Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3856. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_HF_optfreq. chk Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- Cyclohexadiene - HF Optimisation and Frequency ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.01686 2.4199 0. C 1.3783 2.4199 0. C 2.07583 3.62765 0. C 1.37818 4.83616 -0.0012 C -0.01664 4.83608 -0.00168 C -0.71425 3.62787 -0.00068 H -0.56662 1.46758 0.00045 H 1.9278 1.46739 0.00132 H 2.70746 3.62802 0.86368 H 1.69407 5.38449 0.86161 H -0.56677 5.78836 -0.00263 H -1.81385 3.62806 -0.00086 H 2.70895 3.62716 -0.8626 H 1.69466 5.38312 -0.86466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.07 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.0998 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A9 A(2,3,13) 107.1891 estimate D2E/DX2 ! ! A10 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A11 A(4,3,13) 107.1891 estimate D2E/DX2 ! ! A12 A(9,3,13) 107.544 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A14 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A15 A(3,4,14) 107.1891 estimate D2E/DX2 ! ! A16 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A17 A(5,4,14) 107.1891 estimate D2E/DX2 ! ! A18 A(10,4,14) 107.5441 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A21 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 122.3369 estimate D2E/DX2 ! ! D11 D(1,2,3,13) -122.4506 estimate D2E/DX2 ! ! D12 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -57.584 estimate D2E/DX2 ! ! D14 D(8,2,3,13) 57.6285 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D17 D(2,3,4,14) -122.3596 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -122.3596 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 0.0341 estimate D2E/DX2 ! ! D20 D(9,3,4,14) 115.2467 estimate D2E/DX2 ! ! D21 D(13,3,4,5) 122.4278 estimate D2E/DX2 ! ! D22 D(13,3,4,10) -115.1785 estimate D2E/DX2 ! ! D23 D(13,3,4,14) 0.0342 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D25 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -122.3806 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 57.6068 estimate D2E/DX2 ! ! D28 D(14,4,5,6) 122.4068 estimate D2E/DX2 ! ! D29 D(14,4,5,11) -57.6058 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -0.016863 2.419899 0.000000 2 6 0 1.378297 2.419899 0.000000 3 6 0 2.075835 3.627650 0.000000 4 6 0 1.378181 4.836159 -0.001199 5 6 0 -0.016644 4.836081 -0.001678 6 6 0 -0.714245 3.627875 -0.000682 7 1 0 -0.566622 1.467582 0.000450 8 1 0 1.927805 1.467386 0.001315 9 1 0 2.707462 3.628015 0.863682 10 1 0 1.694067 5.384493 0.861613 11 1 0 -0.566766 5.788362 -0.002631 12 1 0 -1.813849 3.628058 -0.000862 13 1 0 2.708946 3.627159 -0.862595 14 1 0 1.694660 5.383123 -0.864664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.102812 1.993031 1.070000 1.993645 3.103068 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.103479 1.993031 1.070000 1.993645 3.103468 14 H 3.529540 3.102970 1.993645 1.070000 1.993129 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.529194 4.016500 2.453541 0.000000 10 H 3.103100 4.603750 4.017272 2.027853 0.000000 11 H 2.165516 4.320781 4.989362 4.017234 2.453853 12 H 1.099604 2.494641 4.320704 4.603227 4.016766 13 H 3.530033 4.017209 2.453801 1.726278 2.662911 14 H 3.103254 4.603616 4.017122 2.663334 1.726278 11 12 13 14 11 H 0.000000 12 H 2.494420 0.000000 13 H 4.017540 4.604157 0.000000 14 H 2.453848 4.016969 2.027853 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269111 0.698210 -0.000030 2 6 0 0.060406 1.394991 -0.000382 3 6 0 -1.147094 0.697019 0.000211 4 6 0 -1.146240 -0.698408 -0.000042 5 6 0 0.062214 -1.394954 -0.000170 6 6 0 1.269996 -0.696618 0.000233 7 1 0 2.221011 1.248691 -0.000048 8 1 0 0.060048 2.494646 0.000188 9 1 0 -1.694405 1.012740 0.863734 10 1 0 -1.693677 -1.015113 0.863039 11 1 0 0.063220 -2.494715 -0.000378 12 1 0 2.222553 -1.245949 0.000330 13 1 0 -1.695434 1.013053 -0.862543 14 1 0 -1.693678 -1.014799 -0.863239 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4407744 5.3308802 2.7816560 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0040893573 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.25D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953833. 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(RHF) = -230.478255012 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.9986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17116 -11.17095 -11.16538 -11.16483 -11.14362 Alpha occ. eigenvalues -- -11.14319 -1.16603 -1.03175 -1.01874 -0.84237 Alpha occ. eigenvalues -- -0.82167 -0.69955 -0.66610 -0.63567 -0.61510 Alpha occ. eigenvalues -- -0.57165 -0.55791 -0.51328 -0.47278 -0.46236 Alpha occ. eigenvalues -- -0.42199 -0.26232 Alpha virt. eigenvalues -- 0.11554 0.24936 0.28827 0.29407 0.29640 Alpha virt. eigenvalues -- 0.32391 0.36262 0.37162 0.38821 0.44136 Alpha virt. eigenvalues -- 0.46901 0.47938 0.52652 0.52668 0.76480 Alpha virt. eigenvalues -- 0.81087 0.87626 0.91236 0.94563 1.01740 Alpha virt. eigenvalues -- 1.02835 1.06990 1.07531 1.09002 1.10281 Alpha virt. eigenvalues -- 1.10776 1.14486 1.18269 1.19675 1.26688 Alpha virt. eigenvalues -- 1.29763 1.32538 1.33605 1.35390 1.39998 Alpha virt. eigenvalues -- 1.41467 1.42347 1.45664 1.46276 1.58594 Alpha virt. eigenvalues -- 1.62694 1.69155 1.73662 1.86598 1.98830 Alpha virt. eigenvalues -- 2.24925 2.32740 3.07519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249468 0.579290 -0.113269 0.005067 -0.109898 0.310644 2 C 0.579290 5.303391 0.227761 -0.073885 -0.011742 -0.109907 3 C -0.113269 0.227761 5.653065 0.141108 -0.073874 0.005071 4 C 0.005067 -0.073885 0.141108 5.652954 0.227833 -0.113274 5 C -0.109898 -0.011742 -0.073874 0.227833 5.303355 0.579258 6 C 0.310644 -0.109907 0.005071 -0.113274 0.579258 5.249504 7 H 0.398038 -0.029039 0.002393 0.000037 0.002205 -0.035079 8 H -0.030692 0.403914 -0.042165 0.003276 -0.000170 0.002301 9 H 0.002413 -0.065976 0.410837 -0.065342 0.006597 -0.000311 10 H -0.000314 0.006601 -0.065341 0.410850 -0.065956 0.002420 11 H 0.002300 -0.000170 0.003274 -0.042148 0.403898 -0.030690 12 H -0.035071 0.002205 0.000037 0.002393 -0.029047 0.398037 13 H 0.002432 -0.065964 0.410839 -0.065345 0.006599 -0.000315 14 H -0.000312 0.006596 -0.065351 0.410813 -0.065953 0.002425 7 8 9 10 11 12 1 C 0.398038 -0.030692 0.002413 -0.000314 0.002300 -0.035071 2 C -0.029039 0.403914 -0.065976 0.006601 -0.000170 0.002205 3 C 0.002393 -0.042165 0.410837 -0.065341 0.003274 0.000037 4 C 0.000037 0.003276 -0.065342 0.410850 -0.042148 0.002393 5 C 0.002205 -0.000170 0.006597 -0.065956 0.403898 -0.029047 6 C -0.035079 0.002301 -0.000311 0.002420 -0.030690 0.398037 7 H 0.438994 -0.001372 -0.000058 0.000001 -0.000030 -0.001398 8 H -0.001372 0.443064 -0.001996 -0.000065 0.000002 -0.000030 9 H -0.000058 -0.001996 0.511566 -0.015229 -0.000065 0.000001 10 H 0.000001 -0.000065 -0.015229 0.511534 -0.001998 -0.000058 11 H -0.000030 0.000002 -0.000065 -0.001998 0.443080 -0.001372 12 H -0.001398 -0.000030 0.000001 -0.000058 -0.001372 0.438995 13 H -0.000058 -0.002002 -0.024608 0.004057 -0.000065 0.000001 14 H 0.000001 -0.000065 0.004066 -0.024608 -0.001996 -0.000058 13 14 1 C 0.002432 -0.000312 2 C -0.065964 0.006596 3 C 0.410839 -0.065351 4 C -0.065345 0.410813 5 C 0.006599 -0.065953 6 C -0.000315 0.002425 7 H -0.000058 0.000001 8 H -0.002002 -0.000065 9 H -0.024608 0.004066 10 H 0.004057 -0.024608 11 H -0.000065 -0.001996 12 H 0.000001 -0.000058 13 H 0.511562 -0.015228 14 H -0.015228 0.511594 Mulliken charges: 1 1 C -0.260097 2 C -0.173075 3 C -0.494387 4 C -0.494338 5 C -0.173105 6 C -0.260084 7 H 0.225363 8 H 0.225999 9 H 0.238104 10 H 0.238104 11 H 0.225979 12 H 0.225364 13 H 0.238095 14 H 0.238077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034733 2 C 0.052924 3 C -0.018189 4 C -0.018157 5 C 0.052874 6 C -0.034719 Electronic spatial extent (au): = 489.7450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7601 Y= -0.0003 Z= 0.0008 Tot= 0.7601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0262 YY= -34.9474 ZZ= -40.1873 XY= -0.0003 XZ= 0.0003 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6941 YY= 1.7729 ZZ= -3.4670 XY= -0.0003 XZ= 0.0003 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7880 YYY= -0.0002 ZZZ= 0.0031 XYY= -0.0304 XXY= 0.0036 XXZ= 0.0009 XZZ= -5.5267 YZZ= -0.0028 YYZ= 0.0022 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -297.4581 YYYY= -276.1436 ZZZZ= -54.0156 XXXY= 0.0047 XXXZ= 0.0046 YYYX= -0.0139 YYYZ= 0.0131 ZZZX= -0.0016 ZZZY= 0.0043 XXYY= -100.1952 XXZZ= -61.5756 YYZZ= -65.2606 XXYZ= -0.0036 YYXZ= 0.0006 ZZXY= 0.0030 N-N= 2.250040893573D+02 E-N=-9.863319258322D+02 KE= 2.308040426381D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.087542224 -0.068706669 0.000029112 2 6 -0.121547725 -0.087229340 0.000127124 3 6 0.095662648 -0.037958717 0.000070607 4 6 0.014874982 0.101841754 -0.000117807 5 6 -0.136219396 -0.061578065 0.000064517 6 6 -0.015739213 0.110175040 -0.000137478 7 1 0.010156533 0.016398654 -0.000003544 8 1 -0.009570085 0.016657741 -0.000072048 9 1 0.018658129 -0.005842359 0.005992267 10 1 0.004275375 0.019087963 0.005949077 11 1 0.009675916 -0.016677589 0.000023072 12 1 0.019274660 0.000582239 0.000003312 13 1 0.018678666 -0.005830607 -0.005943631 14 1 0.004277284 0.019079954 -0.005984579 ------------------------------------------------------------------- Cartesian Forces: Max 0.136219396 RMS 0.047269110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136129130 RMS 0.028004418 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.04370 0.04617 0.06578 Eigenvalues --- 0.06791 0.11021 0.11025 0.11065 0.13262 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22024 0.22121 0.33709 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42158 0.42210 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.04635125D-01 EMin= 2.15138221D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.05384751 RMS(Int)= 0.00088980 Iteration 2 RMS(Cart)= 0.00109572 RMS(Int)= 0.00028195 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00028195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.06617 0.00000 -0.08161 -0.08183 2.55465 R2 2.63584 0.06306 0.00000 0.06743 0.06701 2.70285 R3 2.07796 -0.01928 0.00000 -0.02931 -0.02931 2.04865 R4 2.63562 0.09159 0.00000 0.11148 0.11167 2.74729 R5 2.07805 -0.01921 0.00000 -0.02921 -0.02921 2.04884 R6 2.63697 0.13613 0.00000 0.16782 0.16824 2.80521 R7 2.02201 0.01585 0.00000 0.02232 0.02232 2.04433 R8 2.02201 0.01585 0.00000 0.02232 0.02232 2.04433 R9 2.63584 0.09149 0.00000 0.11138 0.11157 2.74741 R10 2.02201 0.01584 0.00000 0.02231 0.02231 2.04432 R11 2.02201 0.01585 0.00000 0.02232 0.02232 2.04433 R12 2.63643 -0.06615 0.00000 -0.08158 -0.08180 2.55463 R13 2.07825 -0.01928 0.00000 -0.02932 -0.02932 2.04892 R14 2.07795 -0.01927 0.00000 -0.02930 -0.02930 2.04865 A1 2.09437 0.01805 0.00000 0.01772 0.01696 2.11133 A2 2.09435 -0.00964 0.00000 -0.01044 -0.01006 2.08429 A3 2.09447 -0.00840 0.00000 -0.00729 -0.00691 2.08756 A4 2.09455 0.01443 0.00000 0.02880 0.02866 2.12321 A5 2.09406 -0.00718 0.00000 -0.01431 -0.01424 2.07982 A6 2.09458 -0.00725 0.00000 -0.01449 -0.01442 2.08016 A7 2.09429 -0.03249 0.00000 -0.04653 -0.04563 2.04866 A8 1.87080 0.00680 0.00000 0.00499 0.00521 1.87601 A9 1.87080 0.00682 0.00000 0.00507 0.00528 1.87608 A10 1.87080 0.01529 0.00000 0.03218 0.03188 1.90269 A11 1.87080 0.01528 0.00000 0.03215 0.03185 1.90265 A12 1.87700 -0.01110 0.00000 -0.02905 -0.02947 1.84753 A13 2.09429 -0.03249 0.00000 -0.04654 -0.04564 2.04865 A14 1.87080 0.01528 0.00000 0.03215 0.03186 1.90266 A15 1.87080 0.01530 0.00000 0.03220 0.03190 1.90270 A16 1.87080 0.00681 0.00000 0.00503 0.00524 1.87605 A17 1.87080 0.00680 0.00000 0.00502 0.00524 1.87604 A18 1.87700 -0.01110 0.00000 -0.02905 -0.02947 1.84753 A19 2.09448 0.01446 0.00000 0.02883 0.02869 2.12317 A20 2.09459 -0.00726 0.00000 -0.01451 -0.01444 2.08015 A21 2.09411 -0.00719 0.00000 -0.01432 -0.01425 2.07986 A22 2.09440 0.01805 0.00000 0.01772 0.01696 2.11135 A23 2.09453 -0.00842 0.00000 -0.00731 -0.00693 2.08760 A24 2.09426 -0.00963 0.00000 -0.01040 -0.01002 2.08423 D1 0.00056 0.00001 0.00000 -0.00003 -0.00003 0.00054 D2 3.14078 0.00003 0.00000 0.00013 0.00012 3.14090 D3 -3.14112 0.00000 0.00000 -0.00004 -0.00005 -3.14117 D4 -0.00091 0.00003 0.00000 0.00011 0.00011 -0.00080 D5 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D6 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D7 -3.14124 0.00001 0.00000 -0.00001 -0.00001 -3.14125 D8 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00006 D9 -0.00099 0.00002 0.00000 0.00007 0.00007 -0.00092 D10 2.13518 0.00310 0.00000 0.01438 0.01453 2.14971 D11 -2.13717 -0.00308 0.00000 -0.01426 -0.01441 -2.15157 D12 -3.14120 -0.00001 0.00000 -0.00008 -0.00008 -3.14129 D13 -1.00503 0.00307 0.00000 0.01423 0.01437 -0.99066 D14 1.00581 -0.00310 0.00000 -0.01441 -0.01456 0.99125 D15 0.00060 -0.00001 0.00000 -0.00002 -0.00002 0.00058 D16 2.13677 -0.00106 0.00000 0.00105 0.00082 2.13759 D17 -2.13558 0.00103 0.00000 -0.00111 -0.00088 -2.13646 D18 -2.13558 0.00105 0.00000 -0.00107 -0.00084 -2.13642 D19 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D20 2.01143 0.00209 0.00000 -0.00217 -0.00170 2.00973 D21 2.13677 -0.00104 0.00000 0.00111 0.00088 2.13765 D22 -2.01024 -0.00209 0.00000 0.00218 0.00171 -2.00853 D23 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D24 0.00023 -0.00003 0.00000 -0.00009 -0.00009 0.00014 D25 -3.14158 -0.00001 0.00000 -0.00003 -0.00003 3.14157 D26 -2.13594 -0.00310 0.00000 -0.01438 -0.01453 -2.15047 D27 1.00543 -0.00309 0.00000 -0.01432 -0.01447 0.99096 D28 2.13640 0.00307 0.00000 0.01426 0.01441 2.15081 D29 -1.00541 0.00309 0.00000 0.01432 0.01446 -0.99095 D30 -0.00066 0.00001 0.00000 0.00009 0.00009 -0.00057 D31 3.14138 0.00001 0.00000 0.00005 0.00005 3.14143 D32 3.14116 0.00000 0.00000 0.00003 0.00003 3.14119 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.136129 0.000450 NO RMS Force 0.028004 0.000300 NO Maximum Displacement 0.167747 0.001800 NO RMS Displacement 0.053575 0.001200 NO Predicted change in Energy=-5.144506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005697 2.405876 0.000016 2 6 0 1.345968 2.382934 0.000075 3 6 0 2.129731 3.607378 0.000055 4 6 0 1.387568 4.892992 -0.001248 5 6 0 -0.064782 4.826576 -0.001657 6 6 0 -0.720799 3.644566 -0.000724 7 1 0 -0.554180 1.470761 0.000437 8 1 0 1.858182 1.427359 0.001299 9 1 0 2.780407 3.576874 0.863773 10 1 0 1.686248 5.473261 0.861529 11 1 0 -0.636166 5.748045 -0.002584 12 1 0 -1.804873 3.637237 -0.000919 13 1 0 2.781864 3.576001 -0.862530 14 1 0 1.686790 5.471879 -0.864772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351860 0.000000 3 C 2.450237 1.453805 0.000000 4 C 2.850778 2.510403 1.484456 0.000000 5 C 2.421422 2.821632 2.510444 1.453868 0.000000 6 C 1.430289 2.421414 2.850773 2.450261 1.351853 7 H 1.084100 2.107753 3.430527 3.934724 3.391314 8 H 2.105123 1.084199 2.196867 3.497441 3.905442 9 H 3.143197 2.056473 1.081813 2.102482 3.225806 10 H 3.607455 3.226146 2.102459 1.081807 2.056549 11 H 3.401116 3.905488 3.497520 2.196957 1.084244 12 H 2.180203 3.391324 3.934717 3.430540 2.107711 13 H 3.143832 2.056525 1.081811 2.102458 3.226210 14 H 3.607318 3.225787 2.102495 1.081812 2.056547 6 7 8 9 10 6 C 0.000000 7 H 2.180182 0.000000 8 H 3.401052 2.412753 0.000000 9 H 3.606991 4.037392 2.492944 0.000000 10 H 3.143482 4.667012 4.139913 2.189400 0.000000 11 H 2.105181 4.278070 4.988999 4.139750 2.493151 12 H 1.084099 2.501570 4.278030 4.666490 4.037663 13 H 3.607778 4.038061 2.493201 1.726304 2.787893 14 H 3.143586 4.666849 4.139758 2.788353 1.726302 11 12 13 14 11 H 0.000000 12 H 2.412755 0.000000 13 H 4.140074 4.667363 0.000000 14 H 2.493143 4.037804 2.189416 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264946 0.715666 -0.000030 2 6 0 0.105530 1.410849 -0.000350 3 6 0 -1.185152 0.741753 0.000206 4 6 0 -1.184564 -0.742702 -0.000070 5 6 0 0.106714 -1.410783 -0.000129 6 6 0 1.265536 -0.714623 0.000220 7 1 0 2.207264 1.251679 -0.000062 8 1 0 0.139242 2.494523 0.000121 9 1 0 -1.733483 1.093862 0.863729 10 1 0 -1.733129 -1.095539 0.863000 11 1 0 0.141298 -2.494475 -0.000309 12 1 0 2.208276 -1.249891 0.000313 13 1 0 -1.734461 1.094151 -0.862574 14 1 0 -1.733060 -1.095265 -0.863302 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2210760 5.1937844 2.6868480 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.5861140442 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.67D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000006 0.000108 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953437. 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(RHF) = -230.526830971 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0004 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 0.043499693 -0.034497215 0.000008962 2 6 -0.061624376 -0.034883927 0.000102435 3 6 0.043560025 -0.012890423 0.000014063 4 6 0.010578485 0.044169997 -0.000058957 5 6 -0.060984018 -0.035891133 0.000051716 6 6 -0.008131534 0.054927762 -0.000089188 7 1 0.002809535 0.008048762 0.000001818 8 1 -0.001216844 0.008375993 -0.000054391 9 1 0.005768042 -0.000487689 0.001948477 10 1 0.002463100 0.005245678 0.001936637 11 1 0.006660631 -0.005271590 0.000013045 12 1 0.008372858 -0.001599189 0.000003791 13 1 0.005777633 -0.000484697 -0.001932404 14 1 0.002466771 0.005237673 -0.001946005 ------------------------------------------------------------------- Cartesian Forces: Max 0.061624376 RMS 0.022228319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047806193 RMS 0.011586229 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= -4.86D-02 DEPred=-5.14D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0807D-01 Trust test= 9.44D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04487 0.04709 0.06546 Eigenvalues --- 0.06835 0.10764 0.10795 0.11004 0.13026 Eigenvalues --- 0.15942 0.16000 0.16000 0.16001 0.22000 Eigenvalues --- 0.22004 0.22017 0.33712 0.33721 0.33726 Eigenvalues --- 0.33814 0.37230 0.37230 0.37230 0.37384 Eigenvalues --- 0.42249 0.43630 0.44186 0.46461 0.46474 Eigenvalues --- 0.50793 RFO step: Lambda=-2.93006539D-03 EMin= 2.15147809D-02 Quartic linear search produced a step of 0.85610. Iteration 1 RMS(Cart)= 0.03747799 RMS(Int)= 0.00084005 Iteration 2 RMS(Cart)= 0.00082489 RMS(Int)= 0.00050091 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00050091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55465 -0.03165 -0.07005 -0.02135 -0.09187 2.46277 R2 2.70285 0.02935 0.05737 0.01703 0.07347 2.77633 R3 2.04865 -0.00836 -0.02509 -0.00531 -0.03040 2.01826 R4 2.74729 0.04002 0.09560 0.01452 0.11051 2.85780 R5 2.04884 -0.00796 -0.02501 -0.00323 -0.02824 2.02060 R6 2.80521 0.04781 0.14403 -0.02477 0.12018 2.92539 R7 2.04433 0.00504 0.01911 -0.00549 0.01363 2.05796 R8 2.04433 0.00504 0.01911 -0.00549 0.01362 2.05795 R9 2.74741 0.03997 0.09552 0.01453 0.11044 2.85785 R10 2.04432 0.00504 0.01910 -0.00547 0.01363 2.05795 R11 2.04433 0.00504 0.01911 -0.00549 0.01362 2.05795 R12 2.55463 -0.03164 -0.07003 -0.02135 -0.09185 2.46278 R13 2.04892 -0.00799 -0.02510 -0.00327 -0.02837 2.02055 R14 2.04865 -0.00836 -0.02508 -0.00530 -0.03039 2.01826 A1 2.11133 0.00563 0.01452 -0.01008 0.00287 2.11421 A2 2.08429 -0.00113 -0.00861 0.02670 0.01887 2.10316 A3 2.08756 -0.00450 -0.00591 -0.01662 -0.02175 2.06582 A4 2.12321 0.00731 0.02454 0.01784 0.04210 2.16530 A5 2.07982 -0.00070 -0.01219 0.02461 0.01255 2.09237 A6 2.08016 -0.00661 -0.01235 -0.04244 -0.05465 2.02551 A7 2.04866 -0.01295 -0.03906 -0.00775 -0.04497 2.00369 A8 1.87601 0.00422 0.00446 0.02046 0.02478 1.90079 A9 1.87608 0.00423 0.00452 0.02057 0.02494 1.90102 A10 1.90269 0.00440 0.02729 -0.01812 0.00890 1.91159 A11 1.90265 0.00439 0.02727 -0.01808 0.00892 1.91158 A12 1.84753 -0.00368 -0.02523 0.00502 -0.02071 1.82682 A13 2.04865 -0.01294 -0.03908 -0.00773 -0.04496 2.00368 A14 1.90266 0.00439 0.02727 -0.01813 0.00887 1.91153 A15 1.90270 0.00440 0.02731 -0.01810 0.00894 1.91164 A16 1.87605 0.00423 0.00449 0.02050 0.02484 1.90089 A17 1.87604 0.00422 0.00448 0.02053 0.02487 1.90091 A18 1.84753 -0.00368 -0.02523 0.00503 -0.02069 1.82684 A19 2.12317 0.00732 0.02456 0.01783 0.04212 2.16529 A20 2.08015 -0.00662 -0.01236 -0.04241 -0.05464 2.02551 A21 2.07986 -0.00071 -0.01220 0.02458 0.01251 2.09238 A22 2.11135 0.00563 0.01452 -0.01011 0.00284 2.11419 A23 2.08760 -0.00451 -0.00594 -0.01664 -0.02179 2.06581 A24 2.08423 -0.00112 -0.00858 0.02675 0.01895 2.10318 D1 0.00054 0.00000 -0.00003 -0.00040 -0.00044 0.00009 D2 3.14090 0.00002 0.00011 0.00102 0.00115 -3.14113 D3 -3.14117 0.00000 -0.00004 -0.00045 -0.00050 3.14152 D4 -0.00080 0.00002 0.00009 0.00098 0.00109 0.00029 D5 0.00023 0.00000 -0.00002 -0.00035 -0.00037 -0.00013 D6 3.14142 0.00000 0.00001 0.00017 0.00018 -3.14159 D7 -3.14125 0.00000 -0.00001 -0.00031 -0.00031 -3.14156 D8 -0.00006 0.00001 0.00003 0.00021 0.00023 0.00017 D9 -0.00092 0.00001 0.00006 0.00061 0.00066 -0.00026 D10 2.14971 0.00010 0.01244 -0.01222 0.00018 2.14989 D11 -2.15157 -0.00008 -0.01233 0.01331 0.00099 -2.15058 D12 -3.14129 -0.00001 -0.00007 -0.00086 -0.00092 3.14098 D13 -0.99066 0.00007 0.01230 -0.01369 -0.00140 -0.99206 D14 0.99125 -0.00010 -0.01246 0.01184 -0.00059 0.99066 D15 0.00058 -0.00001 -0.00002 -0.00014 -0.00015 0.00043 D16 2.13759 -0.00021 0.00070 0.00667 0.00728 2.14487 D17 -2.13646 0.00019 -0.00076 -0.00700 -0.00766 -2.14412 D18 -2.13642 0.00020 -0.00072 -0.00688 -0.00751 -2.14393 D19 0.00059 0.00000 0.00000 -0.00008 -0.00008 0.00051 D20 2.00973 0.00040 -0.00146 -0.01375 -0.01502 1.99471 D21 2.13765 -0.00020 0.00075 0.00678 0.00744 2.14509 D22 -2.00853 -0.00040 0.00147 0.01358 0.01487 -1.99366 D23 0.00061 0.00000 0.00001 -0.00008 -0.00007 0.00054 D24 0.00014 -0.00001 -0.00008 -0.00059 -0.00066 -0.00052 D25 3.14157 -0.00001 -0.00003 -0.00015 -0.00018 3.14139 D26 -2.15047 -0.00010 -0.01244 0.01221 -0.00019 -2.15067 D27 0.99096 -0.00009 -0.01239 0.01265 0.00028 0.99124 D28 2.15081 0.00008 0.01233 -0.01333 -0.00102 2.14979 D29 -0.99095 0.00009 0.01238 -0.01289 -0.00054 -0.99149 D30 -0.00057 0.00001 0.00008 0.00085 0.00093 0.00037 D31 3.14143 0.00001 0.00004 0.00034 0.00038 -3.14137 D32 3.14119 0.00001 0.00003 0.00042 0.00044 -3.14155 D33 0.00000 0.00000 -0.00001 -0.00009 -0.00011 -0.00010 Item Value Threshold Converged? Maximum Force 0.047806 0.000450 NO RMS Force 0.011586 0.000300 NO Maximum Displacement 0.107267 0.001800 NO RMS Displacement 0.037299 0.001200 NO Predicted change in Energy=-1.043068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003133 2.384929 0.000140 2 6 0 1.299853 2.359069 0.000600 3 6 0 2.171574 3.594828 0.000149 4 6 0 1.397613 4.935515 -0.001294 5 6 0 -0.108484 4.798593 -0.001434 6 6 0 -0.737675 3.657291 -0.000999 7 1 0 -0.563381 1.475656 0.000431 8 1 0 1.814108 1.421598 0.001005 9 1 0 2.835420 3.558702 0.862688 10 1 0 1.697923 5.530024 0.860295 11 1 0 -0.663140 5.712711 -0.002229 12 1 0 -1.805257 3.626800 -0.001335 13 1 0 2.836595 3.557537 -0.861431 14 1 0 1.698245 5.528485 -0.863835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.303243 0.000000 3 C 2.488616 1.512283 0.000000 4 C 2.909911 2.578301 1.548050 0.000000 5 C 2.415963 2.816859 2.578317 1.512309 0.000000 6 C 1.469169 2.415968 2.909920 2.488637 1.303247 7 H 1.068015 2.062053 3.459895 3.976950 3.353930 8 H 2.056787 1.069257 2.202433 3.538515 3.885932 9 H 3.190473 2.130793 1.089023 2.170108 3.309171 10 H 3.677646 3.309455 2.170064 1.089019 2.130886 11 H 3.392602 3.885906 3.538508 2.202440 1.069231 12 H 2.188584 3.353931 3.976960 3.459930 2.062071 13 H 3.190826 2.130962 1.089019 2.170098 3.309578 14 H 3.677375 3.309254 2.170146 1.089022 2.130903 6 7 8 9 10 6 C 0.000000 7 H 2.188586 0.000000 8 H 3.392628 2.378104 0.000000 9 H 3.677320 4.078531 2.520474 0.000000 10 H 3.190783 4.721310 4.198933 2.275965 0.000000 11 H 2.056772 4.238230 4.954838 4.198543 2.520306 12 H 1.068018 2.483884 4.238246 4.720917 4.078841 13 H 3.677731 4.078833 2.520221 1.724120 2.855104 14 H 3.190543 4.720946 4.198558 2.855537 1.724130 11 12 13 14 11 H 0.000000 12 H 2.378121 0.000000 13 H 4.198947 4.721373 0.000000 14 H 2.520406 4.078584 2.276067 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266537 0.734753 0.000003 2 6 0 0.150930 1.408444 0.000007 3 6 0 -1.221771 0.773864 0.000109 4 6 0 -1.221572 -0.774186 -0.000155 5 6 0 0.151320 -1.408415 0.000118 6 6 0 1.266748 -0.734416 -0.000017 7 1 0 2.206274 1.242248 -0.000140 8 1 0 0.174118 2.477450 -0.000403 9 1 0 -1.778635 1.137632 0.862401 10 1 0 -1.778793 -1.138333 0.861740 11 1 0 0.174796 -2.477388 0.000136 12 1 0 2.206636 -1.241636 -0.000015 13 1 0 -1.779159 1.137915 -0.861720 14 1 0 -1.778392 -1.138152 -0.862390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1237510 5.0321594 2.6175583 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.3999551970 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.89D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000012 0.000137 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953321. 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(RHF) = -230.538488426 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0009 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 -0.016956464 0.001642994 -0.000024280 2 6 0.020471671 -0.002791281 -0.000039405 3 6 0.009216151 -0.002789176 0.000026382 4 6 0.002178770 0.009373208 0.000017038 5 6 0.007836478 0.019103615 -0.000041962 6 6 -0.007051065 -0.015502455 0.000042483 7 1 -0.002759571 -0.002651648 0.000000920 8 1 0.003294832 -0.003093797 0.000025077 9 1 -0.003103632 -0.001255990 0.000059974 10 1 -0.002646805 -0.002054655 0.000059731 11 1 -0.001040826 0.004417431 -0.000001119 12 1 -0.003673894 -0.001061501 0.000001067 13 1 -0.003113667 -0.001273406 -0.000063613 14 1 -0.002651979 -0.002063339 -0.000062293 ------------------------------------------------------------------- Cartesian Forces: Max 0.020471671 RMS 0.006425742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021955389 RMS 0.004214347 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 1 2 3 DE= -1.17D-02 DEPred=-1.04D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 8.4853D-01 8.7568D-01 Trust test= 1.12D+00 RLast= 2.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04619 0.04810 0.06585 Eigenvalues --- 0.06912 0.10437 0.10492 0.10751 0.12786 Eigenvalues --- 0.15537 0.16000 0.16000 0.16001 0.21937 Eigenvalues --- 0.22000 0.22228 0.33674 0.33715 0.33726 Eigenvalues --- 0.34113 0.35189 0.37230 0.37230 0.37230 Eigenvalues --- 0.37597 0.42242 0.44413 0.46465 0.46878 Eigenvalues --- 0.55461 RFO step: Lambda=-2.21763247D-03 EMin= 2.15159983D-02 Quartic linear search produced a step of -0.11995. Iteration 1 RMS(Cart)= 0.01360261 RMS(Int)= 0.00005895 Iteration 2 RMS(Cart)= 0.00006168 RMS(Int)= 0.00003416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46277 0.02196 0.01102 0.02680 0.03785 2.50062 R2 2.77633 0.00438 -0.00881 0.02111 0.01236 2.78869 R3 2.01826 0.00371 0.00365 0.00457 0.00822 2.02648 R4 2.85780 0.00146 -0.01326 0.02120 0.00792 2.86572 R5 2.02060 0.00430 0.00339 0.00642 0.00981 2.03041 R6 2.92539 0.00972 -0.01441 0.03975 0.02528 2.95067 R7 2.05796 -0.00180 -0.00163 -0.00168 -0.00332 2.05464 R8 2.05795 -0.00181 -0.00163 -0.00169 -0.00333 2.05462 R9 2.85785 0.00145 -0.01325 0.02117 0.00789 2.86574 R10 2.05795 -0.00180 -0.00163 -0.00169 -0.00332 2.05463 R11 2.05795 -0.00181 -0.00163 -0.00169 -0.00333 2.05463 R12 2.46278 0.02195 0.01102 0.02679 0.03784 2.50062 R13 2.02055 0.00432 0.00340 0.00645 0.00986 2.03041 R14 2.01826 0.00370 0.00365 0.00457 0.00821 2.02648 A1 2.11421 0.00016 -0.00034 0.00423 0.00398 2.11818 A2 2.10316 0.00089 -0.00226 0.00582 0.00351 2.10667 A3 2.06582 -0.00105 0.00261 -0.01005 -0.00749 2.05833 A4 2.16530 -0.00340 -0.00505 -0.00600 -0.01104 2.15426 A5 2.09237 0.00312 -0.00151 0.01521 0.01370 2.10608 A6 2.02551 0.00029 0.00656 -0.00921 -0.00266 2.02285 A7 2.00369 0.00324 0.00539 0.00176 0.00705 2.01074 A8 1.90079 -0.00217 -0.00297 -0.01071 -0.01365 1.88713 A9 1.90102 -0.00220 -0.00299 -0.01090 -0.01386 1.88716 A10 1.91159 -0.00038 -0.00107 0.00395 0.00289 1.91448 A11 1.91158 -0.00037 -0.00107 0.00400 0.00294 1.91452 A12 1.82682 0.00174 0.00248 0.01285 0.01526 1.84208 A13 2.00368 0.00324 0.00539 0.00176 0.00705 2.01074 A14 1.91153 -0.00037 -0.00106 0.00401 0.00295 1.91448 A15 1.91164 -0.00038 -0.00107 0.00394 0.00288 1.91452 A16 1.90089 -0.00218 -0.00298 -0.01078 -0.01374 1.88715 A17 1.90091 -0.00219 -0.00298 -0.01082 -0.01378 1.88713 A18 1.82684 0.00174 0.00248 0.01284 0.01525 1.84208 A19 2.16529 -0.00340 -0.00505 -0.00599 -0.01103 2.15426 A20 2.02551 0.00028 0.00655 -0.00922 -0.00267 2.02284 A21 2.09238 0.00312 -0.00150 0.01521 0.01370 2.10608 A22 2.11419 0.00016 -0.00034 0.00424 0.00399 2.11819 A23 2.06581 -0.00105 0.00261 -0.01005 -0.00748 2.05833 A24 2.10318 0.00088 -0.00227 0.00581 0.00349 2.10667 D1 0.00009 0.00000 0.00005 -0.00010 -0.00005 0.00005 D2 -3.14113 -0.00001 -0.00014 -0.00036 -0.00051 3.14154 D3 3.14152 0.00001 0.00006 0.00016 0.00023 -3.14144 D4 0.00029 -0.00001 -0.00013 -0.00010 -0.00023 0.00006 D5 -0.00013 0.00001 0.00004 0.00034 0.00038 0.00025 D6 -3.14159 0.00000 -0.00002 0.00014 0.00012 -3.14146 D7 -3.14156 0.00000 0.00004 0.00008 0.00011 -3.14145 D8 0.00017 0.00000 -0.00003 -0.00012 -0.00014 0.00003 D9 -0.00026 0.00000 -0.00008 -0.00010 -0.00018 -0.00044 D10 2.14989 0.00011 -0.00002 -0.00199 -0.00202 2.14787 D11 -2.15058 -0.00012 -0.00012 0.00186 0.00176 -2.14882 D12 3.14098 0.00001 0.00011 0.00015 0.00026 3.14124 D13 -0.99206 0.00012 0.00017 -0.00173 -0.00158 -0.99364 D14 0.99066 -0.00011 0.00007 0.00212 0.00220 0.99286 D15 0.00043 0.00000 0.00002 0.00010 0.00012 0.00055 D16 2.14487 -0.00082 -0.00087 -0.00970 -0.01060 2.13428 D17 -2.14412 0.00084 0.00092 0.01000 0.01094 -2.13318 D18 -2.14393 0.00083 0.00090 0.00985 0.01077 -2.13315 D19 0.00051 0.00000 0.00001 0.00005 0.00006 0.00057 D20 1.99471 0.00167 0.00180 0.01975 0.02160 2.01630 D21 2.14509 -0.00084 -0.00089 -0.00986 -0.01077 2.13432 D22 -1.99366 -0.00167 -0.00178 -0.01966 -0.02149 -2.01514 D23 0.00054 0.00000 0.00001 0.00004 0.00005 0.00059 D24 -0.00052 0.00001 0.00008 0.00012 0.00020 -0.00032 D25 3.14139 0.00000 0.00002 -0.00007 -0.00004 3.14135 D26 -2.15067 -0.00012 0.00002 0.00198 0.00202 -2.14864 D27 0.99124 -0.00012 -0.00003 0.00179 0.00178 0.99302 D28 2.14979 0.00012 0.00012 -0.00185 -0.00175 2.14804 D29 -0.99149 0.00011 0.00006 -0.00205 -0.00200 -0.99348 D30 0.00037 -0.00001 -0.00011 -0.00034 -0.00046 -0.00009 D31 -3.14137 -0.00001 -0.00005 -0.00015 -0.00019 -3.14156 D32 -3.14155 -0.00001 -0.00005 -0.00015 -0.00020 3.14143 D33 -0.00010 0.00000 0.00001 0.00005 0.00006 -0.00004 Item Value Threshold Converged? Maximum Force 0.021955 0.000450 NO RMS Force 0.004214 0.000300 NO Maximum Displacement 0.054969 0.001800 NO RMS Displacement 0.013609 0.001200 NO Predicted change in Energy=-1.333817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007813 2.378444 -0.000017 2 6 0 1.315083 2.346914 0.000441 3 6 0 2.180458 3.592234 0.000183 4 6 0 1.399804 4.944502 -0.001301 5 6 0 -0.111385 4.817850 -0.001518 6 6 0 -0.745617 3.656476 -0.000885 7 1 0 -0.577170 1.469709 0.000333 8 1 0 1.840963 1.409959 0.001117 9 1 0 2.836128 3.548672 0.866411 10 1 0 1.689563 5.535759 0.863911 11 1 0 -0.659793 5.741800 -0.002297 12 1 0 -1.817286 3.617847 -0.001103 13 1 0 2.837395 3.547461 -0.865010 14 1 0 1.689930 5.534111 -0.867516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323272 0.000000 3 C 2.502362 1.516475 0.000000 4 C 2.926779 2.598969 1.561426 0.000000 5 C 2.441604 2.853128 2.598977 1.516486 0.000000 6 C 1.475711 2.441607 2.926781 2.502367 1.323269 7 H 1.072365 2.085692 3.479889 3.997826 3.380386 8 H 2.087088 1.074447 2.208526 3.561969 3.927517 9 H 3.195017 2.123135 1.087268 2.182726 3.324447 10 H 3.687289 3.324838 2.182726 1.087262 2.123152 11 H 3.425966 3.927517 3.561975 2.208535 1.074446 12 H 2.193243 3.380386 3.997826 3.479896 2.085691 13 H 3.195313 2.123146 1.087258 2.182747 3.324877 14 H 3.686884 3.324467 2.182751 1.087262 2.123138 6 7 8 9 10 6 C 0.000000 7 H 2.193246 0.000000 8 H 3.425966 2.418871 0.000000 9 H 3.686831 4.089350 2.512605 0.000000 10 H 3.195259 4.734618 4.217768 2.294152 0.000000 11 H 2.087089 4.272890 5.001863 4.217337 2.512418 12 H 1.072364 2.480400 4.272886 4.734092 4.089575 13 H 3.687353 4.089636 2.512364 1.731422 2.874024 14 H 3.195066 4.734159 4.217341 2.874411 1.731427 11 12 13 14 11 H 0.000000 12 H 2.418877 0.000000 13 H 4.217786 4.734696 0.000000 14 H 2.512556 4.089413 2.294223 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275280 0.737967 -0.000089 2 6 0 0.145294 1.426575 -0.000085 3 6 0 -1.226719 0.780606 0.000184 4 6 0 -1.226584 -0.780819 -0.000166 5 6 0 0.145552 -1.426553 0.000029 6 6 0 1.275412 -0.737744 0.000115 7 1 0 2.222660 1.240399 -0.000144 8 1 0 0.158208 2.500944 -0.000190 9 1 0 -1.772776 1.146726 0.866168 10 1 0 -1.773069 -1.147426 0.865335 11 1 0 0.158653 -2.500919 0.000030 12 1 0 2.222884 -1.240001 0.000223 13 1 0 -1.773340 1.147150 -0.865254 14 1 0 -1.772634 -1.147073 -0.866092 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0251511 4.9893432 2.5808474 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9220947770 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.10D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 0.000023 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953291. 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(RHF) = -230.539564839 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0019 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 0.005591136 0.001751893 0.000015402 2 6 -0.005766065 0.000350620 -0.000003571 3 6 0.002693142 -0.001745862 0.000009448 4 6 -0.000172470 0.003204324 -0.000008019 5 6 -0.002572294 -0.005165567 0.000006781 6 6 0.004311068 0.003962048 -0.000013074 7 1 -0.000116993 -0.000205350 -0.000005004 8 1 -0.000365717 -0.000040773 -0.000000837 9 1 -0.001373443 0.000556158 -0.000006761 10 1 -0.000201248 -0.001467300 -0.000005107 11 1 -0.000218306 -0.000296448 0.000004323 12 1 -0.000236825 0.000001794 0.000000682 13 1 -0.001370979 0.000562169 0.000001957 14 1 -0.000201005 -0.001467706 0.000003779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005766065 RMS 0.001982331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006135492 RMS 0.001125596 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-03 DEPred=-1.33D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 8.79D-02 DXNew= 1.4270D+00 2.6382D-01 Trust test= 8.07D-01 RLast= 8.79D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04621 0.04812 0.06487 Eigenvalues --- 0.06570 0.10490 0.10518 0.11091 0.12803 Eigenvalues --- 0.15615 0.16000 0.16000 0.16004 0.21802 Eigenvalues --- 0.21970 0.22000 0.33166 0.33712 0.33721 Eigenvalues --- 0.33726 0.35055 0.37230 0.37230 0.37230 Eigenvalues --- 0.38716 0.42341 0.44552 0.46464 0.46620 Eigenvalues --- 0.69486 RFO step: Lambda=-1.09704313D-04 EMin= 2.15157846D-02 Quartic linear search produced a step of -0.15255. Iteration 1 RMS(Cart)= 0.00333797 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50062 -0.00614 -0.00577 -0.00314 -0.00892 2.49170 R2 2.78869 -0.00134 -0.00189 -0.00038 -0.00226 2.78643 R3 2.02648 0.00024 -0.00125 0.00242 0.00117 2.02764 R4 2.86572 -0.00058 -0.00121 0.00092 -0.00029 2.86543 R5 2.03041 -0.00014 -0.00150 0.00181 0.00032 2.03073 R6 2.95067 -0.00007 -0.00386 0.00604 0.00219 2.95285 R7 2.05464 -0.00086 0.00051 -0.00270 -0.00219 2.05245 R8 2.05462 -0.00085 0.00051 -0.00269 -0.00219 2.05243 R9 2.86574 -0.00058 -0.00120 0.00090 -0.00030 2.86544 R10 2.05463 -0.00086 0.00051 -0.00270 -0.00219 2.05243 R11 2.05463 -0.00085 0.00051 -0.00269 -0.00219 2.05244 R12 2.50062 -0.00613 -0.00577 -0.00314 -0.00891 2.49171 R13 2.03041 -0.00014 -0.00150 0.00182 0.00032 2.03073 R14 2.02648 0.00024 -0.00125 0.00242 0.00117 2.02764 A1 2.11818 0.00088 -0.00061 0.00274 0.00214 2.12032 A2 2.10667 -0.00045 -0.00054 -0.00025 -0.00079 2.10588 A3 2.05833 -0.00043 0.00114 -0.00249 -0.00135 2.05698 A4 2.15426 -0.00022 0.00168 -0.00298 -0.00130 2.15297 A5 2.10608 -0.00023 -0.00209 0.00141 -0.00069 2.10539 A6 2.02285 0.00046 0.00041 0.00158 0.00198 2.02483 A7 2.01074 -0.00066 -0.00108 0.00024 -0.00084 2.00990 A8 1.88713 0.00043 0.00208 -0.00152 0.00055 1.88769 A9 1.88716 0.00043 0.00211 -0.00154 0.00057 1.88773 A10 1.91448 -0.00036 -0.00044 -0.00370 -0.00415 1.91033 A11 1.91452 -0.00036 -0.00045 -0.00374 -0.00419 1.91033 A12 1.84208 0.00065 -0.00233 0.01141 0.00909 1.85117 A13 2.01074 -0.00066 -0.00108 0.00024 -0.00084 2.00989 A14 1.91448 -0.00036 -0.00045 -0.00372 -0.00418 1.91031 A15 1.91452 -0.00036 -0.00044 -0.00372 -0.00416 1.91035 A16 1.88715 0.00043 0.00210 -0.00153 0.00056 1.88771 A17 1.88713 0.00043 0.00210 -0.00153 0.00057 1.88770 A18 1.84208 0.00065 -0.00233 0.01141 0.00909 1.85118 A19 2.15426 -0.00022 0.00168 -0.00298 -0.00130 2.15296 A20 2.02284 0.00046 0.00041 0.00158 0.00198 2.02483 A21 2.10608 -0.00023 -0.00209 0.00140 -0.00069 2.10539 A22 2.11819 0.00088 -0.00061 0.00274 0.00214 2.12033 A23 2.05833 -0.00043 0.00114 -0.00249 -0.00135 2.05698 A24 2.10667 -0.00045 -0.00053 -0.00026 -0.00079 2.10588 D1 0.00005 0.00000 0.00001 0.00005 0.00005 0.00010 D2 3.14154 0.00000 0.00008 0.00001 0.00008 -3.14156 D3 -3.14144 0.00000 -0.00003 -0.00007 -0.00010 -3.14154 D4 0.00006 0.00000 0.00004 -0.00011 -0.00007 -0.00001 D5 0.00025 0.00000 -0.00006 -0.00005 -0.00011 0.00014 D6 -3.14146 0.00000 -0.00002 0.00000 -0.00002 -3.14149 D7 -3.14145 0.00000 -0.00002 0.00006 0.00004 -3.14140 D8 0.00003 0.00000 0.00002 0.00011 0.00013 0.00016 D9 -0.00044 0.00000 0.00003 -0.00004 -0.00002 -0.00046 D10 2.14787 -0.00059 0.00031 -0.00590 -0.00559 2.14228 D11 -2.14882 0.00060 -0.00027 0.00587 0.00560 -2.14322 D12 3.14124 0.00000 -0.00004 -0.00001 -0.00005 3.14119 D13 -0.99364 -0.00059 0.00024 -0.00586 -0.00562 -0.99926 D14 0.99286 0.00059 -0.00034 0.00591 0.00557 0.99843 D15 0.00055 0.00000 -0.00002 0.00004 0.00003 0.00058 D16 2.13428 -0.00019 0.00162 -0.00471 -0.00309 2.13118 D17 -2.13318 0.00019 -0.00167 0.00480 0.00312 -2.13005 D18 -2.13315 0.00019 -0.00164 0.00478 0.00313 -2.13002 D19 0.00057 0.00000 -0.00001 0.00002 0.00001 0.00058 D20 2.01630 0.00038 -0.00329 0.00953 0.00623 2.02253 D21 2.13432 -0.00019 0.00164 -0.00474 -0.00309 2.13122 D22 -2.01514 -0.00038 0.00328 -0.00950 -0.00621 -2.02136 D23 0.00059 0.00000 -0.00001 0.00001 0.00000 0.00059 D24 -0.00032 0.00000 -0.00003 -0.00005 -0.00008 -0.00040 D25 3.14135 0.00000 0.00001 -0.00007 -0.00007 3.14128 D26 -2.14864 0.00059 -0.00031 0.00583 0.00552 -2.14312 D27 0.99302 0.00059 -0.00027 0.00581 0.00554 0.99856 D28 2.14804 -0.00060 0.00027 -0.00593 -0.00567 2.14237 D29 -0.99348 -0.00060 0.00030 -0.00595 -0.00565 -0.99913 D30 -0.00009 0.00000 0.00007 0.00006 0.00013 0.00004 D31 -3.14156 0.00000 0.00003 0.00001 0.00004 -3.14152 D32 3.14143 0.00000 0.00003 0.00008 0.00011 3.14154 D33 -0.00004 0.00000 -0.00001 0.00003 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.006135 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.009061 0.001800 NO RMS Displacement 0.003338 0.001200 NO Predicted change in Energy=-9.134762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003720 2.381495 0.000025 2 6 0 1.314388 2.347256 0.000471 3 6 0 2.180725 3.591722 0.000196 4 6 0 1.399490 4.944991 -0.001315 5 6 0 -0.111432 4.817077 -0.001498 6 6 0 -0.740927 3.658492 -0.000913 7 1 0 -0.574635 1.473007 0.000289 8 1 0 1.837699 1.408673 0.001120 9 1 0 2.831934 3.550955 0.868467 10 1 0 1.689453 5.530999 0.865940 11 1 0 -0.662537 5.739617 -0.002231 12 1 0 -1.813161 3.618393 -0.001138 13 1 0 2.833187 3.549746 -0.867067 14 1 0 1.689796 5.529315 -0.869596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318553 0.000000 3 C 2.497288 1.516322 0.000000 4 C 2.922416 2.599128 1.562583 0.000000 5 C 2.437963 2.851838 2.599131 1.516327 0.000000 6 C 1.474515 2.437962 2.922414 2.497292 1.318554 7 H 1.072983 2.081519 3.475767 3.993976 3.375998 8 H 2.082597 1.074613 2.209835 3.563366 3.926364 9 H 3.187909 2.122558 1.086107 2.179851 3.320136 10 H 3.679134 3.320531 2.179830 1.086102 2.122574 11 H 3.422138 3.926366 3.563369 2.209839 1.074615 12 H 2.191801 3.375997 3.993975 3.475772 2.081520 13 H 3.188213 2.122582 1.086101 2.179844 3.320560 14 H 3.678724 3.320158 2.179867 1.086105 2.122569 6 7 8 9 10 6 C 0.000000 7 H 2.191802 0.000000 8 H 3.422134 2.413192 0.000000 9 H 3.678684 4.083664 2.515982 0.000000 10 H 3.188176 4.726812 4.214673 2.286010 0.000000 11 H 2.082601 4.267516 5.000827 4.214223 2.515770 12 H 1.072983 2.477222 4.267511 4.726274 4.083894 13 H 3.679177 4.083921 2.515739 1.735535 2.869983 14 H 3.187947 4.726308 4.214228 2.870410 1.735538 11 12 13 14 11 H 0.000000 12 H 2.413198 0.000000 13 H 4.214684 4.726848 0.000000 14 H 2.515953 4.083693 2.286054 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271316 0.737273 -0.000061 2 6 0 0.146884 1.425920 -0.000073 3 6 0 -1.225584 0.781278 0.000184 4 6 0 -1.225569 -0.781305 -0.000180 5 6 0 0.146919 -1.425918 0.000052 6 6 0 1.271334 -0.737243 0.000084 7 1 0 2.219961 1.238638 -0.000204 8 1 0 0.162919 2.500414 -0.000213 9 1 0 -1.769147 1.142796 0.868213 10 1 0 -1.769633 -1.143214 0.867364 11 1 0 0.162976 -2.500413 0.000108 12 1 0 2.219991 -1.238584 0.000187 13 1 0 -1.769702 1.143196 -0.867322 14 1 0 -1.769161 -1.142858 -0.868173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0291551 5.0069409 2.5869880 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1677612076 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000039 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3953347. 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(RHF) = -230.539665303 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0017 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 -0.000291184 0.000326932 -0.000005536 2 6 -0.000074065 0.000099136 -0.000001884 3 6 0.001120197 -0.001076058 0.000004735 4 6 -0.000375218 0.001507186 -0.000000227 5 6 0.000050922 -0.000113201 -0.000001157 6 6 0.000137190 -0.000415065 0.000002517 7 1 -0.000030861 0.000158226 0.000000734 8 1 -0.000124897 0.000192904 0.000001018 9 1 -0.000323349 0.000188986 -0.000037975 10 1 0.000004250 -0.000372269 -0.000038723 11 1 0.000104835 -0.000205878 0.000001290 12 1 0.000121487 -0.000105696 0.000001049 13 1 -0.000321647 0.000190139 0.000037436 14 1 0.000002340 -0.000375342 0.000036722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507186 RMS 0.000376762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679823 RMS 0.000157131 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.00D-04 DEPred=-9.13D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 1.4270D+00 8.5976D-02 Trust test= 1.10D+00 RLast= 2.87D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04640 0.04835 0.06064 Eigenvalues --- 0.06591 0.10338 0.10458 0.10492 0.12785 Eigenvalues --- 0.15616 0.15952 0.16000 0.16000 0.21987 Eigenvalues --- 0.22000 0.22410 0.33223 0.33697 0.33716 Eigenvalues --- 0.33726 0.34877 0.37230 0.37230 0.37230 Eigenvalues --- 0.38451 0.42345 0.44008 0.46457 0.46469 Eigenvalues --- 0.71447 RFO step: Lambda=-7.71883119D-06 EMin= 2.15157350D-02 Quartic linear search produced a step of 0.10866. Iteration 1 RMS(Cart)= 0.00089494 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49170 -0.00002 -0.00097 0.00076 -0.00021 2.49150 R2 2.78643 -0.00068 -0.00025 -0.00134 -0.00158 2.78485 R3 2.02764 -0.00012 0.00013 -0.00042 -0.00030 2.02735 R4 2.86543 -0.00005 -0.00003 0.00032 0.00029 2.86572 R5 2.03073 -0.00023 0.00003 -0.00072 -0.00069 2.03004 R6 2.95285 0.00059 0.00024 0.00215 0.00239 2.95524 R7 2.05245 -0.00023 -0.00024 -0.00056 -0.00080 2.05164 R8 2.05243 -0.00023 -0.00024 -0.00056 -0.00080 2.05164 R9 2.86544 -0.00005 -0.00003 0.00032 0.00028 2.86573 R10 2.05243 -0.00023 -0.00024 -0.00056 -0.00080 2.05164 R11 2.05244 -0.00023 -0.00024 -0.00056 -0.00080 2.05164 R12 2.49171 -0.00002 -0.00097 0.00076 -0.00021 2.49150 R13 2.03073 -0.00023 0.00003 -0.00073 -0.00069 2.03004 R14 2.02764 -0.00012 0.00013 -0.00042 -0.00030 2.02735 A1 2.12032 0.00005 0.00023 -0.00014 0.00009 2.12042 A2 2.10588 0.00008 -0.00009 0.00092 0.00083 2.10672 A3 2.05698 -0.00014 -0.00015 -0.00078 -0.00093 2.05605 A4 2.15297 0.00014 -0.00014 0.00083 0.00069 2.15365 A5 2.10539 -0.00009 -0.00007 -0.00032 -0.00039 2.10500 A6 2.02483 -0.00006 0.00022 -0.00051 -0.00029 2.02454 A7 2.00990 -0.00020 -0.00009 -0.00069 -0.00078 2.00912 A8 1.88769 0.00015 0.00006 0.00079 0.00085 1.88854 A9 1.88773 0.00015 0.00006 0.00077 0.00083 1.88856 A10 1.91033 -0.00011 -0.00045 -0.00128 -0.00173 1.90860 A11 1.91033 -0.00011 -0.00046 -0.00129 -0.00174 1.90859 A12 1.85117 0.00014 0.00099 0.00196 0.00294 1.85411 A13 2.00989 -0.00020 -0.00009 -0.00069 -0.00078 2.00912 A14 1.91031 -0.00011 -0.00045 -0.00128 -0.00173 1.90858 A15 1.91035 -0.00011 -0.00045 -0.00129 -0.00174 1.90861 A16 1.88771 0.00015 0.00006 0.00079 0.00084 1.88855 A17 1.88770 0.00015 0.00006 0.00078 0.00084 1.88854 A18 1.85118 0.00014 0.00099 0.00195 0.00294 1.85412 A19 2.15296 0.00014 -0.00014 0.00083 0.00069 2.15365 A20 2.02483 -0.00005 0.00022 -0.00051 -0.00029 2.02453 A21 2.10539 -0.00009 -0.00007 -0.00032 -0.00039 2.10500 A22 2.12033 0.00005 0.00023 -0.00014 0.00009 2.12042 A23 2.05698 -0.00014 -0.00015 -0.00078 -0.00092 2.05605 A24 2.10588 0.00008 -0.00009 0.00092 0.00083 2.10672 D1 0.00010 0.00000 0.00001 -0.00006 -0.00005 0.00005 D2 -3.14156 0.00000 0.00001 -0.00009 -0.00008 3.14155 D3 -3.14154 0.00000 -0.00001 0.00005 0.00004 -3.14151 D4 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D5 0.00014 0.00000 -0.00001 0.00010 0.00009 0.00023 D6 -3.14149 0.00000 0.00000 0.00007 0.00007 -3.14142 D7 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D8 0.00016 0.00000 0.00001 -0.00003 -0.00002 0.00014 D9 -0.00046 0.00000 0.00000 -0.00002 -0.00002 -0.00048 D10 2.14228 -0.00016 -0.00061 -0.00155 -0.00216 2.14012 D11 -2.14322 0.00016 0.00061 0.00153 0.00214 -2.14108 D12 3.14119 0.00000 -0.00001 0.00001 0.00000 3.14119 D13 -0.99926 -0.00016 -0.00061 -0.00152 -0.00214 -1.00139 D14 0.99843 0.00016 0.00061 0.00156 0.00217 1.00060 D15 0.00058 0.00000 0.00000 0.00006 0.00006 0.00064 D16 2.13118 -0.00002 -0.00034 -0.00039 -0.00072 2.13046 D17 -2.13005 0.00003 0.00034 0.00051 0.00085 -2.12920 D18 -2.13002 0.00002 0.00034 0.00050 0.00084 -2.12919 D19 0.00058 0.00000 0.00000 0.00005 0.00005 0.00064 D20 2.02253 0.00005 0.00068 0.00095 0.00163 2.02416 D21 2.13122 -0.00002 -0.00034 -0.00041 -0.00075 2.13048 D22 -2.02136 -0.00005 -0.00067 -0.00086 -0.00153 -2.02289 D23 0.00059 0.00000 0.00000 0.00005 0.00005 0.00064 D24 -0.00040 0.00000 -0.00001 -0.00002 -0.00003 -0.00043 D25 3.14128 0.00000 -0.00001 -0.00004 -0.00005 3.14123 D26 -2.14312 0.00016 0.00060 0.00152 0.00212 -2.14101 D27 0.99856 0.00016 0.00060 0.00149 0.00210 1.00066 D28 2.14237 -0.00016 -0.00062 -0.00157 -0.00219 2.14019 D29 -0.99913 -0.00016 -0.00061 -0.00159 -0.00221 -1.00133 D30 0.00004 0.00000 0.00001 -0.00006 -0.00005 -0.00001 D31 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14155 D32 3.14154 0.00000 0.00001 -0.00004 -0.00003 3.14151 D33 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.002431 0.001800 NO RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-4.882204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003827 2.381918 -0.000025 2 6 0 1.314170 2.347560 0.000452 3 6 0 2.181562 3.591476 0.000216 4 6 0 1.399694 4.945838 -0.001330 5 6 0 -0.111277 4.816735 -0.001493 6 6 0 -0.740614 3.658189 -0.000897 7 1 0 -0.575498 1.474092 0.000249 8 1 0 1.836850 1.409041 0.001124 9 1 0 2.831298 3.552088 0.869123 10 1 0 1.690136 5.529936 0.866525 11 1 0 -0.662643 5.738693 -0.002202 12 1 0 -1.812653 3.617106 -0.001083 13 1 0 2.832600 3.550878 -0.867655 14 1 0 1.690462 5.528188 -0.870255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318444 0.000000 3 C 2.497790 1.516475 0.000000 4 C 2.922937 2.599686 1.563847 0.000000 5 C 2.437188 2.851093 2.599687 1.516477 0.000000 6 C 1.473677 2.437188 2.922938 2.497791 1.318444 7 H 1.072826 2.081776 3.476305 3.994298 3.374725 8 H 2.081965 1.074250 2.209491 3.563712 3.925250 9 H 3.187891 2.123007 1.085684 2.179385 3.319045 10 H 3.678375 3.319481 2.179362 1.085679 2.123017 11 H 3.420816 3.925249 3.563713 2.209492 1.074249 12 H 2.190330 3.374726 3.994298 3.476306 2.081776 13 H 3.188191 2.123020 1.085679 2.179370 3.319494 14 H 3.677898 3.319055 2.179393 1.085683 2.123011 6 7 8 9 10 6 C 0.000000 7 H 2.190330 0.000000 8 H 3.420817 2.413225 0.000000 9 H 3.677873 4.084027 2.516943 0.000000 10 H 3.188166 4.725824 4.213339 2.283450 0.000000 11 H 2.081965 4.265492 4.999336 4.212846 2.516711 12 H 1.072826 2.474483 4.265493 4.725228 4.084262 13 H 3.678402 4.084290 2.516696 1.736779 2.868671 14 H 3.187916 4.725257 4.212850 2.869132 1.736780 11 12 13 14 11 H 0.000000 12 H 2.413225 0.000000 13 H 4.213344 4.725855 0.000000 14 H 2.516929 4.084056 2.283472 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271348 0.736861 -0.000094 2 6 0 0.147068 1.425549 -0.000076 3 6 0 -1.226036 0.781902 0.000208 4 6 0 -1.226009 -0.781945 -0.000201 5 6 0 0.147120 -1.425544 0.000052 6 6 0 1.271374 -0.736816 0.000105 7 1 0 2.220314 1.237281 -0.000220 8 1 0 0.163611 2.499671 -0.000185 9 1 0 -1.769019 1.141481 0.868875 10 1 0 -1.769534 -1.141969 0.867936 11 1 0 0.163700 -2.499665 0.000124 12 1 0 2.220358 -1.237202 0.000247 13 1 0 -1.769606 1.141917 -0.867904 14 1 0 -1.769008 -1.141555 -0.868844 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0310803 5.0051412 2.5871319 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1775463572 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3953347. 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(RHF) = -230.539670466 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0017 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 -0.000177944 0.000202380 0.000004177 2 6 0.000161506 0.000105587 -0.000001023 3 6 0.000111875 -0.000460551 0.000001333 4 6 -0.000343930 0.000326828 -0.000001683 5 6 0.000173524 0.000087514 0.000002164 6 6 0.000086040 -0.000255804 -0.000003698 7 1 0.000043350 -0.000033158 -0.000001440 8 1 0.000026849 -0.000062976 -0.000000866 9 1 -0.000006610 -0.000010898 -0.000006833 10 1 -0.000010277 0.000001769 -0.000009082 11 1 -0.000041316 0.000055059 0.000001874 12 1 -0.000006957 0.000054043 0.000000158 13 1 -0.000003960 -0.000009110 0.000008577 14 1 -0.000012150 -0.000000684 0.000006343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460551 RMS 0.000127837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417168 RMS 0.000063541 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.16D-06 DEPred=-4.88D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-03 DXNew= 1.4270D+00 2.9192D-02 Trust test= 1.06D+00 RLast= 9.73D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04649 0.04844 0.05942 Eigenvalues --- 0.06600 0.10270 0.10443 0.10480 0.12776 Eigenvalues --- 0.15755 0.16000 0.16000 0.16338 0.21992 Eigenvalues --- 0.22000 0.23194 0.31896 0.33714 0.33726 Eigenvalues --- 0.33796 0.35419 0.37230 0.37230 0.37230 Eigenvalues --- 0.37656 0.41814 0.42344 0.46465 0.48006 Eigenvalues --- 0.69446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.61688221D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06774 -0.06774 Iteration 1 RMS(Cart)= 0.00021045 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49150 0.00008 -0.00001 0.00008 0.00007 2.49157 R2 2.78485 -0.00011 -0.00011 -0.00028 -0.00039 2.78446 R3 2.02735 0.00000 -0.00002 0.00002 0.00000 2.02735 R4 2.86572 -0.00016 0.00002 -0.00033 -0.00031 2.86542 R5 2.03004 0.00007 -0.00005 0.00021 0.00017 2.03020 R6 2.95524 0.00042 0.00016 0.00105 0.00121 2.95646 R7 2.05164 -0.00001 -0.00005 -0.00007 -0.00012 2.05153 R8 2.05164 -0.00001 -0.00005 -0.00006 -0.00012 2.05152 R9 2.86573 -0.00016 0.00002 -0.00033 -0.00031 2.86542 R10 2.05164 -0.00001 -0.00005 -0.00007 -0.00012 2.05152 R11 2.05164 -0.00001 -0.00005 -0.00006 -0.00012 2.05152 R12 2.49150 0.00008 -0.00001 0.00008 0.00007 2.49157 R13 2.03004 0.00007 -0.00005 0.00021 0.00017 2.03020 R14 2.02735 0.00000 -0.00002 0.00002 0.00000 2.02735 A1 2.12042 0.00005 0.00001 0.00021 0.00022 2.12063 A2 2.10672 -0.00008 0.00006 -0.00044 -0.00038 2.10634 A3 2.05605 0.00003 -0.00006 0.00023 0.00017 2.05622 A4 2.15365 -0.00004 0.00005 -0.00019 -0.00015 2.15350 A5 2.10500 0.00001 -0.00003 0.00006 0.00004 2.10504 A6 2.02454 0.00003 -0.00002 0.00013 0.00011 2.02465 A7 2.00912 -0.00001 -0.00005 -0.00002 -0.00007 2.00905 A8 1.88854 0.00000 0.00006 -0.00004 0.00001 1.88855 A9 1.88856 0.00000 0.00006 -0.00004 0.00002 1.88858 A10 1.90860 0.00001 -0.00012 -0.00002 -0.00013 1.90847 A11 1.90859 0.00001 -0.00012 -0.00003 -0.00015 1.90844 A12 1.85411 0.00000 0.00020 0.00016 0.00036 1.85447 A13 2.00912 -0.00001 -0.00005 -0.00001 -0.00007 2.00905 A14 1.90858 0.00001 -0.00012 -0.00003 -0.00014 1.90843 A15 1.90861 0.00001 -0.00012 -0.00002 -0.00014 1.90847 A16 1.88855 0.00000 0.00006 -0.00004 0.00002 1.88857 A17 1.88854 0.00000 0.00006 -0.00004 0.00002 1.88856 A18 1.85412 0.00000 0.00020 0.00016 0.00035 1.85447 A19 2.15365 -0.00004 0.00005 -0.00019 -0.00015 2.15350 A20 2.02453 0.00003 -0.00002 0.00013 0.00011 2.02465 A21 2.10500 0.00001 -0.00003 0.00006 0.00004 2.10504 A22 2.12042 0.00005 0.00001 0.00021 0.00022 2.12063 A23 2.05605 0.00003 -0.00006 0.00023 0.00017 2.05622 A24 2.10672 -0.00008 0.00006 -0.00044 -0.00038 2.10634 D1 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D2 3.14155 0.00000 -0.00001 0.00002 0.00002 3.14157 D3 -3.14151 0.00000 0.00000 -0.00003 -0.00003 -3.14154 D4 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D5 0.00023 0.00000 0.00001 -0.00003 -0.00002 0.00021 D6 -3.14142 0.00000 0.00000 0.00000 0.00001 -3.14141 D7 -3.14140 0.00000 0.00000 0.00002 0.00002 -3.14138 D8 0.00014 0.00000 0.00000 0.00005 0.00005 0.00019 D9 -0.00048 0.00000 0.00000 -0.00003 -0.00003 -0.00051 D10 2.14012 0.00000 -0.00015 -0.00009 -0.00024 2.13988 D11 -2.14108 0.00000 0.00015 0.00005 0.00020 -2.14088 D12 3.14119 0.00000 0.00000 -0.00003 -0.00003 3.14116 D13 -1.00139 0.00000 -0.00014 -0.00010 -0.00024 -1.00164 D14 1.00060 0.00000 0.00015 0.00004 0.00019 1.00079 D15 0.00064 0.00000 0.00000 0.00004 0.00005 0.00068 D16 2.13046 0.00000 -0.00005 -0.00004 -0.00009 2.13037 D17 -2.12920 0.00001 0.00006 0.00012 0.00018 -2.12902 D18 -2.12919 0.00001 0.00006 0.00012 0.00018 -2.12901 D19 0.00064 0.00000 0.00000 0.00004 0.00005 0.00068 D20 2.02416 0.00001 0.00011 0.00020 0.00031 2.02448 D21 2.13048 0.00000 -0.00005 -0.00004 -0.00009 2.13039 D22 -2.02289 -0.00001 -0.00010 -0.00012 -0.00022 -2.02311 D23 0.00064 0.00000 0.00000 0.00004 0.00005 0.00068 D24 -0.00043 0.00000 0.00000 -0.00006 -0.00006 -0.00049 D25 3.14123 0.00000 0.00000 -0.00005 -0.00005 3.14118 D26 -2.14101 0.00000 0.00014 0.00001 0.00016 -2.14085 D27 1.00066 0.00000 0.00014 0.00003 0.00017 1.00083 D28 2.14019 0.00000 -0.00015 -0.00013 -0.00028 2.13991 D29 -1.00133 0.00000 -0.00015 -0.00011 -0.00026 -1.00160 D30 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D31 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D32 3.14151 0.00000 0.00000 0.00004 0.00003 3.14154 D33 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.964119D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3184 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4737 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0728 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5165 -DE/DX = -0.0002 ! ! R5 R(2,8) 1.0742 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.5638 -DE/DX = 0.0004 ! ! R7 R(3,9) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0857 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5165 -DE/DX = -0.0002 ! ! R10 R(4,10) 1.0857 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0857 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3184 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0742 -DE/DX = 0.0001 ! ! R14 R(6,12) 1.0728 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.491 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 120.706 -DE/DX = -0.0001 ! ! A3 A(6,1,7) 117.8031 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3951 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.6076 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.9973 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.114 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2053 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.2065 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.3549 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.354 -DE/DX = 0.0 ! ! A12 A(9,3,13) 106.2329 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1139 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.3534 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.3556 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.2062 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.2055 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.233 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.3951 -DE/DX = 0.0 ! ! A20 A(4,5,11) 115.9973 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.6076 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.4909 -DE/DX = 0.0001 ! ! A23 A(1,6,12) 117.8031 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.706 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9977 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.995 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0131 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9898 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9891 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0277 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 122.6196 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -122.6748 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9772 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -57.3755 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 57.3301 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0365 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.0663 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) -121.9942 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -121.9934 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0365 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 115.9759 -DE/DX = 0.0 ! ! D21 D(13,3,4,5) 122.0673 -DE/DX = 0.0 ! ! D22 D(13,3,4,10) -115.9029 -DE/DX = 0.0 ! ! D23 D(13,3,4,14) 0.0366 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0246 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9794 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -122.6706 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 57.3334 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) 122.6237 -DE/DX = 0.0 ! ! D29 D(14,4,5,11) -57.3723 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0005 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.9975 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9953 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003827 2.381918 -0.000025 2 6 0 1.314170 2.347560 0.000452 3 6 0 2.181562 3.591476 0.000216 4 6 0 1.399694 4.945838 -0.001330 5 6 0 -0.111277 4.816735 -0.001493 6 6 0 -0.740614 3.658189 -0.000897 7 1 0 -0.575498 1.474092 0.000249 8 1 0 1.836850 1.409041 0.001124 9 1 0 2.831298 3.552088 0.869123 10 1 0 1.690136 5.529936 0.866525 11 1 0 -0.662643 5.738693 -0.002202 12 1 0 -1.812653 3.617106 -0.001083 13 1 0 2.832600 3.550878 -0.867655 14 1 0 1.690462 5.528188 -0.870255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318444 0.000000 3 C 2.497790 1.516475 0.000000 4 C 2.922937 2.599686 1.563847 0.000000 5 C 2.437188 2.851093 2.599687 1.516477 0.000000 6 C 1.473677 2.437188 2.922938 2.497791 1.318444 7 H 1.072826 2.081776 3.476305 3.994298 3.374725 8 H 2.081965 1.074250 2.209491 3.563712 3.925250 9 H 3.187891 2.123007 1.085684 2.179385 3.319045 10 H 3.678375 3.319481 2.179362 1.085679 2.123017 11 H 3.420816 3.925249 3.563713 2.209492 1.074249 12 H 2.190330 3.374726 3.994298 3.476306 2.081776 13 H 3.188191 2.123020 1.085679 2.179370 3.319494 14 H 3.677898 3.319055 2.179393 1.085683 2.123011 6 7 8 9 10 6 C 0.000000 7 H 2.190330 0.000000 8 H 3.420817 2.413225 0.000000 9 H 3.677873 4.084027 2.516943 0.000000 10 H 3.188166 4.725824 4.213339 2.283450 0.000000 11 H 2.081965 4.265492 4.999336 4.212846 2.516711 12 H 1.072826 2.474483 4.265493 4.725228 4.084262 13 H 3.678402 4.084290 2.516696 1.736779 2.868671 14 H 3.187916 4.725257 4.212850 2.869132 1.736780 11 12 13 14 11 H 0.000000 12 H 2.413225 0.000000 13 H 4.213344 4.725855 0.000000 14 H 2.516929 4.084056 2.283472 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271348 0.736861 -0.000094 2 6 0 0.147068 1.425549 -0.000076 3 6 0 -1.226036 0.781902 0.000208 4 6 0 -1.226009 -0.781945 -0.000201 5 6 0 0.147120 -1.425544 0.000052 6 6 0 1.271374 -0.736816 0.000105 7 1 0 2.220314 1.237281 -0.000220 8 1 0 0.163611 2.499671 -0.000185 9 1 0 -1.769019 1.141481 0.868875 10 1 0 -1.769534 -1.141969 0.867936 11 1 0 0.163700 -2.499665 0.000124 12 1 0 2.220358 -1.237202 0.000247 13 1 0 -1.769606 1.141917 -0.867904 14 1 0 -1.769008 -1.141555 -0.868844 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0310803 5.0051412 2.5871319 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16981 -11.16947 -11.16834 -11.16812 -11.16324 Alpha occ. eigenvalues -- -11.16271 -1.12516 -1.01446 -1.00490 -0.85583 Alpha occ. eigenvalues -- -0.80135 -0.69036 -0.65402 -0.62314 -0.59197 Alpha occ. eigenvalues -- -0.58208 -0.53235 -0.51328 -0.46870 -0.45001 Alpha occ. eigenvalues -- -0.42894 -0.29886 Alpha virt. eigenvalues -- 0.13780 0.26102 0.29176 0.30297 0.30694 Alpha virt. eigenvalues -- 0.32733 0.35384 0.35469 0.38244 0.42233 Alpha virt. eigenvalues -- 0.42668 0.44783 0.46464 0.55736 0.70350 Alpha virt. eigenvalues -- 0.79685 0.88180 0.91806 0.93988 0.98118 Alpha virt. eigenvalues -- 1.02444 1.04401 1.05380 1.07919 1.10933 Alpha virt. eigenvalues -- 1.11173 1.13615 1.13904 1.20277 1.24140 Alpha virt. eigenvalues -- 1.31897 1.32476 1.33573 1.36321 1.39275 Alpha virt. eigenvalues -- 1.41940 1.43940 1.44487 1.45711 1.54901 Alpha virt. eigenvalues -- 1.63537 1.70842 1.74623 1.81462 2.01509 Alpha virt. eigenvalues -- 2.20012 2.28926 2.89406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207150 0.556176 -0.086827 0.002095 -0.099265 0.339162 2 C 0.556176 5.250684 0.279488 -0.058232 -0.007357 -0.099265 3 C -0.086827 0.279488 5.409716 0.248158 -0.058232 0.002095 4 C 0.002095 -0.058232 0.248158 5.409715 0.279488 -0.086826 5 C -0.099265 -0.007357 -0.058232 0.279488 5.250683 0.556176 6 C 0.339162 -0.099265 0.002095 -0.086826 0.556176 5.207151 7 H 0.401636 -0.037228 0.002200 0.000081 0.002028 -0.032102 8 H -0.041198 0.403414 -0.036927 0.001982 -0.000159 0.002729 9 H 0.001671 -0.050978 0.389071 -0.041133 0.003113 -0.000158 10 H -0.000160 0.003114 -0.041131 0.389078 -0.050969 0.001676 11 H 0.002729 -0.000159 0.001982 -0.036927 0.403414 -0.041198 12 H -0.032102 0.002028 0.000081 0.002200 -0.037228 0.401636 13 H 0.001676 -0.050968 0.389077 -0.041129 0.003114 -0.000160 14 H -0.000158 0.003113 -0.041131 0.389070 -0.050977 0.001671 7 8 9 10 11 12 1 C 0.401636 -0.041198 0.001671 -0.000160 0.002729 -0.032102 2 C -0.037228 0.403414 -0.050978 0.003114 -0.000159 0.002028 3 C 0.002200 -0.036927 0.389071 -0.041131 0.001982 0.000081 4 C 0.000081 0.001982 -0.041133 0.389078 -0.036927 0.002200 5 C 0.002028 -0.000159 0.003113 -0.050969 0.403414 -0.037228 6 C -0.032102 0.002729 -0.000158 0.001676 -0.041198 0.401636 7 H 0.437330 -0.002129 -0.000045 -0.000001 -0.000035 -0.000688 8 H -0.002129 0.450306 -0.000801 -0.000031 0.000002 -0.000035 9 H -0.000045 -0.000801 0.506422 -0.005713 -0.000031 -0.000001 10 H -0.000001 -0.000031 -0.005713 0.506412 -0.000804 -0.000045 11 H -0.000035 0.000002 -0.000031 -0.000804 0.450306 -0.002129 12 H -0.000688 -0.000035 -0.000001 -0.000045 -0.002129 0.437329 13 H -0.000045 -0.000804 -0.029264 0.002164 -0.000031 -0.000001 14 H -0.000001 -0.000031 0.002167 -0.029264 -0.000801 -0.000045 13 14 1 C 0.001676 -0.000158 2 C -0.050968 0.003113 3 C 0.389077 -0.041131 4 C -0.041129 0.389070 5 C 0.003114 -0.050977 6 C -0.000160 0.001671 7 H -0.000045 -0.000001 8 H -0.000804 -0.000031 9 H -0.029264 0.002167 10 H 0.002164 -0.029264 11 H -0.000031 -0.000801 12 H -0.000001 -0.000045 13 H 0.506412 -0.005713 14 H -0.005713 0.506421 Mulliken charges: 1 1 C -0.252586 2 C -0.193829 3 C -0.457619 4 C -0.457618 5 C -0.193829 6 C -0.252586 7 H 0.228997 8 H 0.223682 9 H 0.225681 10 H 0.225674 11 H 0.223682 12 H 0.228997 13 H 0.225673 14 H 0.225680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023589 2 C 0.029853 3 C -0.006265 4 C -0.006264 5 C 0.029853 6 C -0.023589 Electronic spatial extent (au): = 517.7748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5067 Y= 0.0000 Z= 0.0000 Tot= 0.5067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5469 YY= -34.7169 ZZ= -40.4233 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0155 YY= 1.8455 ZZ= -3.8610 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4479 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.1270 XXY= 0.0001 XXZ= 0.0001 XZZ= -4.6941 YZZ= -0.0001 YYZ= -0.0002 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.5296 YYYY= -299.4515 ZZZZ= -54.6325 XXXY= 0.0001 XXXZ= 0.0005 YYYX= -0.0002 YYYZ= -0.0048 ZZZX= -0.0001 ZZZY= 0.0030 XXYY= -104.9080 XXZZ= -64.4104 YYZZ= -68.1808 XXYZ= -0.0043 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.181775463572D+02 E-N=-9.723116846834D+02 KE= 2.301514423510D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RHF|3-21G|C6H8|FV611|13-Mar-2014|0 ||# opt freq hf/3-21g geom=connectivity||Cyclohexadiene - HF Optimisat ion and Frequency||0,1|C,-0.0038266699,2.381917511,-0.00002479|C,1.314 1698715,2.3475596554,0.0004516657|C,2.1815621723,3.5914760598,0.000215 8095|C,1.3996944294,4.9458383491,-0.0013300576|C,-0.1112771137,4.81673 50364,-0.0014928417|C,-0.7406139302,3.6581889964,-0.0008971353|H,-0.57 54983576,1.4740917908,0.0002489273|H,1.8368497222,1.4090409679,0.00112 41801|H,2.8312984794,3.5520876555,0.8691232435|H,1.6901360969,5.529936 4765,0.8665245574|H,-0.6626427915,5.7386928873,-0.0022016847|H,-1.8126 533687,3.6171064892,-0.0010829781|H,2.8325996265,3.5508775719,-0.86765 50481|H,1.6904618232,5.5281884829,-0.8702545681||Version=EM64W-G09RevD .01|State=1-A|HF=-230.5396705|RMSD=2.009e-009|RMSF=1.278e-004|Dipole=0 .1726406,0.0996649,-0.000002|Quadrupole=1.4668715,1.4036631,-2.8705346 ,0.0547258,0.0012393,-0.0025233|PG=C01 [X(C6H8)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:42:42 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_HF_optfreq.chk" ---------------------------------------------- Cyclohexadiene - HF Optimisation and Frequency ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0038266699,2.381917511,-0.00002479 C,0,1.3141698715,2.3475596554,0.0004516657 C,0,2.1815621723,3.5914760598,0.0002158095 C,0,1.3996944294,4.9458383491,-0.0013300576 C,0,-0.1112771137,4.8167350364,-0.0014928417 C,0,-0.7406139302,3.6581889964,-0.0008971353 H,0,-0.5754983576,1.4740917908,0.0002489273 H,0,1.8368497222,1.4090409679,0.0011241801 H,0,2.8312984794,3.5520876555,0.8691232435 H,0,1.6901360969,5.5299364765,0.8665245574 H,0,-0.6626427915,5.7386928873,-0.0022016847 H,0,-1.8126533687,3.6171064892,-0.0010829781 H,0,2.8325996265,3.5508775719,-0.8676550481 H,0,1.6904618232,5.5281884829,-0.8702545681 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3184 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4737 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0728 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5165 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5638 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0857 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0857 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5165 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0857 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0857 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3184 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0728 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.491 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.706 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8031 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3951 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6076 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.9973 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.114 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.2053 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 108.2065 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.3549 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 109.354 calculate D2E/DX2 analytically ! ! A12 A(9,3,13) 106.2329 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.1139 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.3534 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.3556 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.2062 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 108.2055 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.233 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 123.3951 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 115.9973 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.6076 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.4909 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 117.8031 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.706 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0028 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9977 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.995 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0131 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9898 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9891 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.008 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0277 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 122.6196 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) -122.6748 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 179.9772 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -57.3755 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,13) 57.3301 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0365 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 122.0663 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,14) -121.9942 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -121.9934 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 0.0365 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,14) 115.9759 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,5) 122.0673 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,10) -115.9029 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,14) 0.0366 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -0.0246 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 179.9794 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -122.6706 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 57.3334 calculate D2E/DX2 analytically ! ! D28 D(14,4,5,6) 122.6237 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,11) -57.3723 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -0.0005 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -179.9975 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.9953 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.0017 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003827 2.381918 -0.000025 2 6 0 1.314170 2.347560 0.000452 3 6 0 2.181562 3.591476 0.000216 4 6 0 1.399694 4.945838 -0.001330 5 6 0 -0.111277 4.816735 -0.001493 6 6 0 -0.740614 3.658189 -0.000897 7 1 0 -0.575498 1.474092 0.000249 8 1 0 1.836850 1.409041 0.001124 9 1 0 2.831298 3.552088 0.869123 10 1 0 1.690136 5.529936 0.866525 11 1 0 -0.662643 5.738693 -0.002202 12 1 0 -1.812653 3.617106 -0.001083 13 1 0 2.832600 3.550878 -0.867655 14 1 0 1.690462 5.528188 -0.870255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318444 0.000000 3 C 2.497790 1.516475 0.000000 4 C 2.922937 2.599686 1.563847 0.000000 5 C 2.437188 2.851093 2.599687 1.516477 0.000000 6 C 1.473677 2.437188 2.922938 2.497791 1.318444 7 H 1.072826 2.081776 3.476305 3.994298 3.374725 8 H 2.081965 1.074250 2.209491 3.563712 3.925250 9 H 3.187891 2.123007 1.085684 2.179385 3.319045 10 H 3.678375 3.319481 2.179362 1.085679 2.123017 11 H 3.420816 3.925249 3.563713 2.209492 1.074249 12 H 2.190330 3.374726 3.994298 3.476306 2.081776 13 H 3.188191 2.123020 1.085679 2.179370 3.319494 14 H 3.677898 3.319055 2.179393 1.085683 2.123011 6 7 8 9 10 6 C 0.000000 7 H 2.190330 0.000000 8 H 3.420817 2.413225 0.000000 9 H 3.677873 4.084027 2.516943 0.000000 10 H 3.188166 4.725824 4.213339 2.283450 0.000000 11 H 2.081965 4.265492 4.999336 4.212846 2.516711 12 H 1.072826 2.474483 4.265493 4.725228 4.084262 13 H 3.678402 4.084290 2.516696 1.736779 2.868671 14 H 3.187916 4.725257 4.212850 2.869132 1.736780 11 12 13 14 11 H 0.000000 12 H 2.413225 0.000000 13 H 4.213344 4.725855 0.000000 14 H 2.516929 4.084056 2.283472 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271348 0.736861 -0.000094 2 6 0 0.147068 1.425549 -0.000076 3 6 0 -1.226036 0.781902 0.000208 4 6 0 -1.226009 -0.781945 -0.000201 5 6 0 0.147120 -1.425544 0.000052 6 6 0 1.271374 -0.736816 0.000105 7 1 0 2.220314 1.237281 -0.000220 8 1 0 0.163611 2.499671 -0.000185 9 1 0 -1.769019 1.141481 0.868875 10 1 0 -1.769534 -1.141969 0.867936 11 1 0 0.163700 -2.499665 0.000124 12 1 0 2.220358 -1.237202 0.000247 13 1 0 -1.769606 1.141917 -0.867904 14 1 0 -1.769008 -1.141555 -0.868844 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0310803 5.0051412 2.5871319 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1775463572 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3953347. 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(RHF) = -230.539670466 A.U. after 1 cycles NFock= 1 Conv=0.52D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 70 NOA= 22 NOB= 22 NVA= 48 NVB= 48 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=3929220. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.52D-14 3.33D-08 XBig12= 1.91D+01 2.79D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.52D-14 3.33D-08 XBig12= 1.64D+00 3.15D-01. 3 vectors produced by pass 2 Test12= 3.52D-14 3.33D-08 XBig12= 1.81D-01 2.19D-01. 3 vectors produced by pass 3 Test12= 3.52D-14 3.33D-08 XBig12= 7.06D-03 2.70D-02. 3 vectors produced by pass 4 Test12= 3.52D-14 3.33D-08 XBig12= 5.29D-04 5.35D-03. 3 vectors produced by pass 5 Test12= 3.52D-14 3.33D-08 XBig12= 3.33D-05 2.36D-03. 3 vectors produced by pass 6 Test12= 3.52D-14 3.33D-08 XBig12= 5.60D-07 2.27D-04. 3 vectors produced by pass 7 Test12= 3.52D-14 3.33D-08 XBig12= 3.30D-08 4.67D-05. 3 vectors produced by pass 8 Test12= 3.52D-14 3.33D-08 XBig12= 4.67D-10 4.16D-06. 2 vectors produced by pass 9 Test12= 3.52D-14 3.33D-08 XBig12= 5.62D-12 6.51D-07. 2 vectors produced by pass 10 Test12= 3.52D-14 3.33D-08 XBig12= 6.62D-14 7.43D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2485 ScalPx= 1.54D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3929542. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. Will reuse 3 saved solutions. 39 vectors produced by pass 0 Test12= 2.35D-15 2.22D-09 XBig12= 5.30D-02 8.81D-02. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.35D-15 2.22D-09 XBig12= 2.40D-03 1.87D-02. 39 vectors produced by pass 2 Test12= 2.35D-15 2.22D-09 XBig12= 4.30D-05 1.35D-03. 39 vectors produced by pass 3 Test12= 2.35D-15 2.22D-09 XBig12= 2.05D-07 7.09D-05. 39 vectors produced by pass 4 Test12= 2.35D-15 2.22D-09 XBig12= 1.07D-09 6.35D-06. 39 vectors produced by pass 5 Test12= 2.35D-15 2.22D-09 XBig12= 6.24D-12 4.18D-07. 24 vectors produced by pass 6 Test12= 2.35D-15 2.22D-09 XBig12= 2.69D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.89D-15 Solved reduced A of dimension 258 with 39 vectors. Isotropic polarizability for W= 0.000000 52.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16981 -11.16947 -11.16834 -11.16812 -11.16324 Alpha occ. eigenvalues -- -11.16271 -1.12516 -1.01446 -1.00490 -0.85583 Alpha occ. eigenvalues -- -0.80135 -0.69036 -0.65402 -0.62314 -0.59197 Alpha occ. eigenvalues -- -0.58208 -0.53235 -0.51328 -0.46870 -0.45001 Alpha occ. eigenvalues -- -0.42894 -0.29886 Alpha virt. eigenvalues -- 0.13780 0.26102 0.29176 0.30297 0.30694 Alpha virt. eigenvalues -- 0.32733 0.35384 0.35469 0.38244 0.42233 Alpha virt. eigenvalues -- 0.42668 0.44783 0.46464 0.55736 0.70350 Alpha virt. eigenvalues -- 0.79685 0.88180 0.91806 0.93988 0.98118 Alpha virt. eigenvalues -- 1.02444 1.04401 1.05380 1.07919 1.10933 Alpha virt. eigenvalues -- 1.11173 1.13615 1.13904 1.20277 1.24140 Alpha virt. eigenvalues -- 1.31897 1.32476 1.33573 1.36321 1.39275 Alpha virt. eigenvalues -- 1.41940 1.43940 1.44487 1.45711 1.54901 Alpha virt. eigenvalues -- 1.63537 1.70842 1.74623 1.81462 2.01509 Alpha virt. eigenvalues -- 2.20012 2.28926 2.89406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207150 0.556176 -0.086827 0.002095 -0.099265 0.339162 2 C 0.556176 5.250684 0.279488 -0.058232 -0.007357 -0.099265 3 C -0.086827 0.279488 5.409716 0.248158 -0.058232 0.002095 4 C 0.002095 -0.058232 0.248158 5.409715 0.279488 -0.086826 5 C -0.099265 -0.007357 -0.058232 0.279488 5.250683 0.556176 6 C 0.339162 -0.099265 0.002095 -0.086826 0.556176 5.207151 7 H 0.401636 -0.037228 0.002200 0.000081 0.002028 -0.032102 8 H -0.041198 0.403414 -0.036927 0.001982 -0.000159 0.002729 9 H 0.001671 -0.050978 0.389071 -0.041133 0.003113 -0.000158 10 H -0.000160 0.003114 -0.041131 0.389078 -0.050969 0.001676 11 H 0.002729 -0.000159 0.001982 -0.036927 0.403414 -0.041198 12 H -0.032102 0.002028 0.000081 0.002200 -0.037228 0.401636 13 H 0.001676 -0.050968 0.389077 -0.041129 0.003114 -0.000160 14 H -0.000158 0.003113 -0.041131 0.389070 -0.050977 0.001671 7 8 9 10 11 12 1 C 0.401636 -0.041198 0.001671 -0.000160 0.002729 -0.032102 2 C -0.037228 0.403414 -0.050978 0.003114 -0.000159 0.002028 3 C 0.002200 -0.036927 0.389071 -0.041131 0.001982 0.000081 4 C 0.000081 0.001982 -0.041133 0.389078 -0.036927 0.002200 5 C 0.002028 -0.000159 0.003113 -0.050969 0.403414 -0.037228 6 C -0.032102 0.002729 -0.000158 0.001676 -0.041198 0.401636 7 H 0.437330 -0.002129 -0.000045 -0.000001 -0.000035 -0.000688 8 H -0.002129 0.450306 -0.000801 -0.000031 0.000002 -0.000035 9 H -0.000045 -0.000801 0.506422 -0.005713 -0.000031 -0.000001 10 H -0.000001 -0.000031 -0.005713 0.506412 -0.000804 -0.000045 11 H -0.000035 0.000002 -0.000031 -0.000804 0.450306 -0.002129 12 H -0.000688 -0.000035 -0.000001 -0.000045 -0.002129 0.437329 13 H -0.000045 -0.000804 -0.029264 0.002164 -0.000031 -0.000001 14 H -0.000001 -0.000031 0.002167 -0.029264 -0.000801 -0.000045 13 14 1 C 0.001676 -0.000158 2 C -0.050968 0.003113 3 C 0.389077 -0.041131 4 C -0.041129 0.389070 5 C 0.003114 -0.050977 6 C -0.000160 0.001671 7 H -0.000045 -0.000001 8 H -0.000804 -0.000031 9 H -0.029264 0.002167 10 H 0.002164 -0.029264 11 H -0.000031 -0.000801 12 H -0.000001 -0.000045 13 H 0.506412 -0.005713 14 H -0.005713 0.506421 Mulliken charges: 1 1 C -0.252586 2 C -0.193829 3 C -0.457619 4 C -0.457618 5 C -0.193829 6 C -0.252586 7 H 0.228997 8 H 0.223682 9 H 0.225681 10 H 0.225674 11 H 0.223682 12 H 0.228998 13 H 0.225673 14 H 0.225680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023589 2 C 0.029853 3 C -0.006265 4 C -0.006264 5 C 0.029853 6 C -0.023589 APT charges: 1 1 C -0.024981 2 C -0.050067 3 C 0.068901 4 C 0.068902 5 C -0.050068 6 C -0.024981 7 H 0.027005 8 H 0.011620 9 H -0.016243 10 H -0.016234 11 H 0.011620 12 H 0.027005 13 H -0.016235 14 H -0.016243 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002024 2 C -0.038447 3 C 0.036424 4 C 0.036424 5 C -0.038448 6 C 0.002024 Electronic spatial extent (au): = 517.7748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5067 Y= 0.0000 Z= 0.0000 Tot= 0.5067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5469 YY= -34.7169 ZZ= -40.4233 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0155 YY= 1.8455 ZZ= -3.8610 XY= 0.0000 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4479 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.1270 XXY= 0.0001 XXZ= 0.0001 XZZ= -4.6941 YZZ= -0.0001 YYZ= -0.0002 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.5296 YYYY= -299.4515 ZZZZ= -54.6325 XXXY= 0.0001 XXXZ= 0.0005 YYYX= -0.0002 YYYZ= -0.0048 ZZZX= -0.0001 ZZZY= 0.0030 XXYY= -104.9080 XXZZ= -64.4104 YYZZ= -68.1808 XXYZ= -0.0043 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.181775463572D+02 E-N=-9.723116848183D+02 KE= 2.301514423946D+02 Exact polarizability: 65.285 0.000 63.701 0.000 -0.001 28.085 Approx polarizability: 58.359 0.000 53.010 0.000 -0.001 26.223 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 --- -156.4408 -10.2260 -5.1929 0.0002 0.0005 0.0007 Low frequencies --- 7.7522 320.0722 534.5594 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3541802 1.0208675 5.4668609 Diagonal vibrational hyperpolarizability: -6.6591461 0.0000668 -0.0007160 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 -- -156.4380 320.0721 534.5594 Red. masses -- 1.7068 2.2571 2.0290 Frc consts -- 0.0246 0.1362 0.3416 IR Inten -- 0.0000 0.0058 0.0000 Raman Activ -- 0.4364 6.0555 0.5535 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 0.17 2 6 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 -0.13 3 6 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.03 4 6 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.03 5 6 0.00 0.00 -0.07 0.00 0.00 0.19 0.00 0.00 0.13 6 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.17 7 1 0.00 0.00 0.18 0.00 0.00 -0.14 0.00 0.00 0.57 8 1 0.00 0.00 0.16 0.00 0.00 0.47 0.00 0.00 0.01 9 1 -0.23 0.16 -0.36 -0.23 0.03 -0.21 0.23 0.00 0.12 10 1 0.23 0.15 0.36 -0.23 -0.03 -0.21 -0.23 0.00 -0.12 11 1 0.00 0.00 -0.16 0.00 0.00 0.47 0.00 0.00 -0.01 12 1 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 -0.57 13 1 0.23 -0.15 -0.36 0.23 -0.03 -0.21 -0.23 0.00 0.12 14 1 -0.23 -0.16 0.36 0.23 0.03 -0.21 0.23 0.00 -0.12 4 5 6 A A A Frequencies -- 573.3560 635.3249 735.1520 Red. masses -- 5.8320 6.5901 1.0735 Frc consts -- 1.1296 1.5672 0.3418 IR Inten -- 2.0246 0.4766 95.1707 Raman Activ -- 3.1396 4.2447 4.7377 Depolar (P) -- 0.7500 0.6477 0.7500 Depolar (U) -- 0.8571 0.7862 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.19 0.00 -0.23 0.04 0.00 0.00 0.00 0.03 2 6 0.17 0.06 0.00 0.01 0.39 0.00 0.00 0.00 0.03 3 6 0.21 -0.24 0.00 0.21 0.09 0.00 0.00 0.00 0.03 4 6 -0.21 -0.24 0.00 0.21 -0.09 0.00 0.00 0.00 0.03 5 6 -0.17 0.06 0.00 0.01 -0.39 0.00 0.00 0.00 0.03 6 6 -0.22 0.19 0.00 -0.23 -0.04 0.00 0.00 0.00 0.03 7 1 0.30 0.04 0.00 -0.07 -0.24 0.00 0.00 0.00 -0.40 8 1 -0.15 0.07 0.00 0.09 0.38 0.00 0.00 0.00 -0.44 9 1 0.23 -0.17 -0.02 0.09 -0.07 -0.01 -0.21 0.10 -0.14 10 1 -0.23 -0.17 0.02 0.09 0.07 -0.01 -0.21 -0.10 -0.14 11 1 0.15 0.07 0.00 0.09 -0.38 0.00 0.00 0.00 -0.44 12 1 -0.30 0.04 0.00 -0.07 0.24 0.00 0.00 0.00 -0.40 13 1 0.23 -0.17 0.02 0.09 -0.07 0.01 0.21 -0.10 -0.14 14 1 -0.23 -0.17 -0.02 0.09 0.07 0.01 0.21 0.10 -0.14 7 8 9 A A A Frequencies -- 845.1836 895.8158 915.9108 Red. masses -- 4.4980 1.4287 1.3367 Frc consts -- 1.8931 0.6755 0.6607 IR Inten -- 0.5714 0.0000 17.1164 Raman Activ -- 20.9096 18.0250 4.1705 Depolar (P) -- 0.1013 0.7500 0.7500 Depolar (U) -- 0.1839 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.00 0.00 0.00 0.13 0.00 0.00 -0.02 2 6 0.13 0.14 0.00 0.00 0.00 0.03 0.00 0.00 -0.08 3 6 -0.25 0.21 0.00 0.00 0.00 0.04 0.00 0.00 0.09 4 6 -0.25 -0.21 0.00 0.00 0.00 -0.04 0.00 0.00 0.09 5 6 0.13 -0.14 0.00 0.00 0.00 -0.03 0.00 0.00 -0.08 6 6 0.11 -0.02 0.00 0.00 0.00 -0.13 0.00 0.00 -0.02 7 1 0.16 -0.04 0.00 0.00 0.00 -0.25 0.00 0.00 0.33 8 1 0.33 0.15 0.00 0.00 0.00 -0.62 0.00 0.00 0.16 9 1 -0.20 0.22 0.02 -0.12 0.00 -0.04 -0.20 0.33 -0.17 10 1 -0.20 -0.23 0.02 0.12 0.00 0.04 -0.20 -0.33 -0.17 11 1 0.33 -0.15 0.00 0.00 0.00 0.62 0.00 0.00 0.16 12 1 0.16 0.04 0.00 0.00 0.00 0.25 0.00 0.00 0.33 13 1 -0.20 0.23 -0.02 0.12 0.00 -0.04 0.20 -0.33 -0.17 14 1 -0.20 -0.22 -0.02 -0.12 0.00 0.04 0.20 0.33 -0.17 10 11 12 A A A Frequencies -- 951.2598 981.2330 1069.8313 Red. masses -- 2.6715 3.3234 5.9919 Frc consts -- 1.4243 1.8853 4.0406 IR Inten -- 10.1673 0.9780 8.9920 Raman Activ -- 0.4365 10.0577 0.4279 Depolar (P) -- 0.7500 0.5784 0.7500 Depolar (U) -- 0.8571 0.7329 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.00 0.13 0.25 0.00 0.27 0.15 0.00 2 6 0.10 0.15 0.00 -0.05 0.11 0.00 0.00 -0.27 0.00 3 6 -0.19 -0.05 0.00 -0.03 -0.11 0.00 -0.22 0.10 0.00 4 6 0.19 -0.05 0.00 -0.03 0.11 0.00 0.22 0.10 0.00 5 6 -0.10 0.15 0.00 -0.05 -0.11 0.00 0.00 -0.27 0.00 6 6 -0.06 -0.05 0.00 0.13 -0.25 0.00 -0.27 0.15 0.00 7 1 0.17 -0.25 0.00 0.07 0.38 0.00 0.28 0.14 0.00 8 1 0.25 0.15 0.00 -0.43 0.12 0.00 -0.15 -0.26 0.00 9 1 -0.27 -0.23 0.02 -0.06 -0.13 -0.01 -0.14 0.14 0.03 10 1 0.27 -0.23 -0.02 -0.06 0.13 -0.01 0.14 0.14 -0.03 11 1 -0.25 0.15 0.00 -0.43 -0.12 0.00 0.15 -0.26 0.00 12 1 -0.17 -0.25 0.00 0.07 -0.38 0.00 -0.28 0.14 0.00 13 1 -0.27 -0.23 -0.02 -0.06 -0.13 0.01 -0.14 0.14 -0.03 14 1 0.27 -0.23 0.02 -0.06 0.13 0.01 0.14 0.14 0.03 13 14 15 A A A Frequencies -- 1130.7928 1137.8004 1153.4780 Red. masses -- 1.4451 2.6302 1.2548 Frc consts -- 1.0887 2.0062 0.9837 IR Inten -- 0.0000 0.6308 0.6677 Raman Activ -- 0.9703 0.8045 1.9149 Depolar (P) -- 0.7500 0.7456 0.7500 Depolar (U) -- 0.8571 0.8542 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.09 0.00 0.00 0.00 0.08 2 6 0.00 0.00 -0.03 -0.09 -0.08 0.00 0.00 0.00 -0.07 3 6 0.00 0.00 0.12 0.09 0.21 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.12 0.09 -0.21 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.03 -0.09 0.08 0.00 0.00 0.00 -0.07 6 6 0.00 0.00 0.06 0.00 -0.09 0.00 0.00 0.00 0.08 7 1 0.00 0.00 0.50 -0.17 0.41 0.00 0.00 0.00 -0.50 8 1 0.00 0.00 -0.15 -0.13 -0.07 0.00 0.00 0.00 0.48 9 1 -0.30 0.06 -0.10 0.15 0.28 0.01 0.03 0.07 -0.01 10 1 0.30 0.06 0.10 0.15 -0.28 0.01 0.03 -0.07 -0.01 11 1 0.00 0.00 0.15 -0.13 0.07 0.00 0.00 0.00 0.48 12 1 0.00 0.00 -0.50 -0.17 -0.41 0.00 0.00 0.00 -0.50 13 1 0.30 -0.06 -0.10 0.15 0.28 -0.01 -0.03 -0.07 -0.01 14 1 -0.30 -0.06 0.10 0.15 -0.28 -0.01 -0.03 0.07 -0.01 16 17 18 A A A Frequencies -- 1184.4584 1335.7896 1346.1388 Red. masses -- 1.6546 1.0147 1.0965 Frc consts -- 1.3677 1.0668 1.1707 IR Inten -- 0.0000 0.1649 0.1420 Raman Activ -- 7.3238 2.4409 29.9392 Depolar (P) -- 0.7500 0.1086 0.7500 Depolar (U) -- 0.8571 0.1960 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.01 0.01 0.00 0.02 -0.03 0.00 2 6 0.00 0.00 0.12 0.00 0.00 0.00 -0.04 0.03 0.00 3 6 0.00 0.00 -0.09 0.01 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.09 0.01 0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 0.00 0.09 -0.01 -0.01 0.00 -0.02 -0.03 0.00 7 1 0.00 0.00 0.38 -0.21 0.38 0.00 0.21 -0.39 0.00 8 1 0.00 0.00 -0.47 0.46 -0.01 0.00 -0.54 0.04 0.00 9 1 0.20 -0.09 0.08 -0.11 -0.19 0.00 0.02 0.07 -0.01 10 1 -0.20 -0.09 -0.08 -0.11 0.19 0.00 -0.02 0.07 0.01 11 1 0.00 0.00 0.47 0.46 0.01 0.00 0.54 0.04 0.00 12 1 0.00 0.00 -0.38 -0.21 -0.38 0.00 -0.21 -0.39 0.00 13 1 -0.20 0.09 0.08 -0.11 -0.19 0.00 0.02 0.07 0.01 14 1 0.20 0.09 -0.08 -0.11 0.19 0.00 -0.02 0.07 -0.01 19 20 21 A A A Frequencies -- 1388.9888 1441.3801 1471.9212 Red. masses -- 1.1176 1.0756 1.4020 Frc consts -- 1.2704 1.3167 1.7896 IR Inten -- 3.3030 0.0000 0.5059 Raman Activ -- 1.2371 14.5324 13.7653 Depolar (P) -- 0.7500 0.7500 0.3315 Depolar (U) -- 0.8571 0.8571 0.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 0.03 0.05 0.03 0.00 3 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.05 -0.10 0.00 4 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.05 0.10 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 -0.03 0.05 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 7 1 0.00 0.00 0.04 0.00 0.00 -0.01 -0.17 0.23 0.00 8 1 0.00 0.00 0.08 0.00 0.00 -0.03 0.13 0.03 0.00 9 1 -0.31 -0.38 0.00 0.19 0.46 -0.02 0.26 0.35 0.01 10 1 -0.31 0.38 0.00 -0.20 0.46 0.02 0.26 -0.35 0.01 11 1 0.00 0.00 0.08 0.00 0.00 0.03 0.13 -0.03 0.00 12 1 0.00 0.00 0.04 0.00 0.00 0.01 -0.17 -0.23 0.00 13 1 0.31 0.38 0.00 -0.20 -0.46 -0.02 0.26 0.35 -0.01 14 1 0.31 -0.38 0.00 0.19 -0.46 0.02 0.26 -0.35 -0.01 22 23 24 A A A Frequencies -- 1521.5839 1541.1980 1582.4233 Red. masses -- 1.3770 1.3654 1.4898 Frc consts -- 1.8783 1.9109 2.1980 IR Inten -- 8.1190 1.3119 1.0705 Raman Activ -- 0.1241 0.3205 7.4085 Depolar (P) -- 0.7500 0.7500 0.4740 Depolar (U) -- 0.8571 0.8571 0.6432 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.07 0.00 0.00 -0.12 0.00 2 6 0.00 -0.02 0.00 -0.09 -0.03 0.00 0.08 0.04 0.00 3 6 0.08 0.09 0.00 0.04 0.01 0.00 0.00 0.02 0.00 4 6 -0.08 0.09 0.00 -0.04 0.01 0.00 0.00 -0.02 0.00 5 6 0.00 -0.02 0.00 0.09 -0.03 0.00 0.08 -0.04 0.00 6 6 -0.02 -0.01 0.00 0.01 0.07 0.00 0.00 0.12 0.00 7 1 -0.02 0.08 0.00 0.26 -0.46 0.00 -0.26 0.37 0.00 8 1 -0.16 -0.02 0.00 0.43 -0.03 0.00 -0.50 0.04 0.00 9 1 -0.26 -0.40 -0.02 -0.04 -0.06 -0.03 -0.09 -0.07 -0.01 10 1 0.26 -0.40 0.02 0.04 -0.06 0.03 -0.09 0.07 -0.01 11 1 0.16 -0.02 0.00 -0.43 -0.03 0.00 -0.50 -0.04 0.00 12 1 0.02 0.08 0.00 -0.26 -0.46 0.00 -0.26 -0.37 0.00 13 1 -0.26 -0.40 0.02 -0.04 -0.06 0.03 -0.09 -0.07 0.01 14 1 0.26 -0.40 -0.02 0.04 -0.06 -0.03 -0.09 0.07 0.01 25 26 27 A A A Frequencies -- 1640.8738 1664.5695 1831.9825 Red. masses -- 1.0784 1.0962 6.3309 Frc consts -- 1.7108 1.7895 12.5186 IR Inten -- 1.4026 5.6010 2.4779 Raman Activ -- 25.3941 30.0144 86.4782 Depolar (P) -- 0.7500 0.4992 0.2260 Depolar (U) -- 0.8571 0.6659 0.3687 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 -0.24 0.25 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.32 -0.16 0.00 3 6 -0.04 0.04 0.00 -0.05 0.03 0.00 -0.01 0.03 0.00 4 6 0.04 0.04 0.00 -0.05 -0.03 0.00 -0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.32 0.16 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.24 -0.25 0.00 7 1 0.02 -0.05 0.00 -0.01 0.00 0.00 -0.08 -0.15 0.00 8 1 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.24 -0.20 0.00 9 1 0.32 -0.23 0.31 0.31 -0.23 0.31 -0.22 -0.10 -0.08 10 1 -0.32 -0.23 -0.31 0.31 0.23 0.31 -0.22 0.10 -0.08 11 1 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.24 0.20 0.00 12 1 -0.02 -0.05 0.00 -0.01 0.00 0.00 -0.08 0.15 0.00 13 1 0.32 -0.23 -0.31 0.31 -0.23 -0.31 -0.22 -0.10 0.08 14 1 -0.32 -0.23 0.31 0.31 0.23 -0.31 -0.22 0.10 0.08 28 29 30 A A A Frequencies -- 1883.0383 3187.3014 3202.2502 Red. masses -- 5.1109 1.0581 1.1035 Frc consts -- 10.6773 6.3332 6.6672 IR Inten -- 2.2576 25.1979 0.0053 Raman Activ -- 5.6957 47.5798 64.9024 Depolar (P) -- 0.7500 0.7500 0.7496 Depolar (U) -- 0.8571 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.28 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 0.00 0.04 -0.03 0.00 0.00 0.00 -0.07 4 6 -0.03 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.07 5 6 0.28 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.26 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.17 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 9 1 0.13 0.01 0.06 -0.24 0.15 0.41 -0.26 0.16 0.40 10 1 -0.13 0.01 -0.06 0.24 0.15 -0.41 0.25 0.16 -0.39 11 1 -0.25 0.17 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.13 0.01 -0.06 -0.24 0.15 -0.41 0.25 -0.16 0.39 14 1 -0.13 0.01 0.06 0.24 0.15 0.41 -0.26 -0.16 -0.40 31 32 33 A A A Frequencies -- 3205.0966 3230.3672 3328.0744 Red. masses -- 1.0584 1.1032 1.0844 Frc consts -- 6.4060 6.7827 7.0768 IR Inten -- 42.0106 45.6490 5.0330 Raman Activ -- 185.2985 122.4683 16.8818 Depolar (P) -- 0.0589 0.7500 0.7500 Depolar (U) -- 0.1113 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 4 6 0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.38 -0.20 0.00 8 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.56 0.00 9 1 -0.24 0.15 0.41 0.25 -0.16 -0.40 -0.01 0.00 0.01 10 1 -0.24 -0.15 0.41 0.26 0.16 -0.40 0.01 0.00 -0.01 11 1 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.38 -0.20 0.00 13 1 -0.24 0.15 -0.41 -0.26 0.16 -0.40 -0.01 0.00 -0.01 14 1 -0.24 -0.15 -0.41 -0.25 -0.16 -0.40 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3332.4041 3354.3494 3369.7066 Red. masses -- 1.0860 1.0980 1.0992 Frc consts -- 7.1057 7.2789 7.3538 IR Inten -- 2.3520 50.1121 21.1450 Raman Activ -- 151.0354 42.0405 211.5549 Depolar (P) -- 0.5377 0.7500 0.1014 Depolar (U) -- 0.6993 0.8571 0.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 2 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 6 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.05 0.02 0.00 7 1 -0.27 -0.14 0.00 0.50 0.26 0.00 0.56 0.30 0.00 8 1 0.01 0.63 0.00 0.00 0.42 0.00 0.00 0.30 0.00 9 1 -0.01 0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 10 1 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 11 1 0.01 -0.63 0.00 0.00 0.42 0.00 0.00 -0.30 0.00 12 1 -0.27 0.14 0.00 -0.50 0.26 0.00 0.56 -0.30 0.00 13 1 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 358.71843 360.57748 697.58377 X 1.00000 0.00005 0.00000 Y -0.00005 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24145 0.24021 0.12416 Rotational constants (GHZ): 5.03108 5.00514 2.58713 1 imaginary frequencies ignored. Zero-point vibrational energy 346460.5 (Joules/Mol) 82.80604 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 460.51 769.11 824.93 914.09 1057.72 (Kelvin) 1216.03 1288.88 1317.79 1368.65 1411.77 1539.25 1626.96 1637.04 1659.60 1704.17 1921.90 1936.79 1998.44 2073.82 2117.76 2189.22 2217.44 2276.75 2360.85 2394.94 2635.81 2709.27 4585.81 4607.32 4611.41 4647.77 4788.35 4794.58 4826.15 4848.25 Zero-point correction= 0.131960 (Hartree/Particle) Thermal correction to Energy= 0.136228 Thermal correction to Enthalpy= 0.137172 Thermal correction to Gibbs Free Energy= 0.104303 Sum of electronic and zero-point Energies= -230.407711 Sum of electronic and thermal Energies= -230.403443 Sum of electronic and thermal Enthalpies= -230.402499 Sum of electronic and thermal Free Energies= -230.435367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.484 16.101 69.177 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.004 Vibrational 83.707 10.139 4.118 Vibration 1 0.706 1.635 1.310 Vibration 2 0.890 1.174 0.577 Vibration 3 0.930 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.105641D-47 -47.976169 -110.469211 Total V=0 0.526024D+13 12.721006 29.291198 Vib (Bot) 0.348908D-60 -60.457289 -139.208053 Vib (Bot) 1 0.587288D+00 -0.231149 -0.532240 Vib (Bot) 2 0.297907D+00 -0.525920 -1.210975 Vib (Bot) 3 0.267539D+00 -0.572614 -1.318491 Vib (V=0) 0.173734D+01 0.239885 0.552356 Vib (V=0) 1 0.127130D+01 0.104249 0.240042 Vib (V=0) 2 0.108202D+01 0.034236 0.078831 Vib (V=0) 3 0.106708D+01 0.028196 0.064924 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.107528D+06 5.031521 11.585505 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177941 0.000202380 0.000004176 2 6 0.000161506 0.000105587 -0.000001022 3 6 0.000111873 -0.000460552 0.000001333 4 6 -0.000343932 0.000326828 -0.000001684 5 6 0.000173524 0.000087514 0.000002163 6 6 0.000086041 -0.000255801 -0.000003698 7 1 0.000043350 -0.000033158 -0.000001440 8 1 0.000026849 -0.000062975 -0.000000865 9 1 -0.000006610 -0.000010898 -0.000006833 10 1 -0.000010277 0.000001769 -0.000009082 11 1 -0.000041315 0.000055058 0.000001874 12 1 -0.000006958 0.000054042 0.000000158 13 1 -0.000003960 -0.000009110 0.000008576 14 1 -0.000012150 -0.000000684 0.000006343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460552 RMS 0.000127837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000417168 RMS 0.000063541 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 --- -0.00152 0.00820 0.01384 0.02283 0.02361 Eigenvalues --- 0.03192 0.03314 0.04498 0.04795 0.05119 Eigenvalues --- 0.05608 0.09252 0.10098 0.12463 0.13313 Eigenvalues --- 0.13523 0.13724 0.14733 0.14915 0.20016 Eigenvalues --- 0.20967 0.25145 0.27171 0.28284 0.30735 Eigenvalues --- 0.35205 0.35693 0.36171 0.37119 0.37556 Eigenvalues --- 0.39452 0.39480 0.39833 0.39879 0.68250 Eigenvalues --- 0.69708 Eigenvalue 1 is -1.52D-03 should be greater than 0.000000 Eigenvector: D15 D17 D18 D21 D16 1 0.26248 0.26219 0.26219 0.26217 0.26217 D20 D23 D19 D22 D9 1 0.26189 0.26188 0.26188 0.26186 -0.19060 Angle between quadratic step and forces= 49.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038562 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49150 0.00008 0.00000 0.00018 0.00018 2.49167 R2 2.78485 -0.00011 0.00000 -0.00055 -0.00055 2.78430 R3 2.02735 0.00000 0.00000 0.00003 0.00003 2.02737 R4 2.86572 -0.00016 0.00000 -0.00064 -0.00064 2.86509 R5 2.03004 0.00007 0.00000 0.00018 0.00018 2.03021 R6 2.95524 0.00042 0.00000 0.00180 0.00180 2.95704 R7 2.05164 -0.00001 0.00000 -0.00003 -0.00003 2.05161 R8 2.05164 -0.00001 0.00000 -0.00004 -0.00004 2.05159 R9 2.86573 -0.00016 0.00000 -0.00064 -0.00064 2.86509 R10 2.05164 -0.00001 0.00000 -0.00004 -0.00004 2.05159 R11 2.05164 -0.00001 0.00000 -0.00003 -0.00003 2.05161 R12 2.49150 0.00008 0.00000 0.00018 0.00018 2.49167 R13 2.03004 0.00007 0.00000 0.00018 0.00018 2.03021 R14 2.02735 0.00000 0.00000 0.00003 0.00003 2.02737 A1 2.12042 0.00005 0.00000 0.00022 0.00022 2.12064 A2 2.10672 -0.00008 0.00000 -0.00054 -0.00054 2.10617 A3 2.05605 0.00003 0.00000 0.00032 0.00032 2.05637 A4 2.15365 -0.00004 0.00000 -0.00009 -0.00009 2.15356 A5 2.10500 0.00001 0.00000 -0.00013 -0.00013 2.10487 A6 2.02454 0.00003 0.00000 0.00022 0.00022 2.02475 A7 2.00912 -0.00001 0.00000 -0.00013 -0.00013 2.00899 A8 1.88854 0.00000 0.00000 0.00024 0.00024 1.88878 A9 1.88856 0.00000 0.00000 0.00026 0.00026 1.88882 A10 1.90860 0.00001 0.00000 -0.00020 -0.00020 1.90840 A11 1.90859 0.00001 0.00000 -0.00025 -0.00025 1.90834 A12 1.85411 0.00000 0.00000 0.00011 0.00011 1.85422 A13 2.00912 -0.00001 0.00000 -0.00013 -0.00013 2.00899 A14 1.90858 0.00001 0.00000 -0.00024 -0.00024 1.90834 A15 1.90861 0.00001 0.00000 -0.00021 -0.00021 1.90840 A16 1.88855 0.00000 0.00000 0.00026 0.00026 1.88882 A17 1.88854 0.00000 0.00000 0.00024 0.00024 1.88878 A18 1.85412 0.00000 0.00000 0.00011 0.00011 1.85422 A19 2.15365 -0.00004 0.00000 -0.00009 -0.00009 2.15356 A20 2.02453 0.00003 0.00000 0.00022 0.00022 2.02475 A21 2.10500 0.00001 0.00000 -0.00013 -0.00013 2.10487 A22 2.12042 0.00005 0.00000 0.00022 0.00022 2.12064 A23 2.05605 0.00003 0.00000 0.00032 0.00032 2.05637 A24 2.10672 -0.00008 0.00000 -0.00054 -0.00054 2.10617 D1 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 D2 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14151 D3 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D4 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D5 0.00023 0.00000 0.00000 0.00018 0.00018 0.00041 D6 -3.14142 0.00000 0.00000 0.00019 0.00019 -3.14122 D7 -3.14140 0.00000 0.00000 0.00018 0.00018 -3.14122 D8 0.00014 0.00000 0.00000 0.00019 0.00019 0.00033 D9 -0.00048 0.00000 0.00000 -0.00044 -0.00044 -0.00092 D10 2.14012 0.00000 0.00000 -0.00060 -0.00060 2.13951 D11 -2.14108 0.00000 0.00000 -0.00022 -0.00022 -2.14130 D12 3.14119 0.00000 0.00000 -0.00037 -0.00037 3.14082 D13 -1.00139 0.00000 0.00000 -0.00054 -0.00054 -1.00193 D14 1.00060 0.00000 0.00000 -0.00016 -0.00016 1.00044 D15 0.00064 0.00000 0.00000 0.00063 0.00063 0.00127 D16 2.13046 0.00000 0.00000 0.00070 0.00070 2.13116 D17 -2.12920 0.00001 0.00000 0.00058 0.00058 -2.12862 D18 -2.12919 0.00001 0.00000 0.00056 0.00056 -2.12862 D19 0.00064 0.00000 0.00000 0.00063 0.00063 0.00127 D20 2.02416 0.00001 0.00000 0.00051 0.00051 2.02467 D21 2.13048 0.00000 0.00000 0.00068 0.00068 2.13116 D22 -2.02289 -0.00001 0.00000 0.00075 0.00075 -2.02214 D23 0.00064 0.00000 0.00000 0.00063 0.00063 0.00127 D24 -0.00043 0.00000 0.00000 -0.00049 -0.00049 -0.00092 D25 3.14123 0.00000 0.00000 -0.00041 -0.00041 3.14082 D26 -2.14101 0.00000 0.00000 -0.00029 -0.00029 -2.14130 D27 1.00066 0.00000 0.00000 -0.00021 -0.00021 1.00044 D28 2.14019 0.00000 0.00000 -0.00068 -0.00068 2.13951 D29 -1.00133 0.00000 0.00000 -0.00060 -0.00060 -1.00193 D30 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D31 -3.14155 0.00000 0.00000 0.00007 0.00007 -3.14148 D32 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D33 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-6.121139D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3184 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4737 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0728 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5165 -DE/DX = -0.0002 ! ! R5 R(2,8) 1.0742 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.5638 -DE/DX = 0.0004 ! ! R7 R(3,9) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0857 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5165 -DE/DX = -0.0002 ! ! R10 R(4,10) 1.0857 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0857 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3184 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0742 -DE/DX = 0.0001 ! ! R14 R(6,12) 1.0728 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.491 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 120.706 -DE/DX = -0.0001 ! ! A3 A(6,1,7) 117.8031 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3951 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.6076 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.9973 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.114 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2053 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.2065 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.3549 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.354 -DE/DX = 0.0 ! ! A12 A(9,3,13) 106.2329 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1139 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.3534 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.3556 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.2062 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.2055 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.233 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.3951 -DE/DX = 0.0 ! ! A20 A(4,5,11) 115.9973 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.6076 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.4909 -DE/DX = 0.0001 ! ! A23 A(1,6,12) 117.8031 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.706 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9977 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.995 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0131 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9898 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9891 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0277 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 122.6196 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -122.6748 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9772 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -57.3755 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 57.3301 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0365 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.0663 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) -121.9942 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -121.9934 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0365 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 115.9759 -DE/DX = 0.0 ! ! D21 D(13,3,4,5) 122.0673 -DE/DX = 0.0 ! ! D22 D(13,3,4,10) -115.9029 -DE/DX = 0.0 ! ! D23 D(13,3,4,14) 0.0366 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0246 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9794 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -122.6706 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 57.3334 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) 122.6237 -DE/DX = 0.0 ! ! D29 D(14,4,5,11) -57.3723 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0005 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.9975 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9953 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RHF|3-21G|C6H8|FV611|13-Mar-2014|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cycl ohexadiene - HF Optimisation and Frequency||0,1|C,-0.0038266699,2.3819 17511,-0.00002479|C,1.3141698715,2.3475596554,0.0004516657|C,2.1815621 723,3.5914760598,0.0002158095|C,1.3996944294,4.9458383491,-0.001330057 6|C,-0.1112771137,4.8167350364,-0.0014928417|C,-0.7406139302,3.6581889 964,-0.0008971353|H,-0.5754983576,1.4740917908,0.0002489273|H,1.836849 7222,1.4090409679,0.0011241801|H,2.8312984794,3.5520876555,0.869123243 5|H,1.6901360969,5.5299364765,0.8665245574|H,-0.6626427915,5.738692887 3,-0.0022016847|H,-1.8126533687,3.6171064892,-0.0010829781|H,2.8325996 265,3.5508775719,-0.8676550481|H,1.6904618232,5.5281884829,-0.87025456 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:42:47 2014.