Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2900. 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_DFT_optfreq .chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------- Cyclohexadiene - 6-31G(d) 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-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016863 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: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 7.02D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17064234. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.363820485 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17688 -10.17687 -10.17371 -10.17318 -10.16230 Alpha occ. eigenvalues -- -10.16177 -0.86145 -0.75563 -0.74459 -0.60771 Alpha occ. eigenvalues -- -0.59905 -0.50878 -0.49039 -0.45567 -0.43519 Alpha occ. eigenvalues -- -0.40336 -0.39476 -0.36679 -0.32843 -0.31756 Alpha occ. eigenvalues -- -0.29991 -0.17735 Alpha virt. eigenvalues -- -0.02761 0.08325 0.11072 0.12470 0.12514 Alpha virt. eigenvalues -- 0.14729 0.17916 0.18545 0.20461 0.24649 Alpha virt. eigenvalues -- 0.27639 0.27977 0.32594 0.32734 0.47097 Alpha virt. eigenvalues -- 0.49131 0.53133 0.53831 0.57278 0.60023 Alpha virt. eigenvalues -- 0.61787 0.62225 0.62608 0.64271 0.65214 Alpha virt. eigenvalues -- 0.66710 0.68285 0.71831 0.75315 0.82086 Alpha virt. eigenvalues -- 0.83840 0.85025 0.85185 0.86718 0.88550 Alpha virt. eigenvalues -- 0.92311 0.94447 0.94775 0.96486 0.96932 Alpha virt. eigenvalues -- 1.01080 1.05080 1.15860 1.18437 1.24158 Alpha virt. eigenvalues -- 1.25225 1.35713 1.46347 1.49515 1.49998 Alpha virt. eigenvalues -- 1.51308 1.66521 1.79804 1.86348 1.90578 Alpha virt. eigenvalues -- 1.90861 1.92645 2.00399 2.03938 2.06600 Alpha virt. eigenvalues -- 2.07273 2.21483 2.23760 2.24379 2.27432 Alpha virt. eigenvalues -- 2.28807 2.31062 2.42236 2.51692 2.54690 Alpha virt. eigenvalues -- 2.64529 2.66688 2.69424 2.73240 2.73383 Alpha virt. eigenvalues -- 2.76149 3.03161 3.33529 4.10736 4.16472 Alpha virt. eigenvalues -- 4.24847 4.36029 4.41986 4.71845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857551 0.660607 -0.030315 -0.042215 -0.031762 0.435129 2 C 0.660607 4.918445 0.394117 -0.033654 -0.036548 -0.031753 3 C -0.030315 0.394117 5.032681 0.355173 -0.033655 -0.042214 4 C -0.042215 -0.033654 0.355173 5.032688 0.394103 -0.030317 5 C -0.031762 -0.036548 -0.033655 0.394103 4.918480 0.660610 6 C 0.435129 -0.031753 -0.042214 -0.030317 0.660610 4.857529 7 H 0.361906 -0.047613 0.007714 -0.000176 0.006296 -0.051870 8 H -0.035135 0.363195 -0.056717 0.006760 0.000098 0.005569 9 H -0.002399 -0.041522 0.374030 -0.042641 0.003322 0.002407 10 H 0.002403 0.003333 -0.042635 0.374052 -0.041520 -0.002387 11 H 0.005568 0.000097 0.006757 -0.056701 0.363181 -0.035129 12 H -0.051868 0.006296 -0.000175 0.007714 -0.047617 0.361904 13 H -0.002375 -0.041505 0.373993 -0.042623 0.003322 0.002405 14 H 0.002410 0.003311 -0.042624 0.373972 -0.041496 -0.002386 7 8 9 10 11 12 1 C 0.361906 -0.035135 -0.002399 0.002403 0.005568 -0.051868 2 C -0.047613 0.363195 -0.041522 0.003333 0.000097 0.006296 3 C 0.007714 -0.056717 0.374030 -0.042635 0.006757 -0.000175 4 C -0.000176 0.006760 -0.042641 0.374052 -0.056701 0.007714 5 C 0.006296 0.000098 0.003322 -0.041520 0.363181 -0.047617 6 C -0.051870 0.005569 0.002407 -0.002387 -0.035129 0.361904 7 H 0.621846 -0.007099 -0.000247 0.000028 -0.000146 -0.007132 8 H -0.007099 0.606664 -0.001964 -0.000262 0.000009 -0.000146 9 H -0.000247 -0.001964 0.614899 -0.027176 -0.000262 0.000028 10 H 0.000028 -0.000262 -0.027176 0.614868 -0.001962 -0.000247 11 H -0.000146 0.000009 -0.000262 -0.001962 0.606660 -0.007099 12 H -0.007132 -0.000146 0.000028 -0.000247 -0.007099 0.621852 13 H -0.000247 -0.001959 -0.038990 0.008242 -0.000262 0.000028 14 H 0.000028 -0.000262 0.008256 -0.038989 -0.001957 -0.000248 13 14 1 C -0.002375 0.002410 2 C -0.041505 0.003311 3 C 0.373993 -0.042624 4 C -0.042623 0.373972 5 C 0.003322 -0.041496 6 C 0.002405 -0.002386 7 H -0.000247 0.000028 8 H -0.001959 -0.000262 9 H -0.038990 0.008256 10 H 0.008242 -0.038989 11 H -0.000262 -0.001957 12 H 0.000028 -0.000248 13 H 0.614918 -0.027176 14 H -0.027176 0.614934 Mulliken charges: 1 1 C -0.129504 2 C -0.116804 3 C -0.296130 4 C -0.296136 5 C -0.116813 6 C -0.129497 7 H 0.116712 8 H 0.121249 9 H 0.152260 10 H 0.152252 11 H 0.121244 12 H 0.116711 13 H 0.152230 14 H 0.152227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012792 2 C 0.004445 3 C 0.008359 4 C 0.008343 5 C 0.004431 6 C -0.012786 Electronic spatial extent (au): = 487.7367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7902 Y= -0.0003 Z= 0.0007 Tot= 0.7902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5028 YY= -34.9001 ZZ= -38.0569 XY= 0.0000 XZ= 0.0003 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3171 YY= 0.9198 ZZ= -2.2370 XY= 0.0000 XZ= 0.0003 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1816 YYY= 0.0000 ZZZ= 0.0025 XYY= -0.1583 XXY= 0.0027 XXZ= 0.0009 XZZ= -4.4759 YZZ= -0.0022 YYZ= 0.0017 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.0834 YYYY= -284.9493 ZZZZ= -51.7664 XXXY= 0.0047 XXXZ= 0.0033 YYYX= -0.0104 YYYZ= 0.0094 ZZZX= -0.0012 ZZZY= 0.0030 XXYY= -101.3497 XXZZ= -60.4022 YYZZ= -63.4271 XXYZ= -0.0029 YYXZ= 0.0004 ZZXY= 0.0026 N-N= 2.250040893573D+02 E-N=-9.902948096753D+02 KE= 2.318704729925D+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 0.063903329 -0.053803715 0.000026213 2 6 -0.095211721 -0.076633876 0.000087696 3 6 0.078588456 -0.036635226 0.000061676 4 6 0.007483064 0.086394882 -0.000099413 5 6 -0.113881231 -0.044071088 0.000043589 6 6 -0.014649331 0.082250120 -0.000100688 7 1 0.004514732 0.006635233 -0.000000369 8 1 -0.004043366 0.007098376 -0.000046791 9 1 0.023702012 -0.005781850 0.011832654 10 1 0.006848636 0.023435906 0.011781379 11 1 0.004160656 -0.007110262 0.000013708 12 1 0.007998532 0.000581096 -0.000000590 13 1 0.023732605 -0.005777730 -0.011775314 14 1 0.006853626 0.023418134 -0.011823750 ------------------------------------------------------------------- Cartesian Forces: Max 0.113881231 RMS 0.038436630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132771656 RMS 0.025447837 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=-8.91706615D-02 EMin= 2.15138221D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.05765914 RMS(Int)= 0.00081753 Iteration 2 RMS(Cart)= 0.00100341 RMS(Int)= 0.00029439 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00029439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03961 0.00000 -0.05464 -0.05486 2.58161 R2 2.63584 0.05763 0.00000 0.06773 0.06730 2.70315 R3 2.07796 -0.00800 0.00000 -0.01344 -0.01344 2.06452 R4 2.63562 0.08767 0.00000 0.11667 0.11687 2.75249 R5 2.07805 -0.00817 0.00000 -0.01372 -0.01372 2.06432 R6 2.63697 0.13277 0.00000 0.17872 0.17915 2.81613 R7 2.02201 0.02354 0.00000 0.03654 0.03654 2.05854 R8 2.02201 0.02354 0.00000 0.03653 0.03653 2.05854 R9 2.63584 0.08757 0.00000 0.11657 0.11677 2.75261 R10 2.02201 0.02353 0.00000 0.03652 0.03652 2.05853 R11 2.02201 0.02354 0.00000 0.03653 0.03653 2.05854 R12 2.63643 -0.03959 0.00000 -0.05461 -0.05483 2.58159 R13 2.07825 -0.00824 0.00000 -0.01384 -0.01384 2.06441 R14 2.07795 -0.00800 0.00000 -0.01343 -0.01343 2.06452 A1 2.09437 0.01623 0.00000 0.01783 0.01704 2.11141 A2 2.09435 -0.00873 0.00000 -0.01069 -0.01029 2.08406 A3 2.09447 -0.00750 0.00000 -0.00715 -0.00675 2.08772 A4 2.09455 0.01185 0.00000 0.02614 0.02598 2.12053 A5 2.09406 -0.00588 0.00000 -0.01293 -0.01286 2.08120 A6 2.09458 -0.00597 0.00000 -0.01320 -0.01313 2.08145 A7 2.09429 -0.02809 0.00000 -0.04397 -0.04303 2.05126 A8 1.87080 0.00555 0.00000 0.00353 0.00376 1.87457 A9 1.87080 0.00557 0.00000 0.00360 0.00384 1.87464 A10 1.87080 0.01412 0.00000 0.03474 0.03444 1.90524 A11 1.87080 0.01411 0.00000 0.03471 0.03441 1.90521 A12 1.87700 -0.01097 0.00000 -0.03489 -0.03536 1.84164 A13 2.09429 -0.02809 0.00000 -0.04399 -0.04305 2.05124 A14 1.87080 0.01411 0.00000 0.03471 0.03441 1.90521 A15 1.87080 0.01413 0.00000 0.03475 0.03445 1.90526 A16 1.87080 0.00556 0.00000 0.00357 0.00380 1.87460 A17 1.87080 0.00556 0.00000 0.00356 0.00379 1.87459 A18 1.87700 -0.01097 0.00000 -0.03489 -0.03535 1.84165 A19 2.09448 0.01187 0.00000 0.02617 0.02602 2.12049 A20 2.09459 -0.00598 0.00000 -0.01322 -0.01315 2.08145 A21 2.09411 -0.00589 0.00000 -0.01295 -0.01287 2.08124 A22 2.09440 0.01623 0.00000 0.01783 0.01704 2.11143 A23 2.09453 -0.00751 0.00000 -0.00717 -0.00678 2.08776 A24 2.09426 -0.00872 0.00000 -0.01065 -0.01026 2.08400 D1 0.00056 0.00001 0.00000 -0.00002 -0.00003 0.00054 D2 3.14078 0.00003 0.00000 0.00012 0.00012 3.14089 D3 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D4 -0.00091 0.00002 0.00000 0.00010 0.00010 -0.00081 D5 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D6 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D7 -3.14124 0.00001 0.00000 -0.00001 -0.00001 -3.14125 D8 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00007 D9 -0.00099 0.00001 0.00000 0.00007 0.00006 -0.00093 D10 2.13518 0.00363 0.00000 0.01846 0.01860 2.15378 D11 -2.13717 -0.00361 0.00000 -0.01835 -0.01849 -2.15566 D12 -3.14120 -0.00001 0.00000 -0.00008 -0.00008 -3.14128 D13 -1.00503 0.00361 0.00000 0.01832 0.01846 -0.98657 D14 1.00581 -0.00363 0.00000 -0.01849 -0.01864 0.98717 D15 0.00060 -0.00001 0.00000 -0.00001 -0.00001 0.00058 D16 2.13677 -0.00056 0.00000 0.00318 0.00294 2.13971 D17 -2.13558 0.00054 0.00000 -0.00324 -0.00299 -2.13857 D18 -2.13558 0.00056 0.00000 -0.00319 -0.00295 -2.13853 D19 0.00059 0.00000 0.00000 0.00000 0.00000 0.00060 D20 2.01143 0.00110 0.00000 -0.00642 -0.00593 2.00551 D21 2.13677 -0.00054 0.00000 0.00324 0.00300 2.13976 D22 -2.01024 -0.00110 0.00000 0.00644 0.00595 -2.00430 D23 0.00060 0.00000 0.00000 0.00002 0.00002 0.00061 D24 0.00023 -0.00002 0.00000 -0.00009 -0.00009 0.00014 D25 -3.14158 -0.00001 0.00000 -0.00003 -0.00003 3.14157 D26 -2.13594 -0.00363 0.00000 -0.01847 -0.01861 -2.15455 D27 1.00543 -0.00362 0.00000 -0.01841 -0.01855 0.98688 D28 2.13640 0.00361 0.00000 0.01834 0.01848 2.15489 D29 -1.00541 0.00362 0.00000 0.01840 0.01854 -0.98687 D30 -0.00066 0.00001 0.00000 0.00009 0.00009 -0.00057 D31 3.14138 0.00001 0.00000 0.00005 0.00005 3.14144 D32 3.14116 0.00000 0.00000 0.00003 0.00003 3.14119 D33 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.132772 0.000450 NO RMS Force 0.025448 0.000300 NO Maximum Displacement 0.188757 0.001800 NO RMS Displacement 0.057504 0.001200 NO Predicted change in Energy=-4.510265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013981 2.401004 0.000018 2 6 0 1.351949 2.377714 0.000073 3 6 0 2.134006 3.606513 0.000055 4 6 0 1.388955 4.897128 -0.001252 5 6 0 -0.066309 4.834366 -0.001664 6 6 0 -0.729158 3.639829 -0.000720 7 1 0 -0.566567 1.458561 0.000441 8 1 0 1.869290 1.415590 0.001313 9 1 0 2.791684 3.574189 0.867847 10 1 0 1.689563 5.484379 0.865583 11 1 0 -0.640801 5.763545 -0.002595 12 1 0 -1.821630 3.632615 -0.000920 13 1 0 2.793155 3.573315 -0.866584 14 1 0 1.690107 5.482990 -0.868846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366129 0.000000 3 C 2.463148 1.456557 0.000000 4 C 2.863367 2.519686 1.490231 0.000000 5 C 2.433925 2.836653 2.519724 1.456617 0.000000 6 C 1.430443 2.433916 2.863358 2.463170 1.366121 7 H 1.092497 2.127333 3.450621 3.955731 3.412670 8 H 2.125500 1.092394 2.206857 3.514517 3.928686 9 H 3.162475 2.063352 1.089334 2.114982 3.242255 10 H 3.627460 3.242601 2.114959 1.089327 2.063425 11 H 3.420467 3.928730 3.514591 2.206942 1.092436 12 H 2.187341 3.412680 3.955721 3.450630 2.127288 13 H 3.163120 2.063402 1.089332 2.114961 3.242664 14 H 3.627324 3.242239 2.114995 1.089333 2.063424 6 7 8 9 10 6 C 0.000000 7 H 2.187320 0.000000 8 H 3.420406 2.436235 0.000000 9 H 3.626989 4.062773 2.502247 0.000000 10 H 3.162761 4.695296 4.163449 2.205335 0.000000 11 H 2.125554 4.305625 5.020486 4.163280 2.502452 12 H 1.092495 2.510318 4.305588 4.694766 4.063044 13 H 3.627786 4.063452 2.502508 1.734432 2.805439 14 H 3.162867 4.695132 4.163295 2.805904 1.734430 11 12 13 14 11 H 0.000000 12 H 2.436231 0.000000 13 H 4.163609 4.695650 0.000000 14 H 2.502446 4.063186 2.205353 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 1.273751 0.715655 -0.000029 2 6 0 0.102201 1.418351 -0.000356 3 6 0 -1.189226 0.744724 0.000207 4 6 0 -1.188742 -0.745508 -0.000069 5 6 0 0.103187 -1.418302 -0.000130 6 6 0 1.274236 -0.714787 0.000222 7 1 0 2.223322 1.255898 -0.000064 8 1 0 0.134824 2.510257 0.000126 9 1 0 -1.742687 1.101948 0.867802 10 1 0 -1.742490 -1.103386 0.867063 11 1 0 0.136532 -2.510229 -0.000310 12 1 0 2.224153 -1.254419 0.000311 13 1 0 -1.743678 1.102241 -0.866630 14 1 0 -1.742422 -1.103111 -0.867367 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1732148 5.1383878 2.6601485 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.4207327583 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 8.76D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000005 0.000144 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17064234. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.406475708 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0089 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 0.031906258 -0.025019974 0.000009346 2 6 -0.047529536 -0.027245665 0.000071979 3 6 0.030536560 -0.010675078 0.000008934 4 6 0.005988922 0.031784336 -0.000045052 5 6 -0.047324620 -0.027507840 0.000039449 6 6 -0.005720452 0.040146974 -0.000066186 7 1 0.000839313 0.003316363 0.000002089 8 1 0.000403394 0.003732880 -0.000037183 9 1 0.008477769 -0.000745354 0.003739724 10 1 0.003595661 0.007724264 0.003723594 11 1 0.003448083 -0.001542949 0.000008783 12 1 0.003289707 -0.000937711 0.000000725 13 1 0.008490395 -0.000743946 -0.003719124 14 1 0.003598545 0.007713699 -0.003737078 ------------------------------------------------------------------- Cartesian Forces: Max 0.047529536 RMS 0.016744787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042215313 RMS 0.009577932 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= -4.27D-02 DEPred=-4.51D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1383D-01 Trust test= 9.46D-01 RLast= 3.05D-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 0.04467 0.04689 0.06531 Eigenvalues --- 0.06821 0.10801 0.10826 0.11067 0.13049 Eigenvalues --- 0.15970 0.16000 0.16000 0.16001 0.21892 Eigenvalues --- 0.22000 0.22007 0.33711 0.33722 0.33726 Eigenvalues --- 0.33730 0.37230 0.37230 0.37230 0.37474 Eigenvalues --- 0.42281 0.42316 0.44357 0.46460 0.46472 Eigenvalues --- 0.50580 RFO step: Lambda=-2.26261700D-03 EMin= 2.15147283D-02 Quartic linear search produced a step of 0.79207. Iteration 1 RMS(Cart)= 0.04262654 RMS(Int)= 0.00073978 Iteration 2 RMS(Cart)= 0.00075558 RMS(Int)= 0.00044894 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00044894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58161 -0.02074 -0.04345 -0.02351 -0.06736 2.51425 R2 2.70315 0.02404 0.05331 0.01089 0.06342 2.76657 R3 2.06452 -0.00329 -0.01065 -0.00257 -0.01322 2.05130 R4 2.75249 0.03476 0.09257 0.00937 0.10227 2.85476 R5 2.06432 -0.00310 -0.01087 -0.00127 -0.01214 2.05218 R6 2.81613 0.04222 0.14190 -0.02588 0.11679 2.93292 R7 2.05854 0.00812 0.02894 -0.00122 0.02771 2.08626 R8 2.05854 0.00812 0.02894 -0.00122 0.02771 2.08625 R9 2.75261 0.03472 0.09249 0.00938 0.10220 2.85481 R10 2.05853 0.00812 0.02893 -0.00121 0.02772 2.08625 R11 2.05854 0.00812 0.02894 -0.00122 0.02772 2.08626 R12 2.58159 -0.02073 -0.04343 -0.02351 -0.06733 2.51426 R13 2.06441 -0.00313 -0.01096 -0.00130 -0.01227 2.05214 R14 2.06452 -0.00328 -0.01064 -0.00257 -0.01321 2.05130 A1 2.11141 0.00446 0.01350 -0.00990 0.00221 2.11361 A2 2.08406 -0.00124 -0.00815 0.01780 0.01034 2.09440 A3 2.08772 -0.00321 -0.00535 -0.00789 -0.01255 2.07517 A4 2.12053 0.00617 0.02058 0.01811 0.03841 2.15894 A5 2.08120 -0.00089 -0.01018 0.01500 0.00495 2.08615 A6 2.08145 -0.00528 -0.01040 -0.03310 -0.04336 2.03809 A7 2.05126 -0.01063 -0.03408 -0.00820 -0.04061 2.01065 A8 1.87457 0.00351 0.00298 0.01986 0.02302 1.89759 A9 1.87464 0.00352 0.00304 0.01997 0.02319 1.89782 A10 1.90524 0.00405 0.02728 -0.00554 0.02153 1.92677 A11 1.90521 0.00405 0.02725 -0.00552 0.02154 1.92675 A12 1.84164 -0.00408 -0.02800 -0.02210 -0.05047 1.79117 A13 2.05124 -0.01063 -0.03410 -0.00819 -0.04061 2.01063 A14 1.90521 0.00404 0.02726 -0.00556 0.02150 1.92671 A15 1.90526 0.00405 0.02729 -0.00552 0.02157 1.92682 A16 1.87460 0.00351 0.00301 0.01990 0.02309 1.89769 A17 1.87459 0.00351 0.00300 0.01992 0.02311 1.89770 A18 1.84165 -0.00408 -0.02800 -0.02209 -0.05046 1.79119 A19 2.12049 0.00618 0.02061 0.01811 0.03843 2.15893 A20 2.08145 -0.00528 -0.01041 -0.03308 -0.04335 2.03809 A21 2.08124 -0.00090 -0.01020 0.01497 0.00492 2.08616 A22 2.11143 0.00445 0.01349 -0.00993 0.00218 2.11361 A23 2.08776 -0.00322 -0.00537 -0.00792 -0.01259 2.07516 A24 2.08400 -0.00124 -0.00812 0.01785 0.01041 2.09441 D1 0.00054 0.00000 -0.00002 -0.00034 -0.00037 0.00017 D2 3.14089 0.00002 0.00009 0.00091 0.00101 -3.14128 D3 -3.14116 0.00000 -0.00004 -0.00043 -0.00047 3.14155 D4 -0.00081 0.00001 0.00008 0.00082 0.00091 0.00009 D5 0.00023 0.00000 -0.00002 -0.00035 -0.00037 -0.00013 D6 3.14141 0.00000 0.00001 0.00009 0.00010 3.14152 D7 -3.14125 0.00000 -0.00001 -0.00026 -0.00026 -3.14151 D8 -0.00007 0.00000 0.00002 0.00019 0.00021 0.00014 D9 -0.00093 0.00001 0.00005 0.00053 0.00057 -0.00036 D10 2.15378 0.00069 0.01473 0.00373 0.01853 2.17232 D11 -2.15566 -0.00067 -0.01465 -0.00280 -0.01754 -2.17320 D12 -3.14128 -0.00001 -0.00006 -0.00075 -0.00081 3.14110 D13 -0.98657 0.00067 0.01462 0.00245 0.01716 -0.96941 D14 0.98717 -0.00069 -0.01476 -0.00408 -0.01891 0.96826 D15 0.00058 0.00000 -0.00001 -0.00009 -0.00010 0.00048 D16 2.13971 0.00022 0.00233 0.01604 0.01819 2.15789 D17 -2.13857 -0.00023 -0.00237 -0.01628 -0.01847 -2.15703 D18 -2.13853 -0.00022 -0.00234 -0.01617 -0.01832 -2.15685 D19 0.00060 0.00000 0.00000 -0.00004 -0.00003 0.00056 D20 2.00551 -0.00045 -0.00469 -0.03236 -0.03669 1.96882 D21 2.13976 0.00022 0.00237 0.01616 0.01835 2.15811 D22 -2.00430 0.00045 0.00471 0.03228 0.03664 -1.96766 D23 0.00061 0.00000 0.00001 -0.00003 -0.00002 0.00060 D24 0.00014 -0.00001 -0.00007 -0.00057 -0.00064 -0.00050 D25 3.14157 0.00000 -0.00003 -0.00016 -0.00019 3.14138 D26 -2.15455 -0.00069 -0.01474 -0.00380 -0.01862 -2.17317 D27 0.98688 -0.00068 -0.01469 -0.00339 -0.01817 0.96871 D28 2.15489 0.00067 0.01464 0.00272 0.01745 2.17233 D29 -0.98687 0.00068 0.01469 0.00313 0.01790 -0.96897 D30 -0.00057 0.00001 0.00007 0.00080 0.00088 0.00032 D31 3.14144 0.00001 0.00004 0.00037 0.00041 -3.14133 D32 3.14119 0.00000 0.00003 0.00040 0.00043 -3.14157 D33 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 Item Value Threshold Converged? Maximum Force 0.042215 0.000450 NO RMS Force 0.009578 0.000300 NO Maximum Displacement 0.139662 0.001800 NO RMS Displacement 0.042469 0.001200 NO Predicted change in Energy=-6.765336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018711 2.378913 0.000140 2 6 0 1.311527 2.353295 0.000546 3 6 0 2.173716 3.593765 0.000142 4 6 0 1.397767 4.937906 -0.001305 5 6 0 -0.107641 4.811589 -0.001440 6 6 0 -0.750667 3.646805 -0.000963 7 1 0 -0.579463 1.449469 0.000425 8 1 0 1.828449 1.398246 0.001072 9 1 0 2.861579 3.547533 0.862419 10 1 0 1.701377 5.558285 0.859946 11 1 0 -0.676187 5.736809 -0.002237 12 1 0 -1.835970 3.625970 -0.001336 13 1 0 2.862810 3.546414 -0.861088 14 1 0 1.701674 5.556738 -0.863570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330485 0.000000 3 C 2.506512 1.510675 0.000000 4 C 2.924868 2.586050 1.552035 0.000000 5 C 2.434301 2.838530 2.586056 1.510698 0.000000 6 C 1.464005 2.434300 2.924865 2.506533 1.330490 7 H 1.085500 2.095887 3.489700 4.009817 3.395065 8 H 2.091341 1.085968 2.222502 3.565765 3.924201 9 H 3.225720 2.138152 1.104000 2.195883 3.340713 10 H 3.715693 3.341035 2.195838 1.103994 2.138244 11 H 3.421659 3.924180 3.565752 2.222506 1.085946 12 H 2.203992 3.395061 4.009815 3.489732 2.095903 13 H 3.226133 2.138323 1.103996 2.195866 3.341144 14 H 3.715413 3.340803 2.195925 1.103999 2.138256 6 7 8 9 10 6 C 0.000000 7 H 2.203997 0.000000 8 H 3.421675 2.408457 0.000000 9 H 3.715321 4.121369 2.535490 0.000000 10 H 3.226056 4.777382 4.249674 2.321465 0.000000 11 H 2.091331 4.288432 5.009625 4.249277 2.535358 12 H 1.085502 2.513160 4.288441 4.776944 4.121707 13 H 3.715792 4.121726 2.535320 1.723507 2.891109 14 H 3.225820 4.777001 4.249322 2.891596 1.723517 11 12 13 14 11 H 0.000000 12 H 2.408472 0.000000 13 H 4.249700 4.777450 0.000000 14 H 2.535457 4.121437 2.321561 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 1.281309 0.732039 0.000008 2 6 0 0.142050 1.419265 -0.000038 3 6 0 -1.224818 0.775984 0.000121 4 6 0 -1.224788 -0.776051 -0.000158 5 6 0 0.142138 -1.419265 0.000111 6 6 0 1.281358 -0.731966 0.000006 7 1 0 2.231619 1.256653 -0.000158 8 1 0 0.171830 2.504824 -0.000330 9 1 0 -1.797386 1.160562 0.862142 10 1 0 -1.797834 -1.160902 0.861416 11 1 0 0.171979 -2.504801 0.000130 12 1 0 2.231712 -1.256507 -0.000028 13 1 0 -1.797992 1.160850 -0.861365 14 1 0 -1.797418 -1.160711 -0.862101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0583097 4.9575610 2.5802517 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6100648555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.97D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000012 0.000154 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17064234. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415320512 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0099 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 -0.008248203 0.000101856 -0.000022783 2 6 0.010619327 -0.000921918 -0.000019068 3 6 0.007223885 -0.002708045 0.000016761 4 6 0.001251879 0.007606187 0.000013830 5 6 0.004526308 0.009641633 -0.000024442 6 6 -0.004033731 -0.007190485 0.000022229 7 1 -0.001455170 -0.000774633 0.000002975 8 1 0.002218317 -0.001158958 0.000011807 9 1 -0.003648258 0.000094353 -0.000052743 10 1 -0.001747503 -0.003202481 -0.000050546 11 1 0.000097933 0.002513107 -0.000001960 12 1 -0.001396720 -0.000871016 0.000004793 13 1 -0.003656323 0.000080883 0.000048093 14 1 -0.001751740 -0.003210483 0.000051055 ------------------------------------------------------------------- Cartesian Forces: Max 0.010619327 RMS 0.003630014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011133553 RMS 0.002259547 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= -8.84D-03 DEPred=-6.77D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 8.4853D-01 8.3614D-01 Trust test= 1.31D+00 RLast= 2.79D-01 DXMaxT set to 8.36D-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 0.04527 0.04714 0.06503 Eigenvalues --- 0.06823 0.10588 0.10623 0.10802 0.12880 Eigenvalues --- 0.15627 0.16000 0.16000 0.16001 0.21876 Eigenvalues --- 0.21980 0.22000 0.33682 0.33715 0.33726 Eigenvalues --- 0.33810 0.36166 0.37230 0.37230 0.37230 Eigenvalues --- 0.37623 0.42275 0.44244 0.46465 0.46710 Eigenvalues --- 0.48995 RFO step: Lambda=-7.82117166D-04 EMin= 2.15158198D-02 Quartic linear search produced a step of -0.10744. Iteration 1 RMS(Cart)= 0.00939622 RMS(Int)= 0.00004749 Iteration 2 RMS(Cart)= 0.00004960 RMS(Int)= 0.00002235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51425 0.01113 0.00724 0.01458 0.02184 2.53609 R2 2.76657 0.00280 -0.00681 0.01259 0.00582 2.77239 R3 2.05130 0.00141 0.00142 0.00236 0.00378 2.05508 R4 2.85476 -0.00072 -0.01099 0.00978 -0.00123 2.85353 R5 2.05218 0.00208 0.00130 0.00421 0.00552 2.05770 R6 2.93292 0.00331 -0.01255 0.01982 0.00723 2.94015 R7 2.08626 -0.00232 -0.00298 -0.00249 -0.00547 2.08079 R8 2.08625 -0.00232 -0.00298 -0.00250 -0.00548 2.08077 R9 2.85481 -0.00073 -0.01098 0.00975 -0.00125 2.85356 R10 2.08625 -0.00232 -0.00298 -0.00250 -0.00547 2.08077 R11 2.08626 -0.00232 -0.00298 -0.00250 -0.00548 2.08078 R12 2.51426 0.01113 0.00723 0.01457 0.02182 2.53609 R13 2.05214 0.00209 0.00132 0.00424 0.00556 2.05770 R14 2.05130 0.00141 0.00142 0.00236 0.00378 2.05508 A1 2.11361 -0.00002 -0.00024 0.00231 0.00214 2.11576 A2 2.09440 0.00088 -0.00111 0.00463 0.00349 2.09788 A3 2.07517 -0.00086 0.00135 -0.00694 -0.00563 2.06955 A4 2.15894 -0.00222 -0.00413 -0.00414 -0.00826 2.15068 A5 2.08615 0.00254 -0.00053 0.01212 0.01158 2.09774 A6 2.03809 -0.00033 0.00466 -0.00798 -0.00333 2.03477 A7 2.01065 0.00223 0.00436 0.00183 0.00610 2.01675 A8 1.89759 -0.00105 -0.00247 -0.00492 -0.00739 1.89020 A9 1.89782 -0.00107 -0.00249 -0.00507 -0.00756 1.89026 A10 1.92677 -0.00108 -0.00231 -0.00376 -0.00607 1.92070 A11 1.92675 -0.00107 -0.00231 -0.00372 -0.00603 1.92071 A12 1.79117 0.00200 0.00542 0.01733 0.02277 1.81394 A13 2.01063 0.00223 0.00436 0.00184 0.00612 2.01675 A14 1.92671 -0.00107 -0.00231 -0.00371 -0.00602 1.92069 A15 1.92682 -0.00108 -0.00232 -0.00378 -0.00609 1.92073 A16 1.89769 -0.00106 -0.00248 -0.00497 -0.00745 1.89024 A17 1.89770 -0.00106 -0.00248 -0.00501 -0.00750 1.89021 A18 1.79119 0.00200 0.00542 0.01732 0.02276 1.81395 A19 2.15893 -0.00221 -0.00413 -0.00414 -0.00825 2.15068 A20 2.03809 -0.00033 0.00466 -0.00798 -0.00333 2.03477 A21 2.08616 0.00254 -0.00053 0.01212 0.01158 2.09774 A22 2.11361 -0.00002 -0.00023 0.00231 0.00215 2.11576 A23 2.07516 -0.00086 0.00135 -0.00694 -0.00562 2.06954 A24 2.09441 0.00087 -0.00112 0.00463 0.00347 2.09789 D1 0.00017 0.00000 0.00004 -0.00010 -0.00006 0.00012 D2 -3.14128 -0.00001 -0.00011 -0.00030 -0.00041 3.14149 D3 3.14155 0.00000 0.00005 0.00018 0.00024 -3.14140 D4 0.00009 0.00000 -0.00010 -0.00002 -0.00012 -0.00002 D5 -0.00013 0.00001 0.00004 0.00031 0.00035 0.00021 D6 3.14152 0.00000 -0.00001 0.00019 0.00018 -3.14149 D7 -3.14151 0.00000 0.00003 0.00003 0.00006 -3.14146 D8 0.00014 0.00000 -0.00002 -0.00009 -0.00011 0.00003 D9 -0.00036 0.00000 -0.00006 -0.00009 -0.00015 -0.00051 D10 2.17232 -0.00064 -0.00199 -0.00768 -0.00967 2.16265 D11 -2.17320 0.00064 0.00188 0.00758 0.00946 -2.16373 D12 3.14110 0.00000 0.00009 0.00011 0.00020 3.14129 D13 -0.96941 -0.00064 -0.00184 -0.00748 -0.00932 -0.97874 D14 0.96826 0.00064 0.00203 0.00778 0.00981 0.97807 D15 0.00048 0.00000 0.00001 0.00008 0.00009 0.00058 D16 2.15789 -0.00060 -0.00195 -0.00820 -0.01016 2.14774 D17 -2.15703 0.00061 0.00198 0.00848 0.01046 -2.14658 D18 -2.15685 0.00060 0.00197 0.00834 0.01031 -2.14654 D19 0.00056 0.00000 0.00000 0.00005 0.00006 0.00062 D20 1.96882 0.00120 0.00394 0.01673 0.02067 1.98949 D21 2.15811 -0.00061 -0.00197 -0.00835 -0.01032 2.14779 D22 -1.96766 -0.00120 -0.00394 -0.01664 -0.02057 -1.98823 D23 0.00060 0.00000 0.00000 0.00004 0.00004 0.00064 D24 -0.00050 0.00000 0.00007 0.00012 0.00019 -0.00031 D25 3.14138 0.00000 0.00002 -0.00003 -0.00001 3.14137 D26 -2.17317 0.00064 0.00200 0.00769 0.00969 -2.16348 D27 0.96871 0.00064 0.00195 0.00754 0.00949 0.97820 D28 2.17233 -0.00064 -0.00187 -0.00757 -0.00944 2.16289 D29 -0.96897 -0.00064 -0.00192 -0.00772 -0.00964 -0.97861 D30 0.00032 -0.00001 -0.00009 -0.00031 -0.00041 -0.00009 D31 -3.14133 -0.00001 -0.00004 -0.00020 -0.00024 -3.14158 D32 -3.14157 -0.00001 -0.00005 -0.00017 -0.00021 3.14140 D33 -0.00003 0.00000 0.00000 -0.00005 -0.00004 -0.00008 Item Value Threshold Converged? Maximum Force 0.011134 0.000450 NO RMS Force 0.002260 0.000300 NO Maximum Displacement 0.039193 0.001800 NO RMS Displacement 0.009402 0.001200 NO Predicted change in Energy=-5.043575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019871 2.376462 -0.000014 2 6 0 1.321863 2.347744 0.000401 3 6 0 2.176088 3.592925 0.000173 4 6 0 1.398216 4.940373 -0.001299 5 6 0 -0.107276 4.823306 -0.001520 6 6 0 -0.753363 3.647024 -0.000875 7 1 0 -0.586893 1.448481 0.000357 8 1 0 1.849189 1.395062 0.001135 9 1 0 2.852358 3.548429 0.867994 10 1 0 1.697518 5.549941 0.865454 11 1 0 -0.668581 5.756372 -0.002332 12 1 0 -1.840531 3.620043 -0.001088 13 1 0 2.853676 3.547281 -0.866546 14 1 0 1.697867 5.548295 -0.869091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342041 0.000000 3 C 2.510382 1.510025 0.000000 4 C 2.929951 2.593754 1.555861 0.000000 5 C 2.448405 2.858470 2.593760 1.510037 0.000000 6 C 1.467085 2.448406 2.929950 2.510387 1.342039 7 H 1.087502 2.109981 3.497527 4.016711 3.408736 8 H 2.111050 1.088887 2.222040 3.573879 3.947229 9 H 3.221279 2.129971 1.101105 2.192648 3.337783 10 H 3.710718 3.338188 2.192636 1.101098 2.130005 11 H 3.441601 3.947229 3.573885 2.222050 1.088887 12 H 2.204835 3.408736 4.016710 3.497535 2.109979 13 H 3.221641 2.130009 1.101096 2.192652 3.338225 14 H 3.710316 3.337802 2.192667 1.101100 2.129983 6 7 8 9 10 6 C 0.000000 7 H 2.204836 0.000000 8 H 3.441600 2.436668 0.000000 9 H 3.710239 4.122016 2.528790 0.000000 10 H 3.221558 4.773771 4.246536 2.310782 0.000000 11 H 2.111051 4.308665 5.035891 4.246114 2.528654 12 H 1.087502 2.507447 4.308663 4.773220 4.122279 13 H 3.710804 4.122377 2.528618 1.734541 2.889148 14 H 3.221360 4.773315 4.246120 2.889598 1.734546 11 12 13 14 11 H 0.000000 12 H 2.436671 0.000000 13 H 4.246557 4.773876 0.000000 14 H 2.528763 4.122116 2.310836 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 1.284785 0.733617 -0.000081 2 6 0 0.137100 1.429241 -0.000116 3 6 0 -1.225207 0.777861 0.000188 4 6 0 -1.225121 -0.778000 -0.000161 5 6 0 0.137271 -1.429229 0.000027 6 6 0 1.284871 -0.733469 0.000117 7 1 0 2.239779 1.253855 -0.000129 8 1 0 0.156656 2.517953 -0.000171 9 1 0 -1.788623 1.155102 0.867762 10 1 0 -1.789031 -1.155680 0.866892 11 1 0 0.156950 -2.517938 0.000001 12 1 0 2.239928 -1.253592 0.000236 13 1 0 -1.789270 1.155502 -0.866779 14 1 0 -1.788589 -1.155333 -0.867655 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0124508 4.9488172 2.5669193 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0463534602 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 -0.000014 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17064234. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415836004 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002542369 0.000245308 0.000007976 2 6 -0.002622430 -0.000466808 0.000004442 3 6 0.003214625 -0.001810617 0.000005720 4 6 0.000032404 0.003687937 -0.000007039 5 6 -0.001708657 -0.002035340 0.000004245 6 6 0.001482128 0.002076756 -0.000008145 7 1 -0.000218310 0.000173024 -0.000003226 8 1 0.000064167 0.000223752 -0.000003376 9 1 -0.001154833 0.000233921 -0.000130154 10 1 -0.000372659 -0.001115768 -0.000130161 11 1 0.000225836 -0.000056408 0.000004345 12 1 0.000040524 -0.000275448 -0.000000596 13 1 -0.001152770 0.000236615 0.000127900 14 1 -0.000372394 -0.001116923 0.000128070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687937 RMS 0.001197998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347345 RMS 0.000525217 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.15D-04 DEPred=-5.04D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 1.4062D+00 2.1769D-01 Trust test= 1.02D+00 RLast= 7.26D-02 DXMaxT set to 8.36D-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 0.04546 0.04740 0.05773 Eigenvalues --- 0.06524 0.10593 0.10618 0.10769 0.12882 Eigenvalues --- 0.15257 0.16000 0.16000 0.16004 0.21404 Eigenvalues --- 0.21923 0.22000 0.33673 0.33715 0.33726 Eigenvalues --- 0.33733 0.35818 0.36829 0.37230 0.37230 Eigenvalues --- 0.37230 0.42334 0.44661 0.46464 0.46494 Eigenvalues --- 0.60889 RFO step: Lambda=-7.67880788D-05 EMin= 2.15156193D-02 Quartic linear search produced a step of 0.01307. Iteration 1 RMS(Cart)= 0.00240397 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53609 -0.00235 0.00029 -0.00415 -0.00387 2.53222 R2 2.77239 -0.00006 0.00008 0.00044 0.00051 2.77290 R3 2.05508 -0.00003 0.00005 0.00010 0.00015 2.05523 R4 2.85353 0.00002 -0.00002 0.00106 0.00104 2.85457 R5 2.05770 -0.00016 0.00007 -0.00015 -0.00008 2.05762 R6 2.94015 0.00141 0.00009 0.00540 0.00549 2.94564 R7 2.08079 -0.00082 -0.00007 -0.00246 -0.00253 2.07826 R8 2.08077 -0.00082 -0.00007 -0.00246 -0.00253 2.07824 R9 2.85356 0.00001 -0.00002 0.00104 0.00103 2.85458 R10 2.08077 -0.00082 -0.00007 -0.00246 -0.00253 2.07824 R11 2.08078 -0.00082 -0.00007 -0.00245 -0.00252 2.07825 R12 2.53609 -0.00234 0.00029 -0.00415 -0.00386 2.53222 R13 2.05770 -0.00016 0.00007 -0.00015 -0.00008 2.05762 R14 2.05508 -0.00003 0.00005 0.00010 0.00015 2.05523 A1 2.11576 0.00054 0.00003 0.00171 0.00174 2.11749 A2 2.09788 0.00001 0.00005 0.00140 0.00145 2.09933 A3 2.06955 -0.00055 -0.00007 -0.00311 -0.00318 2.06636 A4 2.15068 -0.00024 -0.00011 -0.00117 -0.00128 2.14940 A5 2.09774 0.00029 0.00015 0.00242 0.00257 2.10030 A6 2.03477 -0.00005 -0.00004 -0.00124 -0.00128 2.03348 A7 2.01675 -0.00031 0.00008 -0.00054 -0.00046 2.01629 A8 1.89020 0.00014 -0.00010 -0.00073 -0.00083 1.88937 A9 1.89026 0.00014 -0.00010 -0.00073 -0.00083 1.88943 A10 1.92070 -0.00019 -0.00008 -0.00300 -0.00308 1.91761 A11 1.92071 -0.00019 -0.00008 -0.00302 -0.00311 1.91761 A12 1.81394 0.00050 0.00030 0.00914 0.00944 1.82337 A13 2.01675 -0.00030 0.00008 -0.00053 -0.00046 2.01629 A14 1.92069 -0.00019 -0.00008 -0.00302 -0.00310 1.91759 A15 1.92073 -0.00019 -0.00008 -0.00301 -0.00310 1.91764 A16 1.89024 0.00014 -0.00010 -0.00073 -0.00083 1.88941 A17 1.89021 0.00014 -0.00010 -0.00072 -0.00082 1.88938 A18 1.81395 0.00049 0.00030 0.00913 0.00943 1.82338 A19 2.15068 -0.00023 -0.00011 -0.00117 -0.00128 2.14940 A20 2.03477 -0.00005 -0.00004 -0.00124 -0.00129 2.03348 A21 2.09774 0.00029 0.00015 0.00241 0.00256 2.10031 A22 2.11576 0.00054 0.00003 0.00171 0.00174 2.11749 A23 2.06954 -0.00055 -0.00007 -0.00311 -0.00318 2.06636 A24 2.09789 0.00001 0.00005 0.00140 0.00145 2.09933 D1 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D2 3.14149 0.00000 -0.00001 0.00006 0.00006 3.14155 D3 -3.14140 0.00000 0.00000 -0.00010 -0.00009 -3.14149 D4 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00005 D5 0.00021 0.00000 0.00000 -0.00004 -0.00003 0.00018 D6 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D7 -3.14146 0.00000 0.00000 0.00005 0.00005 -3.14141 D8 0.00003 0.00000 0.00000 0.00008 0.00008 0.00011 D9 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D10 2.16265 -0.00036 -0.00013 -0.00493 -0.00506 2.15759 D11 -2.16373 0.00036 0.00012 0.00497 0.00510 -2.15864 D12 3.14129 0.00000 0.00000 -0.00006 -0.00006 3.14123 D13 -0.97874 -0.00036 -0.00012 -0.00500 -0.00512 -0.98386 D14 0.97807 0.00036 0.00013 0.00490 0.00503 0.98310 D15 0.00058 0.00000 0.00000 0.00004 0.00004 0.00062 D16 2.14774 -0.00019 -0.00013 -0.00377 -0.00390 2.14384 D17 -2.14658 0.00019 0.00014 0.00383 0.00397 -2.14261 D18 -2.14654 0.00019 0.00013 0.00383 0.00397 -2.14258 D19 0.00062 0.00000 0.00000 0.00003 0.00003 0.00065 D20 1.98949 0.00038 0.00027 0.00763 0.00789 1.99738 D21 2.14779 -0.00019 -0.00013 -0.00378 -0.00391 2.14388 D22 -1.98823 -0.00038 -0.00027 -0.00758 -0.00785 -1.99608 D23 0.00064 0.00000 0.00000 0.00002 0.00002 0.00066 D24 -0.00031 0.00000 0.00000 -0.00009 -0.00009 -0.00040 D25 3.14137 0.00000 0.00000 -0.00008 -0.00008 3.14129 D26 -2.16348 0.00036 0.00013 0.00487 0.00500 -2.15849 D27 0.97820 0.00036 0.00012 0.00487 0.00500 0.98320 D28 2.16289 -0.00036 -0.00012 -0.00503 -0.00515 2.15774 D29 -0.97861 -0.00036 -0.00013 -0.00503 -0.00515 -0.98376 D30 -0.00009 0.00000 -0.00001 0.00009 0.00008 -0.00001 D31 -3.14158 0.00000 0.00000 0.00006 0.00005 -3.14152 D32 3.14140 0.00000 0.00000 0.00008 0.00008 3.14148 D33 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.006593 0.001800 NO RMS Displacement 0.002404 0.001200 NO Predicted change in Energy=-3.841400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017307 2.377784 0.000001 2 6 0 1.322328 2.346781 0.000436 3 6 0 2.177434 3.592026 0.000194 4 6 0 1.398107 4.941989 -0.001318 5 6 0 -0.107872 4.824190 -0.001496 6 6 0 -0.750935 3.648582 -0.000884 7 1 0 -0.587322 1.451547 0.000295 8 1 0 1.850423 1.394574 0.001134 9 1 0 2.848869 3.548977 0.870141 10 1 0 1.696253 5.546686 0.867543 11 1 0 -0.668385 5.757684 -0.002252 12 1 0 -1.838089 3.618139 -0.001113 13 1 0 2.850187 3.547802 -0.868665 14 1 0 1.696569 5.544977 -0.871266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339994 0.000000 3 C 2.508241 1.510576 0.000000 4 C 2.928916 2.596315 1.558767 0.000000 5 C 2.448083 2.860600 2.596316 1.510580 0.000000 6 C 1.467357 2.448082 2.928915 2.508243 1.339994 7 H 1.087581 2.109078 3.496502 4.015610 3.406552 8 H 2.110715 1.088845 2.221651 3.576136 3.949328 9 H 3.216179 2.128847 1.099766 2.191947 3.335902 10 H 3.705518 3.336328 2.191923 1.099759 2.128873 11 H 3.442039 3.949330 3.576139 2.221655 1.088846 12 H 2.203118 3.406551 4.015608 3.496505 2.109078 13 H 3.216527 2.128883 1.099758 2.191936 3.336355 14 H 3.705076 3.335922 2.191961 1.099765 2.128859 6 7 8 9 10 6 C 0.000000 7 H 2.203119 0.000000 8 H 3.442036 2.438411 0.000000 9 H 3.705022 4.118647 2.528542 0.000000 10 H 3.216472 4.768333 4.244346 2.306376 0.000000 11 H 2.110718 4.306901 5.037969 4.243882 2.528354 12 H 1.087581 2.501708 4.306898 4.767750 4.118911 13 H 3.705574 4.118962 2.528334 1.738807 2.888169 14 H 3.216233 4.767803 4.243890 2.888652 1.738810 11 12 13 14 11 H 0.000000 12 H 2.438414 0.000000 13 H 4.244360 4.768388 0.000000 14 H 2.528524 4.118699 2.306415 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 1.282742 0.733687 -0.000075 2 6 0 0.138052 1.430300 -0.000095 3 6 0 -1.225083 0.779376 0.000196 4 6 0 -1.225075 -0.779391 -0.000184 5 6 0 0.138072 -1.430300 0.000049 6 6 0 1.282752 -0.733670 0.000105 7 1 0 2.239484 1.250869 -0.000199 8 1 0 0.156762 2.518984 -0.000188 9 1 0 -1.785017 1.152980 0.869897 10 1 0 -1.785569 -1.153396 0.868974 11 1 0 0.156793 -2.518985 0.000082 12 1 0 2.239500 -1.250839 0.000209 13 1 0 -1.785649 1.153394 -0.868910 14 1 0 -1.785065 -1.153020 -0.869836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0063616 4.9568866 2.5678776 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0930730993 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17064234. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415881739 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290987 0.000021230 -0.000000197 2 6 -0.000493970 -0.000003167 0.000001272 3 6 0.000936736 -0.000813245 0.000003001 4 6 -0.000238699 0.001216972 -0.000001749 5 6 -0.000247998 -0.000425604 0.000001922 6 6 0.000163421 0.000241557 -0.000003392 7 1 -0.000081139 0.000081237 -0.000000177 8 1 -0.000060095 0.000100723 -0.000001601 9 1 -0.000186310 0.000114452 -0.000061237 10 1 0.000007965 -0.000216293 -0.000062822 11 1 0.000057449 -0.000103309 0.000001903 12 1 0.000029730 -0.000110827 0.000000898 13 1 -0.000184455 0.000115345 0.000061885 14 1 0.000006378 -0.000219071 0.000060294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216972 RMS 0.000308336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651884 RMS 0.000127899 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.57D-05 DEPred=-3.84D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 1.4062D+00 8.2147D-02 Trust test= 1.19D+00 RLast= 2.74D-02 DXMaxT set to 8.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04565 0.04761 0.05292 Eigenvalues --- 0.06541 0.10350 0.10568 0.10594 0.12865 Eigenvalues --- 0.14939 0.16000 0.16000 0.16012 0.21940 Eigenvalues --- 0.22000 0.22302 0.33570 0.33714 0.33726 Eigenvalues --- 0.33736 0.34118 0.37230 0.37230 0.37230 Eigenvalues --- 0.37476 0.42346 0.44783 0.46221 0.46465 Eigenvalues --- 0.59963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.42121010D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23386 -0.23386 Iteration 1 RMS(Cart)= 0.00063853 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53222 -0.00032 -0.00090 0.00022 -0.00069 2.53154 R2 2.77290 -0.00021 0.00012 -0.00043 -0.00031 2.77259 R3 2.05523 -0.00003 0.00003 -0.00007 -0.00003 2.05520 R4 2.85457 0.00012 0.00024 0.00048 0.00072 2.85530 R5 2.05762 -0.00012 -0.00002 -0.00030 -0.00032 2.05730 R6 2.94564 0.00065 0.00128 0.00138 0.00267 2.94831 R7 2.07826 -0.00017 -0.00059 -0.00012 -0.00071 2.07755 R8 2.07824 -0.00017 -0.00059 -0.00012 -0.00071 2.07754 R9 2.85458 0.00012 0.00024 0.00048 0.00072 2.85530 R10 2.07824 -0.00017 -0.00059 -0.00011 -0.00071 2.07754 R11 2.07825 -0.00017 -0.00059 -0.00012 -0.00071 2.07755 R12 2.53222 -0.00032 -0.00090 0.00022 -0.00069 2.53153 R13 2.05762 -0.00012 -0.00002 -0.00031 -0.00032 2.05730 R14 2.05523 -0.00003 0.00003 -0.00007 -0.00003 2.05520 A1 2.11749 0.00007 0.00041 -0.00025 0.00016 2.11765 A2 2.09933 0.00008 0.00034 0.00072 0.00105 2.10038 A3 2.06636 -0.00015 -0.00074 -0.00047 -0.00121 2.06515 A4 2.14940 0.00011 -0.00030 0.00084 0.00054 2.14994 A5 2.10030 -0.00006 0.00060 -0.00055 0.00005 2.10036 A6 2.03348 -0.00005 -0.00030 -0.00030 -0.00060 2.03289 A7 2.01629 -0.00019 -0.00011 -0.00060 -0.00070 2.01559 A8 1.88937 0.00012 -0.00019 0.00082 0.00063 1.88999 A9 1.88943 0.00012 -0.00019 0.00081 0.00061 1.89004 A10 1.91761 -0.00004 -0.00072 -0.00045 -0.00117 1.91645 A11 1.91761 -0.00004 -0.00073 -0.00045 -0.00118 1.91643 A12 1.82337 0.00006 0.00221 -0.00005 0.00215 1.82552 A13 2.01629 -0.00019 -0.00011 -0.00060 -0.00070 2.01559 A14 1.91759 -0.00004 -0.00073 -0.00045 -0.00117 1.91642 A15 1.91764 -0.00004 -0.00072 -0.00045 -0.00118 1.91646 A16 1.88941 0.00012 -0.00019 0.00082 0.00062 1.89003 A17 1.88938 0.00012 -0.00019 0.00082 0.00062 1.89000 A18 1.82338 0.00006 0.00221 -0.00006 0.00215 1.82553 A19 2.14940 0.00012 -0.00030 0.00084 0.00055 2.14994 A20 2.03348 -0.00005 -0.00030 -0.00029 -0.00060 2.03289 A21 2.10031 -0.00006 0.00060 -0.00055 0.00005 2.10036 A22 2.11749 0.00007 0.00041 -0.00025 0.00016 2.11765 A23 2.06636 -0.00015 -0.00074 -0.00047 -0.00121 2.06515 A24 2.09933 0.00008 0.00034 0.00072 0.00105 2.10038 D1 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D2 3.14155 0.00000 0.00001 -0.00001 0.00001 3.14155 D3 -3.14149 0.00000 -0.00002 0.00001 -0.00001 -3.14150 D4 -0.00005 0.00000 -0.00001 0.00003 0.00003 -0.00002 D5 0.00018 0.00000 -0.00001 0.00003 0.00002 0.00020 D6 -3.14149 0.00000 0.00000 0.00005 0.00005 -3.14144 D7 -3.14141 0.00000 0.00001 -0.00001 0.00000 -3.14140 D8 0.00011 0.00000 0.00002 0.00001 0.00003 0.00014 D9 -0.00051 0.00000 0.00000 -0.00002 -0.00001 -0.00052 D10 2.15759 -0.00009 -0.00118 -0.00038 -0.00156 2.15603 D11 -2.15864 0.00009 0.00119 0.00037 0.00156 -2.15708 D12 3.14123 0.00000 -0.00001 -0.00003 -0.00005 3.14118 D13 -0.98386 -0.00009 -0.00120 -0.00040 -0.00159 -0.98545 D14 0.98310 0.00009 0.00118 0.00035 0.00153 0.98463 D15 0.00062 0.00000 0.00001 0.00005 0.00006 0.00068 D16 2.14384 -0.00001 -0.00091 0.00034 -0.00057 2.14327 D17 -2.14261 0.00001 0.00093 -0.00024 0.00069 -2.14192 D18 -2.14258 0.00001 0.00093 -0.00025 0.00068 -2.14190 D19 0.00065 0.00000 0.00001 0.00004 0.00005 0.00070 D20 1.99738 0.00002 0.00185 -0.00053 0.00131 1.99870 D21 2.14388 -0.00001 -0.00091 0.00032 -0.00059 2.14329 D22 -1.99608 -0.00002 -0.00184 0.00061 -0.00122 -1.99730 D23 0.00066 0.00000 0.00000 0.00004 0.00004 0.00070 D24 -0.00040 0.00000 -0.00002 -0.00005 -0.00007 -0.00046 D25 3.14129 0.00000 -0.00002 -0.00004 -0.00006 3.14123 D26 -2.15849 0.00009 0.00117 0.00032 0.00149 -2.15700 D27 0.98320 0.00009 0.00117 0.00032 0.00149 0.98469 D28 2.15774 -0.00010 -0.00121 -0.00042 -0.00163 2.15611 D29 -0.98376 -0.00009 -0.00120 -0.00042 -0.00162 -0.98539 D30 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 D31 -3.14152 0.00000 0.00001 -0.00001 0.00000 -3.14152 D32 3.14148 0.00000 0.00002 0.00000 0.00002 3.14151 D33 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.002430 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-2.984396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017171 2.377958 -0.000022 2 6 0 1.322096 2.346750 0.000441 3 6 0 2.178294 3.591708 0.000217 4 6 0 1.398261 4.942893 -0.001334 5 6 0 -0.108014 4.824004 -0.001480 6 6 0 -0.750716 3.648613 -0.000888 7 1 0 -0.588301 1.452428 0.000254 8 1 0 1.850006 1.394635 0.001119 9 1 0 2.848604 3.549578 0.870603 10 1 0 1.696658 5.546211 0.867926 11 1 0 -0.668539 5.757290 -0.002200 12 1 0 -1.837816 3.616853 -0.001089 13 1 0 2.849956 3.548387 -0.869059 14 1 0 1.696942 5.544432 -0.871737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339631 0.000000 3 C 2.508637 1.510959 0.000000 4 C 2.929563 2.597260 1.560178 0.000000 5 C 2.447733 2.860420 2.597261 1.510960 0.000000 6 C 1.467192 2.447733 2.929563 2.508637 1.339630 7 H 1.087564 2.109367 3.497223 4.016189 3.405613 8 H 2.110279 1.088675 2.221465 3.576900 3.948977 9 H 3.216108 2.129367 1.099392 2.192053 3.335609 10 H 3.705182 3.336072 2.192026 1.099385 2.129388 11 H 3.441536 3.948977 3.576900 2.221465 1.088675 12 H 2.202183 3.405614 4.016189 3.497224 2.109366 13 H 3.216449 2.129394 1.099385 2.192034 3.336088 14 H 3.704677 3.335622 2.192061 1.099391 2.129374 6 7 8 9 10 6 C 0.000000 7 H 2.202183 0.000000 8 H 3.441537 2.438992 0.000000 9 H 3.704647 4.119207 2.529226 0.000000 10 H 3.216420 4.767909 4.243873 2.305110 0.000000 11 H 2.110279 4.305611 5.037445 4.243357 2.528998 12 H 1.087564 2.499205 4.305611 4.767275 4.119480 13 H 3.705213 4.119509 2.528983 1.739663 2.887649 14 H 3.216137 4.767305 4.243362 2.888169 1.739664 11 12 13 14 11 H 0.000000 12 H 2.438992 0.000000 13 H 4.243879 4.767941 0.000000 14 H 2.529211 4.119236 2.305134 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 1.282667 0.733605 -0.000091 2 6 0 0.138398 1.430211 -0.000086 3 6 0 -1.225539 0.780080 0.000214 4 6 0 -1.225529 -0.780098 -0.000208 5 6 0 0.138420 -1.430209 0.000063 6 6 0 1.282678 -0.733587 0.000105 7 1 0 2.240020 1.249619 -0.000227 8 1 0 0.157221 2.518723 -0.000197 9 1 0 -1.784963 1.152324 0.870354 10 1 0 -1.785555 -1.152786 0.869345 11 1 0 0.157257 -2.518721 0.000129 12 1 0 2.240038 -1.249586 0.000239 13 1 0 -1.785607 1.152772 -0.869309 14 1 0 -1.784981 -1.152361 -0.870320 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0060921 4.9553289 2.5674669 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0824834514 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_DFT_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17064234. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415884874 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055965 0.000056805 0.000000471 2 6 0.000061749 0.000084809 -0.000000814 3 6 0.000041287 -0.000291142 0.000001078 4 6 -0.000232090 0.000181048 -0.000000391 5 6 0.000105008 0.000011394 0.000001385 6 6 0.000021055 -0.000077124 -0.000001334 7 1 0.000025921 -0.000005429 -0.000000442 8 1 -0.000015375 -0.000030936 -0.000000590 9 1 0.000020399 0.000004984 -0.000003089 10 1 0.000016689 0.000017471 -0.000005673 11 1 -0.000034558 0.000002219 0.000001375 12 1 0.000008293 0.000025125 0.000000258 13 1 0.000022917 0.000006029 0.000005164 14 1 0.000014671 0.000014749 0.000002601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291142 RMS 0.000071368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248560 RMS 0.000035087 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= -3.13D-06 DEPred=-2.98D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-03 DXNew= 1.4062D+00 2.3150D-02 Trust test= 1.05D+00 RLast= 7.72D-03 DXMaxT set to 8.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04572 0.04768 0.05462 Eigenvalues --- 0.06547 0.10078 0.10555 0.10584 0.12858 Eigenvalues --- 0.15425 0.15983 0.16000 0.16000 0.21944 Eigenvalues --- 0.22000 0.22122 0.31377 0.33714 0.33726 Eigenvalues --- 0.33737 0.34020 0.37230 0.37230 0.37230 Eigenvalues --- 0.37272 0.42347 0.43379 0.46333 0.46465 Eigenvalues --- 0.61706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.42119297D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07062 -0.07730 0.00668 Iteration 1 RMS(Cart)= 0.00012181 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53154 0.00001 -0.00002 0.00000 -0.00002 2.53151 R2 2.77259 -0.00005 -0.00003 -0.00009 -0.00011 2.77248 R3 2.05520 -0.00001 0.00000 -0.00002 -0.00003 2.05517 R4 2.85530 -0.00008 0.00004 -0.00018 -0.00014 2.85516 R5 2.05730 0.00002 -0.00002 0.00008 0.00006 2.05735 R6 2.94831 0.00025 0.00015 0.00053 0.00068 2.94899 R7 2.07755 0.00001 -0.00003 0.00002 -0.00002 2.07753 R8 2.07754 0.00001 -0.00003 0.00002 -0.00002 2.07752 R9 2.85530 -0.00008 0.00004 -0.00018 -0.00014 2.85516 R10 2.07754 0.00001 -0.00003 0.00002 -0.00002 2.07752 R11 2.07755 0.00001 -0.00003 0.00002 -0.00002 2.07753 R12 2.53153 0.00001 -0.00002 0.00000 -0.00002 2.53151 R13 2.05730 0.00002 -0.00002 0.00008 0.00006 2.05735 R14 2.05520 -0.00001 0.00000 -0.00002 -0.00003 2.05517 A1 2.11765 0.00002 0.00000 0.00007 0.00007 2.11772 A2 2.10038 -0.00004 0.00006 -0.00021 -0.00014 2.10024 A3 2.06515 0.00001 -0.00006 0.00014 0.00007 2.06522 A4 2.14994 0.00000 0.00005 -0.00004 0.00001 2.14995 A5 2.10036 -0.00003 -0.00001 -0.00014 -0.00015 2.10020 A6 2.03289 0.00003 -0.00003 0.00018 0.00015 2.03303 A7 2.01559 -0.00002 -0.00005 -0.00003 -0.00008 2.01551 A8 1.88999 0.00001 0.00005 0.00008 0.00013 1.89012 A9 1.89004 0.00001 0.00005 0.00007 0.00012 1.89016 A10 1.91645 0.00001 -0.00006 0.00000 -0.00007 1.91638 A11 1.91643 0.00001 -0.00006 -0.00001 -0.00007 1.91636 A12 1.82552 -0.00001 0.00009 -0.00011 -0.00002 1.82550 A13 2.01559 -0.00002 -0.00005 -0.00003 -0.00008 2.01551 A14 1.91642 0.00001 -0.00006 -0.00001 -0.00007 1.91635 A15 1.91646 0.00001 -0.00006 -0.00001 -0.00007 1.91639 A16 1.89003 0.00001 0.00005 0.00007 0.00012 1.89015 A17 1.89000 0.00001 0.00005 0.00007 0.00012 1.89013 A18 1.82553 -0.00001 0.00009 -0.00011 -0.00002 1.82550 A19 2.14994 0.00000 0.00005 -0.00004 0.00001 2.14995 A20 2.03289 0.00003 -0.00003 0.00018 0.00015 2.03303 A21 2.10036 -0.00003 -0.00001 -0.00014 -0.00015 2.10020 A22 2.11765 0.00002 0.00000 0.00007 0.00007 2.11772 A23 2.06515 0.00001 -0.00006 0.00014 0.00007 2.06522 A24 2.10038 -0.00004 0.00006 -0.00021 -0.00014 2.10024 D1 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D2 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D3 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D4 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 D5 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D6 -3.14144 0.00000 0.00000 0.00002 0.00002 -3.14142 D7 -3.14140 0.00000 0.00000 0.00002 0.00002 -3.14139 D8 0.00014 0.00000 0.00000 0.00002 0.00002 0.00016 D9 -0.00052 0.00000 0.00000 -0.00002 -0.00003 -0.00055 D10 2.15603 0.00000 -0.00008 0.00001 -0.00007 2.15596 D11 -2.15708 0.00000 0.00008 -0.00005 0.00003 -2.15705 D12 3.14118 0.00000 0.00000 -0.00003 -0.00003 3.14115 D13 -0.98545 0.00000 -0.00008 0.00001 -0.00007 -0.98552 D14 0.98463 0.00000 0.00007 -0.00005 0.00003 0.98465 D15 0.00068 0.00000 0.00000 0.00005 0.00005 0.00073 D16 2.14327 0.00001 -0.00001 0.00012 0.00011 2.14338 D17 -2.14192 0.00000 0.00002 -0.00002 0.00000 -2.14191 D18 -2.14190 0.00000 0.00002 -0.00002 0.00000 -2.14190 D19 0.00070 0.00000 0.00000 0.00005 0.00005 0.00075 D20 1.99870 -0.00001 0.00004 -0.00009 -0.00005 1.99864 D21 2.14329 0.00001 -0.00002 0.00012 0.00010 2.14339 D22 -1.99730 0.00001 -0.00003 0.00019 0.00015 -1.99715 D23 0.00070 0.00000 0.00000 0.00005 0.00005 0.00075 D24 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D25 3.14123 0.00000 0.00000 -0.00004 -0.00004 3.14119 D26 -2.15700 0.00000 0.00007 -0.00007 0.00000 -2.15700 D27 0.98469 0.00000 0.00007 -0.00007 0.00000 0.98470 D28 2.15611 0.00000 -0.00008 -0.00002 -0.00010 2.15601 D29 -0.98539 0.00000 -0.00008 -0.00001 -0.00009 -0.98548 D30 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D31 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D32 3.14151 0.00000 0.00000 0.00000 0.00001 3.14151 D33 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.196284D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5602 -DE/DX = 0.0002 ! ! R7 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.511 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0994 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3396 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3326 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3432 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3243 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1827 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3415 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4758 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4847 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2887 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.2911 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.8043 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.8032 -DE/DX = 0.0 ! ! A12 A(9,3,13) 104.5948 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.4847 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.8026 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.805 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.2906 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.2891 -DE/DX = 0.0 ! ! A18 A(10,4,14) 104.5949 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.1827 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.4758 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.3415 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3326 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.3243 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3432 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0044 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9978 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9947 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0117 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9912 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9892 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0079 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0298 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 123.5314 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -123.5915 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9766 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -56.4622 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 56.4149 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0387 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.8002 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) -122.7228 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.7216 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0399 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 114.5169 -DE/DX = 0.0 ! ! D21 D(13,3,4,5) 122.8015 -DE/DX = 0.0 ! ! D22 D(13,3,4,10) -114.437 -DE/DX = 0.0 ! ! D23 D(13,3,4,14) 0.04 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0266 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9791 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -123.587 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 56.4187 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) 123.5359 -DE/DX = 0.0 ! ! D29 D(14,4,5,11) -56.4584 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.001 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.9961 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9951 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017171 2.377958 -0.000022 2 6 0 1.322096 2.346750 0.000441 3 6 0 2.178294 3.591708 0.000217 4 6 0 1.398261 4.942893 -0.001334 5 6 0 -0.108014 4.824004 -0.001480 6 6 0 -0.750716 3.648613 -0.000888 7 1 0 -0.588301 1.452428 0.000254 8 1 0 1.850006 1.394635 0.001119 9 1 0 2.848604 3.549578 0.870603 10 1 0 1.696658 5.546211 0.867926 11 1 0 -0.668539 5.757290 -0.002200 12 1 0 -1.837816 3.616853 -0.001089 13 1 0 2.849956 3.548387 -0.869059 14 1 0 1.696942 5.544432 -0.871737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339631 0.000000 3 C 2.508637 1.510959 0.000000 4 C 2.929563 2.597260 1.560178 0.000000 5 C 2.447733 2.860420 2.597261 1.510960 0.000000 6 C 1.467192 2.447733 2.929563 2.508637 1.339630 7 H 1.087564 2.109367 3.497223 4.016189 3.405613 8 H 2.110279 1.088675 2.221465 3.576900 3.948977 9 H 3.216108 2.129367 1.099392 2.192053 3.335609 10 H 3.705182 3.336072 2.192026 1.099385 2.129388 11 H 3.441536 3.948977 3.576900 2.221465 1.088675 12 H 2.202183 3.405614 4.016189 3.497224 2.109366 13 H 3.216449 2.129394 1.099385 2.192034 3.336088 14 H 3.704677 3.335622 2.192061 1.099391 2.129374 6 7 8 9 10 6 C 0.000000 7 H 2.202183 0.000000 8 H 3.441537 2.438992 0.000000 9 H 3.704647 4.119207 2.529226 0.000000 10 H 3.216420 4.767909 4.243873 2.305110 0.000000 11 H 2.110279 4.305611 5.037445 4.243357 2.528998 12 H 1.087564 2.499205 4.305611 4.767275 4.119480 13 H 3.705213 4.119509 2.528983 1.739663 2.887649 14 H 3.216137 4.767305 4.243362 2.888169 1.739664 11 12 13 14 11 H 0.000000 12 H 2.438992 0.000000 13 H 4.243879 4.767941 0.000000 14 H 2.529211 4.119236 2.305134 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 1.282667 0.733605 -0.000091 2 6 0 0.138398 1.430211 -0.000086 3 6 0 -1.225539 0.780080 0.000214 4 6 0 -1.225529 -0.780098 -0.000208 5 6 0 0.138420 -1.430209 0.000063 6 6 0 1.282678 -0.733587 0.000105 7 1 0 2.240020 1.249619 -0.000227 8 1 0 0.157221 2.518723 -0.000197 9 1 0 -1.784963 1.152324 0.870354 10 1 0 -1.785555 -1.152786 0.869345 11 1 0 0.157257 -2.518721 0.000129 12 1 0 2.240038 -1.249586 0.000239 13 1 0 -1.785607 1.152772 -0.869309 14 1 0 -1.784981 -1.152361 -0.870320 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0060921 4.9553289 2.5674669 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17633 -0.82541 -0.73613 -0.73515 -0.61665 Alpha occ. eigenvalues -- -0.58309 -0.49760 -0.46820 -0.44959 -0.41836 Alpha occ. eigenvalues -- -0.40738 -0.38133 -0.36212 -0.32706 -0.31686 Alpha occ. eigenvalues -- -0.30189 -0.20102 Alpha virt. eigenvalues -- -0.01512 0.09141 0.10789 0.12717 0.13231 Alpha virt. eigenvalues -- 0.14660 0.16633 0.16930 0.19669 0.23046 Alpha virt. eigenvalues -- 0.23494 0.25179 0.27228 0.34405 0.45216 Alpha virt. eigenvalues -- 0.48772 0.51851 0.53578 0.54078 0.58500 Alpha virt. eigenvalues -- 0.59449 0.61456 0.63038 0.63666 0.64458 Alpha virt. eigenvalues -- 0.66692 0.68687 0.70966 0.71265 0.76885 Alpha virt. eigenvalues -- 0.84880 0.85092 0.86172 0.87787 0.88192 Alpha virt. eigenvalues -- 0.91193 0.92531 0.93491 0.93839 0.95112 Alpha virt. eigenvalues -- 0.97220 1.07067 1.12601 1.18341 1.21304 Alpha virt. eigenvalues -- 1.27396 1.34117 1.46807 1.47631 1.50812 Alpha virt. eigenvalues -- 1.51657 1.69099 1.70337 1.82008 1.84331 Alpha virt. eigenvalues -- 1.87776 1.89319 1.90650 2.00471 2.00659 Alpha virt. eigenvalues -- 2.01310 2.11767 2.14845 2.20286 2.21619 Alpha virt. eigenvalues -- 2.23169 2.33553 2.35165 2.44293 2.49111 Alpha virt. eigenvalues -- 2.54552 2.59220 2.63797 2.66348 2.69064 Alpha virt. eigenvalues -- 2.72069 2.98108 3.22045 4.07853 4.16280 Alpha virt. eigenvalues -- 4.17521 4.34686 4.40341 4.66776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827048 0.677112 -0.023972 -0.032062 -0.030214 0.418788 2 C 0.677112 4.899029 0.371713 -0.026135 -0.029667 -0.030214 3 C -0.023972 0.371713 5.051457 0.340484 -0.026135 -0.032062 4 C -0.032062 -0.026135 0.340484 5.051457 0.371713 -0.023972 5 C -0.030214 -0.029667 -0.026135 0.371713 4.899030 0.677113 6 C 0.418788 -0.030214 -0.032062 -0.023972 0.677113 4.827048 7 H 0.362078 -0.051075 0.006707 -0.000128 0.006263 -0.049074 8 H -0.036256 0.359980 -0.054526 0.004241 0.000067 0.005726 9 H -0.001538 -0.033747 0.366629 -0.030797 0.001558 0.001411 10 H 0.001408 0.001562 -0.030795 0.366632 -0.033737 -0.001528 11 H 0.005726 0.000067 0.004241 -0.054526 0.359980 -0.036256 12 H -0.049074 0.006263 -0.000128 0.006707 -0.051075 0.362078 13 H -0.001527 -0.033736 0.366631 -0.030794 0.001562 0.001408 14 H 0.001411 0.001558 -0.030796 0.366627 -0.033746 -0.001537 7 8 9 10 11 12 1 C 0.362078 -0.036256 -0.001538 0.001408 0.005726 -0.049074 2 C -0.051075 0.359980 -0.033747 0.001562 0.000067 0.006263 3 C 0.006707 -0.054526 0.366629 -0.030795 0.004241 -0.000128 4 C -0.000128 0.004241 -0.030797 0.366632 -0.054526 0.006707 5 C 0.006263 0.000067 0.001558 -0.033737 0.359980 -0.051075 6 C -0.049074 0.005726 0.001411 -0.001528 -0.036256 0.362078 7 H 0.619916 -0.008815 -0.000179 0.000012 -0.000156 -0.005893 8 H -0.008815 0.608639 -0.000514 -0.000127 0.000008 -0.000156 9 H -0.000179 -0.000514 0.597659 -0.011787 -0.000127 0.000012 10 H 0.000012 -0.000127 -0.011787 0.597654 -0.000521 -0.000178 11 H -0.000156 0.000008 -0.000127 -0.000521 0.608639 -0.008815 12 H -0.005893 -0.000156 0.000012 -0.000178 -0.008815 0.619916 13 H -0.000178 -0.000521 -0.042282 0.004591 -0.000127 0.000012 14 H 0.000012 -0.000127 0.004596 -0.042282 -0.000514 -0.000179 13 14 1 C -0.001527 0.001411 2 C -0.033736 0.001558 3 C 0.366631 -0.030796 4 C -0.030794 0.366627 5 C 0.001562 -0.033746 6 C 0.001408 -0.001537 7 H -0.000178 0.000012 8 H -0.000521 -0.000127 9 H -0.042282 0.004596 10 H 0.004591 -0.042282 11 H -0.000127 -0.000514 12 H 0.000012 -0.000179 13 H 0.597654 -0.011787 14 H -0.011787 0.597659 Mulliken charges: 1 1 C -0.118928 2 C -0.112712 3 C -0.309448 4 C -0.309448 5 C -0.112712 6 C -0.118928 7 H 0.120510 8 H 0.122379 9 H 0.149106 10 H 0.149095 11 H 0.122379 12 H 0.120510 13 H 0.149093 14 H 0.149105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001582 2 C 0.009667 3 C -0.011249 4 C -0.011249 5 C 0.009666 6 C 0.001583 Electronic spatial extent (au): = 519.9454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5484 Y= 0.0000 Z= 0.0000 Tot= 0.5484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1313 YY= -34.4942 ZZ= -38.5451 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5923 YY= 1.2293 ZZ= -2.8216 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0802 YYY= 0.0000 ZZZ= 0.0001 XYY= -0.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7757 YZZ= 0.0000 YYZ= -0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6205 YYYY= -307.5395 ZZZZ= -53.1018 XXXY= 0.0000 XXXZ= 0.0002 YYYX= -0.0001 YYYZ= -0.0034 ZZZX= -0.0001 ZZZY= 0.0027 XXYY= -106.5864 XXZZ= -64.2198 YYZZ= -67.0379 XXYZ= -0.0034 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170824834514D+02 E-N=-9.739590840718D+02 KE= 2.310635187504D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C6H8|FV611|13-Mar- 2014|0||# opt freq b3lyp/6-31g(d) geom=connectivity||Cyclohexadiene - 6-31G(d) Optimisation and Frequency||0,1|C,-0.017171211,2.3779579009,- 0.0000218734|C,1.3220958726,2.3467500174,0.0004408259|C,2.1782944226,3 .5917081999,0.0002165868|C,1.3982609797,4.9428926151,-0.0013340616|C,- 0.1080143325,4.8240036483,-0.0014799606|C,-0.7507157751,3.6486126379,- 0.0008876455|H,-0.5883007751,1.4524276784,0.0002536381|H,1.8500060084, 1.3946345662,0.0011187478|H,2.848604434,3.5495778635,0.8706030493|H,1. 6966577417,5.5462113255,0.867925947|H,-0.6685394657,5.7572903923,-0.00 22002378|H,-1.8378158887,3.6168529789,-0.0010888602|H,2.8499556972,3.5 483865436,-0.8690594567|H,1.6969422819,5.5444315619,-0.8717374191||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-233.4158849|RMSD=4.689e-009|RMSF=7 .137e-005|Dipole=0.1868546,0.1078706,-0.0000078|Quadrupole=1.1163641,0 .9814203,-2.0977845,0.1168416,0.0008911,-0.0018022|PG=C01 [X(C6H8)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 16:07:56 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_DFT_optfreq.chk" ---------------------------------------------------- Cyclohexadiene - 6-31G(d) Optimisation and Frequency ---------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.017171211,2.3779579009,-0.0000218734 C,0,1.3220958726,2.3467500174,0.0004408259 C,0,2.1782944226,3.5917081999,0.0002165868 C,0,1.3982609797,4.9428926151,-0.0013340616 C,0,-0.1080143325,4.8240036483,-0.0014799606 C,0,-0.7507157751,3.6486126379,-0.0008876455 H,0,-0.5883007751,1.4524276784,0.0002536381 H,0,1.8500060084,1.3946345662,0.0011187478 H,0,2.848604434,3.5495778635,0.8706030493 H,0,1.6966577417,5.5462113255,0.867925947 H,0,-0.6685394657,5.7572903923,-0.0022002378 H,0,-1.8378158887,3.6168529789,-0.0010888602 H,0,2.8499556972,3.5483865436,-0.8690594567 H,0,1.6969422819,5.5444315619,-0.8717374191 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4672 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0887 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5602 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0994 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.511 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0994 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3396 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0887 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3326 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3432 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3243 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.1827 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3415 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.4758 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.4847 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.2887 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 108.2911 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.8043 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 109.8032 calculate D2E/DX2 analytically ! ! A12 A(9,3,13) 104.5948 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.4847 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.8026 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.805 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.2906 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 108.2891 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 104.5949 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 123.1827 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 116.4758 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.3415 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.3326 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.3243 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.3432 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0044 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9978 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9947 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0117 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9912 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9892 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0079 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0298 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 123.5314 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) -123.5915 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 179.9766 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -56.4622 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,13) 56.4149 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0387 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 122.8002 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,14) -122.7228 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -122.7216 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 0.0399 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,14) 114.5169 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,5) 122.8015 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,10) -114.437 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,14) 0.04 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -0.0266 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 179.9791 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -123.587 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 56.4187 calculate D2E/DX2 analytically ! ! D28 D(14,4,5,6) 123.5359 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,11) -56.4584 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 0.001 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -179.9961 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.9951 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.002 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 -0.017171 2.377958 -0.000022 2 6 0 1.322096 2.346750 0.000441 3 6 0 2.178294 3.591708 0.000217 4 6 0 1.398261 4.942893 -0.001334 5 6 0 -0.108014 4.824004 -0.001480 6 6 0 -0.750716 3.648613 -0.000888 7 1 0 -0.588301 1.452428 0.000254 8 1 0 1.850006 1.394635 0.001119 9 1 0 2.848604 3.549578 0.870603 10 1 0 1.696658 5.546211 0.867926 11 1 0 -0.668539 5.757290 -0.002200 12 1 0 -1.837816 3.616853 -0.001089 13 1 0 2.849956 3.548387 -0.869059 14 1 0 1.696942 5.544432 -0.871737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339631 0.000000 3 C 2.508637 1.510959 0.000000 4 C 2.929563 2.597260 1.560178 0.000000 5 C 2.447733 2.860420 2.597261 1.510960 0.000000 6 C 1.467192 2.447733 2.929563 2.508637 1.339630 7 H 1.087564 2.109367 3.497223 4.016189 3.405613 8 H 2.110279 1.088675 2.221465 3.576900 3.948977 9 H 3.216108 2.129367 1.099392 2.192053 3.335609 10 H 3.705182 3.336072 2.192026 1.099385 2.129388 11 H 3.441536 3.948977 3.576900 2.221465 1.088675 12 H 2.202183 3.405614 4.016189 3.497224 2.109366 13 H 3.216449 2.129394 1.099385 2.192034 3.336088 14 H 3.704677 3.335622 2.192061 1.099391 2.129374 6 7 8 9 10 6 C 0.000000 7 H 2.202183 0.000000 8 H 3.441537 2.438992 0.000000 9 H 3.704647 4.119207 2.529226 0.000000 10 H 3.216420 4.767909 4.243873 2.305110 0.000000 11 H 2.110279 4.305611 5.037445 4.243357 2.528998 12 H 1.087564 2.499205 4.305611 4.767275 4.119480 13 H 3.705213 4.119509 2.528983 1.739663 2.887649 14 H 3.216137 4.767305 4.243362 2.888169 1.739664 11 12 13 14 11 H 0.000000 12 H 2.438992 0.000000 13 H 4.243879 4.767941 0.000000 14 H 2.529211 4.119236 2.305134 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 1.282667 0.733605 -0.000091 2 6 0 0.138398 1.430211 -0.000086 3 6 0 -1.225539 0.780080 0.000214 4 6 0 -1.225529 -0.780098 -0.000208 5 6 0 0.138420 -1.430209 0.000063 6 6 0 1.282678 -0.733587 0.000105 7 1 0 2.240020 1.249619 -0.000227 8 1 0 0.157221 2.518723 -0.000197 9 1 0 -1.784963 1.152324 0.870354 10 1 0 -1.785555 -1.152786 0.869345 11 1 0 0.157257 -2.518721 0.000129 12 1 0 2.240038 -1.249586 0.000239 13 1 0 -1.785607 1.152772 -0.869309 14 1 0 -1.784981 -1.152361 -0.870320 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0060921 4.9553289 2.5674669 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0824834514 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cyclohexadiene_DFT_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=17064234. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415884874 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17013222. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.96D+01 7.09D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.04D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.72D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 6.99D-08 7.39D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.87D-11 1.33D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.79D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17633 -0.82541 -0.73613 -0.73515 -0.61665 Alpha occ. eigenvalues -- -0.58309 -0.49760 -0.46820 -0.44959 -0.41836 Alpha occ. eigenvalues -- -0.40738 -0.38133 -0.36212 -0.32706 -0.31686 Alpha occ. eigenvalues -- -0.30189 -0.20102 Alpha virt. eigenvalues -- -0.01512 0.09141 0.10789 0.12717 0.13231 Alpha virt. eigenvalues -- 0.14660 0.16633 0.16930 0.19669 0.23046 Alpha virt. eigenvalues -- 0.23494 0.25179 0.27228 0.34405 0.45216 Alpha virt. eigenvalues -- 0.48772 0.51851 0.53578 0.54078 0.58500 Alpha virt. eigenvalues -- 0.59449 0.61456 0.63038 0.63666 0.64458 Alpha virt. eigenvalues -- 0.66692 0.68687 0.70966 0.71265 0.76885 Alpha virt. eigenvalues -- 0.84880 0.85092 0.86172 0.87787 0.88192 Alpha virt. eigenvalues -- 0.91193 0.92531 0.93491 0.93839 0.95112 Alpha virt. eigenvalues -- 0.97220 1.07067 1.12601 1.18341 1.21304 Alpha virt. eigenvalues -- 1.27396 1.34117 1.46807 1.47631 1.50812 Alpha virt. eigenvalues -- 1.51657 1.69099 1.70337 1.82008 1.84331 Alpha virt. eigenvalues -- 1.87776 1.89319 1.90650 2.00471 2.00659 Alpha virt. eigenvalues -- 2.01310 2.11767 2.14845 2.20286 2.21619 Alpha virt. eigenvalues -- 2.23169 2.33553 2.35165 2.44293 2.49111 Alpha virt. eigenvalues -- 2.54552 2.59220 2.63797 2.66348 2.69064 Alpha virt. eigenvalues -- 2.72069 2.98108 3.22045 4.07853 4.16280 Alpha virt. eigenvalues -- 4.17521 4.34686 4.40341 4.66776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827048 0.677112 -0.023972 -0.032062 -0.030214 0.418788 2 C 0.677112 4.899029 0.371713 -0.026135 -0.029667 -0.030214 3 C -0.023972 0.371713 5.051458 0.340484 -0.026135 -0.032062 4 C -0.032062 -0.026135 0.340484 5.051458 0.371713 -0.023972 5 C -0.030214 -0.029667 -0.026135 0.371713 4.899030 0.677113 6 C 0.418788 -0.030214 -0.032062 -0.023972 0.677113 4.827047 7 H 0.362078 -0.051075 0.006707 -0.000128 0.006263 -0.049074 8 H -0.036256 0.359980 -0.054526 0.004241 0.000067 0.005726 9 H -0.001538 -0.033747 0.366629 -0.030797 0.001558 0.001411 10 H 0.001408 0.001562 -0.030795 0.366632 -0.033737 -0.001528 11 H 0.005726 0.000067 0.004241 -0.054526 0.359980 -0.036256 12 H -0.049074 0.006263 -0.000128 0.006707 -0.051075 0.362078 13 H -0.001527 -0.033736 0.366631 -0.030794 0.001562 0.001408 14 H 0.001411 0.001558 -0.030796 0.366627 -0.033746 -0.001537 7 8 9 10 11 12 1 C 0.362078 -0.036256 -0.001538 0.001408 0.005726 -0.049074 2 C -0.051075 0.359980 -0.033747 0.001562 0.000067 0.006263 3 C 0.006707 -0.054526 0.366629 -0.030795 0.004241 -0.000128 4 C -0.000128 0.004241 -0.030797 0.366632 -0.054526 0.006707 5 C 0.006263 0.000067 0.001558 -0.033737 0.359980 -0.051075 6 C -0.049074 0.005726 0.001411 -0.001528 -0.036256 0.362078 7 H 0.619916 -0.008815 -0.000179 0.000012 -0.000156 -0.005893 8 H -0.008815 0.608639 -0.000514 -0.000127 0.000008 -0.000156 9 H -0.000179 -0.000514 0.597659 -0.011787 -0.000127 0.000012 10 H 0.000012 -0.000127 -0.011787 0.597654 -0.000521 -0.000178 11 H -0.000156 0.000008 -0.000127 -0.000521 0.608639 -0.008815 12 H -0.005893 -0.000156 0.000012 -0.000178 -0.008815 0.619916 13 H -0.000178 -0.000521 -0.042282 0.004591 -0.000127 0.000012 14 H 0.000012 -0.000127 0.004596 -0.042282 -0.000514 -0.000179 13 14 1 C -0.001527 0.001411 2 C -0.033736 0.001558 3 C 0.366631 -0.030796 4 C -0.030794 0.366627 5 C 0.001562 -0.033746 6 C 0.001408 -0.001537 7 H -0.000178 0.000012 8 H -0.000521 -0.000127 9 H -0.042282 0.004596 10 H 0.004591 -0.042282 11 H -0.000127 -0.000514 12 H 0.000012 -0.000179 13 H 0.597654 -0.011787 14 H -0.011787 0.597659 Mulliken charges: 1 1 C -0.118928 2 C -0.112712 3 C -0.309448 4 C -0.309448 5 C -0.112712 6 C -0.118928 7 H 0.120510 8 H 0.122379 9 H 0.149106 10 H 0.149095 11 H 0.122379 12 H 0.120510 13 H 0.149093 14 H 0.149105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001582 2 C 0.009667 3 C -0.011249 4 C -0.011249 5 C 0.009666 6 C 0.001583 APT charges: 1 1 C 0.006773 2 C -0.011250 3 C 0.086323 4 C 0.086323 5 C -0.011250 6 C 0.006773 7 H -0.000111 8 H -0.010298 9 H -0.035726 10 H -0.035712 11 H -0.010298 12 H -0.000111 13 H -0.035712 14 H -0.035726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006662 2 C -0.021548 3 C 0.014886 4 C 0.014886 5 C -0.021548 6 C 0.006662 Electronic spatial extent (au): = 519.9453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5484 Y= 0.0000 Z= 0.0000 Tot= 0.5484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1313 YY= -34.4942 ZZ= -38.5451 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5923 YY= 1.2293 ZZ= -2.8216 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0802 YYY= 0.0000 ZZZ= 0.0001 XYY= -0.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= -3.7757 YZZ= 0.0000 YYZ= -0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6205 YYYY= -307.5394 ZZZZ= -53.1018 XXXY= 0.0000 XXXZ= 0.0002 YYYX= -0.0001 YYYZ= -0.0034 ZZZX= -0.0001 ZZZY= 0.0027 XXYY= -106.5864 XXZZ= -64.2198 YYZZ= -67.0379 XXYZ= -0.0034 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170824834514D+02 E-N=-9.739590869040D+02 KE= 2.310635195957D+02 Exact polarizability: 69.981 0.000 70.222 0.000 -0.001 33.032 Approx polarizability: 105.744 0.000 105.369 0.001 -0.002 48.423 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 --- -157.5763 -8.8907 -0.0011 -0.0010 -0.0010 5.1989 Low frequencies --- 21.0431 293.4296 479.0891 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633332 1.0545812 3.8661482 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 -- -157.5385 293.4282 479.0876 Red. masses -- 1.6702 2.3094 2.1395 Frc consts -- 0.0244 0.1172 0.2893 IR Inten -- 0.0000 0.1138 0.0000 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 0.18 2 6 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 -0.14 3 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 0.14 6 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 7 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 0.56 8 1 0.00 0.00 0.15 0.00 0.00 0.46 0.00 0.00 0.06 9 1 -0.24 0.15 -0.36 -0.24 0.03 -0.22 0.23 0.01 0.12 10 1 0.24 0.15 0.36 -0.24 -0.03 -0.22 -0.23 0.01 -0.12 11 1 0.00 0.00 -0.15 0.00 0.00 0.46 0.00 0.00 -0.06 12 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 13 1 0.24 -0.15 -0.36 0.24 -0.03 -0.22 -0.23 -0.01 0.12 14 1 -0.24 -0.15 0.36 0.24 0.03 -0.22 0.23 -0.01 -0.12 4 5 6 A A A Frequencies -- 524.5614 584.6111 654.0302 Red. masses -- 5.6806 6.4612 1.0749 Frc consts -- 0.9209 1.3011 0.2709 IR Inten -- 2.8377 0.3272 54.8000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.20 0.00 -0.23 0.04 0.00 0.00 0.00 0.03 2 6 0.16 0.05 0.00 0.01 0.38 0.00 0.00 0.00 0.03 3 6 0.22 -0.23 0.00 0.21 0.07 0.00 0.00 0.00 0.03 4 6 -0.22 -0.23 0.00 0.21 -0.07 0.00 0.00 0.00 0.03 5 6 -0.16 0.05 0.00 0.01 -0.38 0.00 0.00 0.00 0.03 6 6 -0.21 0.20 0.00 -0.23 -0.04 0.00 0.00 0.00 0.03 7 1 0.30 0.04 0.00 -0.07 -0.26 0.00 0.00 0.00 -0.41 8 1 -0.17 0.06 0.00 0.07 0.38 0.00 0.00 0.00 -0.46 9 1 0.24 -0.15 -0.02 0.09 -0.08 -0.01 -0.19 0.07 -0.13 10 1 -0.24 -0.15 0.02 0.09 0.08 -0.01 -0.19 -0.07 -0.13 11 1 0.17 0.06 0.00 0.07 -0.38 0.00 0.00 0.00 -0.46 12 1 -0.30 0.04 0.00 -0.07 0.26 0.00 0.00 0.00 -0.41 13 1 0.24 -0.15 0.02 0.09 -0.08 0.01 0.19 -0.07 -0.13 14 1 -0.24 -0.15 -0.02 0.09 0.08 0.01 0.19 0.07 -0.13 7 8 9 A A A Frequencies -- 785.5696 831.1562 840.8608 Red. masses -- 1.4814 4.2865 1.3523 Frc consts -- 0.5386 1.7447 0.5633 IR Inten -- 0.0000 0.8620 4.6910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.11 0.02 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.12 0.15 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 0.04 -0.24 0.21 0.00 0.00 0.00 0.09 4 6 0.00 0.00 -0.04 -0.24 -0.21 0.00 0.00 0.00 0.09 5 6 0.00 0.00 -0.02 0.12 -0.15 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 -0.14 0.11 -0.02 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 -0.27 0.16 -0.04 0.00 0.00 0.00 0.26 8 1 0.00 0.00 -0.61 0.35 0.15 0.00 0.00 0.00 0.14 9 1 -0.11 0.00 -0.03 -0.20 0.22 0.02 -0.22 0.34 -0.19 10 1 0.11 0.00 0.03 -0.20 -0.22 0.02 -0.22 -0.34 -0.19 11 1 0.00 0.00 0.61 0.35 -0.15 0.00 0.00 0.00 0.14 12 1 0.00 0.00 0.27 0.16 0.04 0.00 0.00 0.00 0.26 13 1 0.11 0.00 -0.03 -0.20 0.22 -0.02 0.22 -0.34 -0.19 14 1 -0.11 0.00 0.03 -0.20 -0.22 -0.02 0.22 0.34 -0.19 10 11 12 A A A Frequencies -- 921.9298 965.3370 972.5624 Red. masses -- 2.2393 2.9003 6.0937 Frc consts -- 1.1214 1.5924 3.3960 IR Inten -- 10.7560 0.7194 4.4570 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 0.12 0.22 0.00 0.28 0.15 0.00 2 6 0.09 0.15 0.00 -0.05 0.11 0.00 0.02 -0.25 0.00 3 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 -0.25 0.10 0.00 4 6 0.14 -0.05 0.00 -0.03 0.10 0.00 0.25 0.10 0.00 5 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 -0.02 -0.25 0.00 6 6 -0.04 -0.04 0.00 0.12 -0.22 0.00 -0.28 0.15 0.00 7 1 0.16 -0.25 0.00 0.05 0.38 0.00 0.31 0.08 0.00 8 1 0.24 0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 9 1 -0.26 -0.27 0.01 -0.07 -0.14 -0.01 -0.19 0.11 0.03 10 1 0.26 -0.27 -0.01 -0.07 0.14 -0.01 0.19 0.11 -0.03 11 1 -0.24 0.15 0.00 -0.45 -0.12 0.00 0.09 -0.24 0.00 12 1 -0.16 -0.25 0.00 0.05 -0.38 0.00 -0.31 0.08 0.00 13 1 -0.26 -0.27 -0.01 -0.07 -0.14 0.01 -0.19 0.11 -0.03 14 1 0.26 -0.27 0.01 -0.07 0.14 0.01 0.19 0.11 0.03 13 14 15 A A A Frequencies -- 982.5725 996.5379 1040.9097 Red. masses -- 1.2394 1.2141 1.9530 Frc consts -- 0.7050 0.7104 1.2468 IR Inten -- 0.3614 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.02 2 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.12 3 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.17 4 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.17 5 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.12 6 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.02 7 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 0.09 8 1 0.00 0.00 0.47 0.00 0.00 -0.40 0.00 0.00 0.26 9 1 0.02 0.03 -0.01 -0.07 0.00 -0.02 -0.40 0.10 -0.14 10 1 0.02 -0.03 -0.01 0.07 0.00 0.02 0.40 0.10 0.14 11 1 0.00 0.00 0.47 0.00 0.00 0.40 0.00 0.00 -0.26 12 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 -0.09 13 1 -0.02 -0.03 -0.01 0.07 0.00 -0.02 0.40 -0.10 -0.14 14 1 -0.02 0.03 -0.01 -0.07 0.00 0.02 -0.40 -0.10 0.14 16 17 18 A A A Frequencies -- 1097.2720 1205.4248 1221.1824 Red. masses -- 1.9611 1.0178 1.0919 Frc consts -- 1.3912 0.8714 0.9594 IR Inten -- 2.0986 0.5533 0.0537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 3 6 0.07 0.16 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 4 6 0.07 -0.16 0.00 0.01 0.01 0.00 0.01 0.01 0.00 5 6 -0.06 0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 -0.01 -0.07 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 7 1 -0.20 0.42 0.00 -0.22 0.39 0.00 0.21 -0.38 0.00 8 1 -0.11 -0.05 0.00 0.45 -0.01 0.00 -0.54 0.05 0.00 9 1 0.16 0.29 0.01 -0.11 -0.19 0.00 0.02 0.07 0.00 10 1 0.16 -0.29 0.01 -0.11 0.19 0.00 -0.02 0.07 0.00 11 1 -0.11 0.05 0.00 0.45 0.01 0.00 0.54 0.05 0.00 12 1 -0.20 -0.42 0.00 -0.22 -0.39 0.00 -0.21 -0.38 0.00 13 1 0.16 0.29 -0.01 -0.11 -0.19 0.00 0.02 0.07 0.00 14 1 0.16 -0.29 -0.01 -0.11 0.19 0.00 -0.02 0.07 0.00 19 20 21 A A A Frequencies -- 1239.5178 1301.1239 1368.8704 Red. masses -- 1.1087 1.0806 1.6470 Frc consts -- 1.0036 1.0778 1.8183 IR Inten -- 2.3497 0.0000 0.0226 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 -0.05 0.00 0.00 0.03 -0.06 -0.04 0.00 3 6 0.00 0.00 0.04 0.00 0.00 0.05 0.06 0.13 0.00 4 6 0.00 0.00 0.04 0.00 0.00 -0.05 0.06 -0.13 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.06 0.04 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 0.07 0.00 0.00 -0.03 0.14 -0.18 0.00 8 1 0.00 0.00 0.07 0.00 0.00 -0.02 -0.15 -0.04 0.00 9 1 -0.31 -0.38 0.00 0.19 0.46 -0.02 -0.28 -0.34 -0.02 10 1 -0.31 0.38 0.00 -0.19 0.46 0.02 -0.28 0.34 -0.02 11 1 0.00 0.00 0.07 0.00 0.00 0.02 -0.15 0.04 0.00 12 1 0.00 0.00 0.07 0.00 0.00 0.03 0.14 0.18 0.00 13 1 0.31 0.38 0.00 -0.19 -0.46 -0.02 -0.28 -0.34 0.02 14 1 0.31 -0.38 0.00 0.19 -0.46 0.02 -0.28 0.34 0.02 22 23 24 A A A Frequencies -- 1377.5301 1416.8650 1462.5757 Red. masses -- 1.3121 1.5887 1.6547 Frc consts -- 1.4670 1.8791 2.0855 IR Inten -- 1.1693 0.9011 0.0365 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 0.14 0.00 2 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 -0.09 -0.04 0.00 3 6 0.06 0.08 0.00 0.10 0.05 0.00 0.01 -0.01 0.00 4 6 -0.06 0.08 0.00 -0.10 0.05 0.00 0.01 0.01 0.00 5 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 -0.09 0.04 0.00 6 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 -0.14 0.00 7 1 -0.14 0.27 0.00 0.24 -0.41 0.00 0.27 -0.35 0.00 8 1 -0.34 -0.01 0.00 0.31 -0.06 0.00 0.50 -0.04 0.00 9 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 0.10 0.05 0.02 10 1 0.21 -0.31 0.01 0.16 -0.21 0.05 0.10 -0.05 0.02 11 1 0.34 -0.01 0.00 -0.31 -0.06 0.00 0.50 0.04 0.00 12 1 0.14 0.27 0.00 -0.24 -0.41 0.00 0.27 0.35 0.00 13 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 0.10 0.05 -0.02 14 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 0.10 -0.05 -0.02 25 26 27 A A A Frequencies -- 1502.9498 1526.6312 1687.5657 Red. masses -- 1.0786 1.0981 6.7208 Frc consts -- 1.4355 1.5078 11.2770 IR Inten -- 0.4707 4.2605 4.1670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.24 0.26 0.00 2 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.32 -0.16 0.00 3 6 -0.03 0.04 0.00 -0.05 0.04 0.00 -0.02 0.03 0.00 4 6 0.03 0.04 0.00 -0.05 -0.04 0.00 -0.02 -0.03 0.00 5 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.32 0.16 0.00 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.24 -0.26 0.00 7 1 0.02 -0.05 0.00 -0.01 0.01 0.00 -0.06 -0.15 0.00 8 1 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.24 -0.18 0.00 9 1 0.30 -0.24 0.31 0.30 -0.24 0.32 -0.22 -0.09 -0.08 10 1 -0.30 -0.24 -0.31 0.30 0.24 0.32 -0.22 0.09 -0.08 11 1 0.00 -0.01 0.00 -0.05 0.00 0.00 -0.24 0.18 0.00 12 1 -0.02 -0.05 0.00 -0.01 -0.01 0.00 -0.06 0.15 0.00 13 1 0.30 -0.24 -0.31 0.30 -0.24 -0.32 -0.22 -0.09 0.08 14 1 -0.30 -0.24 0.31 0.30 0.24 -0.32 -0.22 0.09 0.08 28 29 30 A A A Frequencies -- 1743.7297 3012.2839 3023.5388 Red. masses -- 5.4751 1.0606 1.1033 Frc consts -- 9.8085 5.6699 5.9425 IR Inten -- 1.1727 30.9135 0.0059 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.07 4 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.07 5 6 0.29 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 9 1 0.12 -0.01 0.06 -0.24 0.16 0.41 -0.26 0.17 0.40 10 1 -0.12 -0.01 -0.06 0.24 0.16 -0.41 0.26 0.16 -0.39 11 1 -0.26 0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 -0.01 -0.06 -0.24 0.16 -0.41 0.26 -0.16 0.39 14 1 -0.12 -0.01 0.06 0.24 0.16 0.41 -0.26 -0.17 -0.40 31 32 33 A A A Frequencies -- 3028.0491 3050.0674 3162.2492 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7305 6.0384 6.3853 IR Inten -- 52.5821 52.9576 5.9939 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.21 0.00 8 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.55 0.00 9 1 -0.24 0.16 0.40 0.26 -0.16 -0.39 -0.01 0.00 0.01 10 1 -0.25 -0.16 0.41 0.26 0.17 -0.39 0.01 0.00 -0.01 11 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.55 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.21 0.00 13 1 -0.25 0.16 -0.41 -0.26 0.17 -0.39 -0.01 0.00 -0.01 14 1 -0.24 -0.16 -0.40 -0.26 -0.16 -0.39 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3166.5441 3183.9976 3196.5265 Red. masses -- 1.0860 1.0956 1.0977 Frc consts -- 6.4159 6.5439 6.6081 IR Inten -- 3.3150 58.8646 27.8906 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 -0.03 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 0.03 0.00 7 1 -0.26 -0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 8 1 0.01 0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 9 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 10 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 11 1 0.01 -0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 12 1 -0.26 0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 13 1 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 -0.01 -0.01 -0.01 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 -- 360.50899 364.20210 702.92678 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24025 0.23782 0.12322 Rotational constants (GHZ): 5.00609 4.95533 2.56747 1 imaginary frequencies ignored. Zero-point vibrational energy 322080.5 (Joules/Mol) 76.97908 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 422.18 689.30 754.73 841.12 941.00 (Kelvin) 1130.26 1195.85 1209.81 1326.45 1388.90 1399.30 1413.70 1433.79 1497.64 1578.73 1734.34 1757.01 1783.39 1872.02 1969.50 1981.96 2038.55 2104.32 2162.41 2196.48 2428.03 2508.84 4334.00 4350.19 4356.68 4388.36 4549.77 4555.95 4581.06 4599.08 Zero-point correction= 0.122674 (Hartree/Particle) Thermal correction to Energy= 0.127269 Thermal correction to Enthalpy= 0.128213 Thermal correction to Gibbs Free Energy= 0.094863 Sum of electronic and zero-point Energies= -233.293211 Sum of electronic and thermal Energies= -233.288616 Sum of electronic and thermal Enthalpies= -233.287672 Sum of electronic and thermal Free Energies= -233.321021 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.862 18.027 70.190 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.085 12.065 5.108 Vibration 1 0.688 1.686 1.454 Vibration 2 0.836 1.296 0.713 Vibration 3 0.880 1.196 0.599 Vibration 4 0.942 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.232234D-43 -43.634074 -100.471169 Total V=0 0.619320D+13 12.791915 29.454474 Vib (Bot) 0.758394D-56 -56.120105 -129.221317 Vib (Bot) 1 0.650497D+00 -0.186754 -0.430018 Vib (Bot) 2 0.349367D+00 -0.456718 -1.051632 Vib (Bot) 3 0.306423D+00 -0.513679 -1.182788 Vib (Bot) 4 0.259451D+00 -0.585945 -1.349188 Vib (V=0) 0.202248D+01 0.305885 0.704326 Vib (V=0) 1 0.132046D+01 0.120724 0.277977 Vib (V=0) 2 0.110997D+01 0.045309 0.104328 Vib (V=0) 3 0.108643D+01 0.036000 0.082893 Vib (V=0) 4 0.106331D+01 0.026659 0.061384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108750D+06 5.036431 11.596810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055953 0.000056810 0.000000470 2 6 0.000061720 0.000084773 -0.000000813 3 6 0.000041309 -0.000291188 0.000001079 4 6 -0.000232113 0.000181088 -0.000000391 5 6 0.000104963 0.000011391 0.000001385 6 6 0.000021060 -0.000077124 -0.000001334 7 1 0.000025926 -0.000005420 -0.000000442 8 1 -0.000015374 -0.000030919 -0.000000590 9 1 0.000020402 0.000004993 -0.000003083 10 1 0.000016698 0.000017470 -0.000005667 11 1 -0.000034543 0.000002214 0.000001376 12 1 0.000008304 0.000025126 0.000000259 13 1 0.000022921 0.000006038 0.000005158 14 1 0.000014680 0.000014748 0.000002594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291188 RMS 0.000071373 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000248597 RMS 0.000035090 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 --- -0.00150 0.00712 0.01138 0.01741 0.01761 Eigenvalues --- 0.02544 0.02565 0.03734 0.04165 0.04386 Eigenvalues --- 0.04825 0.08268 0.08486 0.10457 0.11167 Eigenvalues --- 0.11285 0.11330 0.12584 0.12594 0.17663 Eigenvalues --- 0.17858 0.20985 0.25922 0.27002 0.29183 Eigenvalues --- 0.31805 0.32284 0.33151 0.33507 0.33801 Eigenvalues --- 0.35602 0.35602 0.35920 0.35923 0.58135 Eigenvalues --- 0.58796 Eigenvalue 1 is -1.50D-03 should be greater than 0.000000 Eigenvector: D20 D19 D23 D22 D18 1 -0.26666 -0.26664 -0.26664 -0.26663 -0.26416 D17 D16 D21 D15 D9 1 -0.26416 -0.26414 -0.26414 -0.26166 0.18963 Angle between quadratic step and forces= 60.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036385 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53154 0.00001 0.00000 0.00006 0.00006 2.53159 R2 2.77259 -0.00005 0.00000 -0.00024 -0.00024 2.77235 R3 2.05520 -0.00001 0.00000 -0.00002 -0.00002 2.05517 R4 2.85530 -0.00008 0.00000 -0.00039 -0.00039 2.85491 R5 2.05730 0.00002 0.00000 0.00006 0.00006 2.05736 R6 2.94831 0.00025 0.00000 0.00113 0.00113 2.94944 R7 2.07755 0.00001 0.00000 0.00003 0.00003 2.07758 R8 2.07754 0.00001 0.00000 0.00002 0.00002 2.07756 R9 2.85530 -0.00008 0.00000 -0.00039 -0.00039 2.85491 R10 2.07754 0.00001 0.00000 0.00002 0.00002 2.07756 R11 2.07755 0.00001 0.00000 0.00004 0.00004 2.07758 R12 2.53153 0.00001 0.00000 0.00006 0.00006 2.53159 R13 2.05730 0.00002 0.00000 0.00006 0.00006 2.05736 R14 2.05520 -0.00001 0.00000 -0.00002 -0.00002 2.05517 A1 2.11765 0.00002 0.00000 0.00008 0.00008 2.11774 A2 2.10038 -0.00004 0.00000 -0.00029 -0.00029 2.10009 A3 2.06515 0.00001 0.00000 0.00021 0.00021 2.06536 A4 2.14994 0.00000 0.00000 0.00004 0.00004 2.14998 A5 2.10036 -0.00003 0.00000 -0.00033 -0.00033 2.10003 A6 2.03289 0.00003 0.00000 0.00029 0.00029 2.03318 A7 2.01559 -0.00002 0.00000 -0.00012 -0.00012 2.01547 A8 1.88999 0.00001 0.00000 0.00029 0.00029 1.89028 A9 1.89004 0.00001 0.00000 0.00030 0.00030 1.89034 A10 1.91645 0.00001 0.00000 -0.00013 -0.00013 1.91631 A11 1.91643 0.00001 0.00000 -0.00018 -0.00018 1.91625 A12 1.82552 -0.00001 0.00000 -0.00015 -0.00015 1.82538 A13 2.01559 -0.00002 0.00000 -0.00012 -0.00012 2.01547 A14 1.91642 0.00001 0.00000 -0.00017 -0.00017 1.91625 A15 1.91646 0.00001 0.00000 -0.00015 -0.00015 1.91631 A16 1.89003 0.00001 0.00000 0.00031 0.00031 1.89034 A17 1.89000 0.00001 0.00000 0.00028 0.00028 1.89028 A18 1.82553 -0.00001 0.00000 -0.00015 -0.00015 1.82538 A19 2.14994 0.00000 0.00000 0.00004 0.00004 2.14998 A20 2.03289 0.00003 0.00000 0.00029 0.00029 2.03318 A21 2.10036 -0.00003 0.00000 -0.00033 -0.00033 2.10003 A22 2.11765 0.00002 0.00000 0.00008 0.00008 2.11774 A23 2.06515 0.00001 0.00000 0.00021 0.00021 2.06536 A24 2.10038 -0.00004 0.00000 -0.00029 -0.00029 2.10009 D1 0.00008 0.00000 0.00000 0.00001 0.00001 0.00008 D2 3.14155 0.00000 0.00000 -0.00008 -0.00008 3.14147 D3 -3.14150 0.00000 0.00000 0.00005 0.00005 -3.14145 D4 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D5 0.00020 0.00000 0.00000 0.00022 0.00022 0.00043 D6 -3.14144 0.00000 0.00000 0.00021 0.00021 -3.14123 D7 -3.14140 0.00000 0.00000 0.00017 0.00017 -3.14123 D8 0.00014 0.00000 0.00000 0.00016 0.00016 0.00030 D9 -0.00052 0.00000 0.00000 -0.00047 -0.00047 -0.00099 D10 2.15603 0.00000 0.00000 -0.00050 -0.00050 2.15553 D11 -2.15708 0.00000 0.00000 -0.00038 -0.00038 -2.15746 D12 3.14118 0.00000 0.00000 -0.00038 -0.00038 3.14080 D13 -0.98545 0.00000 0.00000 -0.00042 -0.00042 -0.98587 D14 0.98463 0.00000 0.00000 -0.00030 -0.00030 0.98433 D15 0.00068 0.00000 0.00000 0.00068 0.00068 0.00136 D16 2.14327 0.00001 0.00000 0.00088 0.00088 2.14414 D17 -2.14192 0.00000 0.00000 0.00052 0.00052 -2.14140 D18 -2.14190 0.00000 0.00000 0.00050 0.00050 -2.14140 D19 0.00070 0.00000 0.00000 0.00069 0.00069 0.00139 D20 1.99870 -0.00001 0.00000 0.00034 0.00034 1.99903 D21 2.14329 0.00001 0.00000 0.00085 0.00085 2.14414 D22 -1.99730 0.00001 0.00000 0.00104 0.00104 -1.99626 D23 0.00070 0.00000 0.00000 0.00069 0.00069 0.00139 D24 -0.00046 0.00000 0.00000 -0.00052 -0.00052 -0.00099 D25 3.14123 0.00000 0.00000 -0.00043 -0.00043 3.14080 D26 -2.15700 0.00000 0.00000 -0.00046 -0.00046 -2.15746 D27 0.98469 0.00000 0.00000 -0.00037 -0.00037 0.98433 D28 2.15611 0.00000 0.00000 -0.00058 -0.00058 2.15553 D29 -0.98539 0.00000 0.00000 -0.00049 -0.00049 -0.98587 D30 0.00002 0.00000 0.00000 0.00007 0.00007 0.00008 D31 -3.14152 0.00000 0.00000 0.00008 0.00008 -3.14145 D32 3.14151 0.00000 0.00000 -0.00003 -0.00003 3.14147 D33 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-2.435080D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5602 -DE/DX = 0.0002 ! ! R7 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.511 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0994 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3396 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3326 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3432 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3243 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1827 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3415 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4758 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4847 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2887 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.2911 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.8043 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.8032 -DE/DX = 0.0 ! ! A12 A(9,3,13) 104.5948 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.4847 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.8026 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.805 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.2906 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.2891 -DE/DX = 0.0 ! ! A18 A(10,4,14) 104.5949 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.1827 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.4758 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.3415 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3326 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.3243 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3432 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0044 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9978 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9947 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0117 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9912 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9892 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0079 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0298 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 123.5314 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -123.5915 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9766 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -56.4622 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 56.4149 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0387 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.8002 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) -122.7228 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.7216 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0399 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 114.5169 -DE/DX = 0.0 ! ! D21 D(13,3,4,5) 122.8015 -DE/DX = 0.0 ! ! D22 D(13,3,4,10) -114.437 -DE/DX = 0.0 ! ! D23 D(13,3,4,14) 0.04 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0266 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9791 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -123.587 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 56.4187 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) 123.5359 -DE/DX = 0.0 ! ! D29 D(14,4,5,11) -56.4584 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.001 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -179.9961 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9951 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C6H8|FV611|13-Mar- 2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Cyclohexadiene - 6-31G(d) Optimisation and Frequency||0,1|C,-0 .017171211,2.3779579009,-0.0000218734|C,1.3220958726,2.3467500174,0.00 04408259|C,2.1782944226,3.5917081999,0.0002165868|C,1.3982609797,4.942 8926151,-0.0013340616|C,-0.1080143325,4.8240036483,-0.0014799606|C,-0. 7507157751,3.6486126379,-0.0008876455|H,-0.5883007751,1.4524276784,0.0 002536381|H,1.8500060084,1.3946345662,0.0011187478|H,2.848604434,3.549 5778635,0.8706030493|H,1.6966577417,5.5462113255,0.867925947|H,-0.6685 394657,5.7572903923,-0.0022002378|H,-1.8378158887,3.6168529789,-0.0010 888602|H,2.8499556972,3.5483865436,-0.8690594567|H,1.6969422819,5.5444 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 16:09:00 2014.