvalues --- 0.10344 0.10565 0.10713 0.10907 0.14474 Eigenvalues --- 0.14635 0.15896 0.24751 0.25234 0.25328 Eigenvalues --- 0.25400 0.26480 0.27524 0.27750 0.28135 Eigenvalues --- 0.34102 0.37332 0.39323 0.42061 0.67507 Eigenvalues --- 0.72973 Angle between quadratic step and forces= 76.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021461 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53657 -0.00001 0.00000 -0.00003 -0.00003 2.53654 R2 2.05389 0.00000 0.00000 0.00000 0.00000 2.05388 R3 2.83782 0.00006 0.00000 0.00019 0.00019 2.83801 R4 2.53657 -0.00001 0.00000 -0.00003 -0.00003 2.53654 R5 2.05389 0.00000 0.00000 0.00000 0.00000 2.05388 R6 2.83782 0.00006 0.00000 0.00019 0.00019 2.83801 R7 2.76794 -0.00002 0.00000 -0.00005 -0.00005 2.76790 R8 2.05447 0.00000 0.00000 0.00001 0.00001 2.05447 R9 2.05447 0.00000 0.00000 0.00001 0.00001 2.05447 R10 2.09253 -0.00001 0.00000 -0.00004 -0.00004 2.09249 R11 2.10153 -0.00001 0.00000 -0.00005 -0.00005 2.10148 R12 2.91156 -0.00007 0.00000 -0.00022 -0.00022 2.91133 R13 2.09253 -0.00001 0.00000 -0.00004 -0.00004 2.09249 R14 2.10153 -0.00001 0.00000 -0.00005 -0.00005 2.10148 A1 2.13622 0.00000 0.00000 0.00003 0.00003 2.13625 A2 2.12764 0.00000 0.00000 0.00004 0.00004 2.12768 A3 2.01888 0.00000 0.00000 -0.00007 -0.00007 2.01882 A4 2.13622 0.00000 0.00000 0.00003 0.00003 2.13625 A5 2.12764 0.00000 0.00000 0.00004 0.00004 2.12768 A6 2.01888 0.00000 0.00000 -0.00007 -0.00007 2.01882 A7 2.10499 0.00000 0.00000 0.00001 0.00001 2.10500 A8 2.13633 0.00000 0.00000 -0.00002 -0.00002 2.13631 A9 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A10 2.10499 0.00000 0.00000 0.00001 0.00001 2.10500 A11 2.13633 0.00000 0.00000 -0.00002 -0.00002 2.13631 A12 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A13 1.92591 0.00000 0.00000 -0.00014 -0.00014 1.92577 A14 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A15 1.97856 0.00000 0.00000 0.00005 0.00005 1.97862 A16 1.84827 0.00000 0.00000 0.00005 0.00005 1.84832 A17 1.90960 0.00000 0.00000 0.00005 0.00005 1.90965 A18 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A19 1.97856 0.00000 0.00000 0.00005 0.00005 1.97862 A20 1.92591 0.00000 0.00000 -0.00014 -0.00014 1.92577 A21 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A22 1.90960 0.00000 0.00000 0.00005 0.00005 1.90965 A23 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A24 1.84827 0.00000 0.00000 0.00005 0.00005 1.84832 D1 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D2 0.00859 0.00000 0.00000 -0.00001 -0.00001 0.00858 D3 -0.02730 0.00000 0.00000 -0.00002 -0.00002 -0.02732 D4 3.11688 0.00000 0.00000 -0.00003 -0.00003 3.11686 D5 2.55772 0.00000 0.00000 -0.00025 -0.00025 2.55746 D6 -1.71297 0.00001 0.00000 -0.00027 -0.00027 -1.71324 D7 0.40895 0.00000 0.00000 -0.00025 -0.00025 0.40870 D8 -0.61507 0.00000 0.00000 -0.00027 -0.00027 -0.61534 D9 1.39743 0.00000 0.00000 -0.00029 -0.00029 1.39714 D10 -2.76384 0.00000 0.00000 -0.00026 -0.00026 -2.76410 D11 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D12 0.00859 0.00000 0.00000 -0.00001 -0.00001 0.00858 D13 -0.02730 0.00000 0.00000 -0.00002 -0.00002 -0.02732 D14 3.11688 0.00000 0.00000 -0.00003 -0.00003 3.11686 D15 0.40895 0.00000 0.00000 -0.00025 -0.00025 0.40870 D16 2.55771 0.00000 0.00000 -0.00025 -0.00025 2.55746 D17 -1.71297 0.00001 0.00000 -0.00027 -0.00027 -1.71324 D18 -2.76384 0.00000 0.00000 -0.00026 -0.00026 -2.76410 D19 -0.61507 0.00000 0.00000 -0.00027 -0.00027 -0.61534 D20 1.39743 0.00000 0.00000 -0.00029 -0.00029 1.39714 D21 -0.18615 0.00000 0.00000 0.00019 0.00019 -0.18596 D22 2.95298 0.00000 0.00000 0.00020 0.00020 2.95318 D23 2.95298 0.00000 0.00000 0.00020 0.00020 2.95318 D24 -0.19106 0.00000 0.00000 0.00021 0.00021 -0.19086 D25 -0.57022 0.00000 0.00000 0.00039 0.00039 -0.56983 D26 -2.72794 0.00000 0.00000 0.00050 0.00050 -2.72744 D27 1.53612 0.00000 0.00000 0.00041 0.00041 1.53653 D28 -2.72794 0.00000 0.00000 0.00050 0.00050 -2.72744 D29 1.39752 0.00000 0.00000 0.00062 0.00062 1.39813 D30 -0.62160 0.00000 0.00000 0.00053 0.00053 -0.62108 D31 1.53612 0.00000 0.00000 0.00041 0.00041 1.53653 D32 -0.62160 0.00000 0.00000 0.00053 0.00053 -0.62108 D33 -2.64072 0.00000 0.00000 0.00043 0.00043 -2.64029 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.393451D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3423 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5017 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5017 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4647 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1121 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5407 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1121 -DE/DX = 0.0 ! ! A1 A(4,1,5) 122.3964 -DE/DX = 0.0 ! ! A2 A(4,1,9) 121.9047 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.6736 -DE/DX = 0.0 ! ! A4 A(3,2,6) 122.3964 -DE/DX = 0.0 ! ! A5 A(3,2,12) 121.9047 -DE/DX = 0.0 ! ! A6 A(6,2,12) 115.6736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6068 -DE/DX = 0.0 ! ! A8 A(2,3,7) 122.4029 -DE/DX = 0.0 ! ! A9 A(4,3,7) 116.9902 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6068 -DE/DX = 0.0 ! ! A11 A(1,4,8) 122.4029 -DE/DX = 0.0 ! ! A12 A(3,4,8) 116.9902 -DE/DX = 0.0 ! ! A13 A(1,9,10) 110.3466 -DE/DX = 0.0 ! ! A14 A(1,9,11) 107.9772 -DE/DX = 0.0 ! ! A15 A(1,9,12) 113.3633 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.8981 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4119 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5632 -DE/DX = 0.0 ! ! A19 A(2,12,9) 113.3633 -DE/DX = 0.0 ! ! A20 A(2,12,13) 110.3466 -DE/DX = 0.0 ! ! A21 A(2,12,14) 107.9772 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.4119 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5632 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.8981 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.6564 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.4921 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -1.5643 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 178.5842 -DE/DX = 0.0 ! ! D5 D(4,1,9,10) 146.5463 -DE/DX = 0.0 ! ! D6 D(4,1,9,11) -98.146 -DE/DX = 0.0 ! ! D7 D(4,1,9,12) 23.4309 -DE/DX = 0.0 ! ! D8 D(5,1,9,10) -35.2411 -DE/DX = 0.0 ! ! D9 D(5,1,9,11) 80.0666 -DE/DX = 0.0 ! ! D10 D(5,1,9,12) -158.3565 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -179.6564 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.4921 -DE/DX = 0.0 ! ! D13 D(12,2,3,4) -1.5643 -DE/DX = 0.0 ! ! D14 D(12,2,3,7) 178.5842 -DE/DX = 0.0 ! ! D15 D(3,2,12,9) 23.4309 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 146.5463 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -98.146 -DE/DX = 0.0 ! ! D18 D(6,2,12,9) -158.3564 -DE/DX = 0.0 ! ! D19 D(6,2,12,13) -35.2411 -DE/DX = 0.0 ! ! D20 D(6,2,12,14) 80.0666 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -10.6658 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 169.1935 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 169.1935 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -10.9472 -DE/DX = 0.0 ! ! D25 D(1,9,12,2) -32.6712 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) -156.2996 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) 88.0133 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) -156.2996 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 80.0719 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.6152 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) 88.0133 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -35.6152 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -151.3023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RPM6|ZDO|C6H8|SMW415|09-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.9786015592,1.0530475162,0.1116710257|C,-1.562 9613595,3.5044662554,-0.1128976677|C,-2.905042068,3.4805661446,-0.1141 482818|C,-3.6288123111,2.227347026,0.1117759225|H,-3.4872201785,0.1057 870501,0.2707135045|H,-0.9966791463,4.4184303659,-0.2719070331|H,-3.50 34478667,4.3725734196,-0.2820336155|H,-4.7006523623,2.2997819224,0.278 7009963|C,-1.5027988989,0.9630171382,-0.1510664482|H,-1.0569400072,0.1 366792525,0.4359007336|H,-1.3604561005,0.6891316508,-1.2194551282|C,-0 .7474572119,2.2714384376,0.1511570993|H,0.1916107125,2.2980846433,-0.4 350137384|H,-0.4400139824,2.2856060376,1.2198044211||Version=EM64W-G09 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 17:49:59 2018.