Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10912. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfcyclo.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2602 0.72617 0.10418 C -1.2602 -0.72617 -0.10418 C -0.11367 -1.42504 -0.06432 C -0.11367 1.42504 0.06432 H -2.2109 1.22716 0.2727 H -2.2109 -1.22716 -0.2727 H -0.1157 -2.50622 -0.18494 H -0.1157 2.50622 0.18494 C 1.19527 0.73148 -0.23995 H 1.36106 0.76202 -1.33065 H 2.03711 1.27215 0.20838 C 1.19527 -0.73148 0.23995 H 1.36106 -0.76202 1.33065 H 2.03711 -1.27215 -0.20838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 estimate D2E/DX2 ! ! R2 R(1,4) 1.3433 estimate D2E/DX2 ! ! R3 R(1,5) 1.0878 estimate D2E/DX2 ! ! R4 R(2,3) 1.3433 estimate D2E/DX2 ! ! R5 R(2,6) 1.0878 estimate D2E/DX2 ! ! R6 R(3,7) 1.0879 estimate D2E/DX2 ! ! R7 R(3,12) 1.5123 estimate D2E/DX2 ! ! R8 R(4,8) 1.0879 estimate D2E/DX2 ! ! R9 R(4,9) 1.5123 estimate D2E/DX2 ! ! R10 R(9,10) 1.1036 estimate D2E/DX2 ! ! R11 R(9,11) 1.0964 estimate D2E/DX2 ! ! R12 R(9,12) 1.5397 estimate D2E/DX2 ! ! R13 R(12,13) 1.1036 estimate D2E/DX2 ! ! R14 R(12,14) 1.0964 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.7151 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.5486 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.7261 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.7151 estimate D2E/DX2 ! ! A5 A(1,2,6) 118.5486 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.7261 estimate D2E/DX2 ! ! A7 A(2,3,7) 120.8079 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.405 estimate D2E/DX2 ! ! A9 A(7,3,12) 118.6676 estimate D2E/DX2 ! ! A10 A(1,4,8) 120.8079 estimate D2E/DX2 ! ! A11 A(1,4,9) 120.405 estimate D2E/DX2 ! ! A12 A(8,4,9) 118.6676 estimate D2E/DX2 ! ! A13 A(4,9,10) 108.4323 estimate D2E/DX2 ! ! A14 A(4,9,11) 110.8645 estimate D2E/DX2 ! ! A15 A(4,9,12) 111.9048 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9697 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5317 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9451 estimate D2E/DX2 ! ! A19 A(3,12,9) 111.9048 estimate D2E/DX2 ! ! A20 A(3,12,13) 108.4323 estimate D2E/DX2 ! ! A21 A(3,12,14) 110.8645 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.5317 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.9451 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9698 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 13.7962 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -167.3557 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -167.3557 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 11.4924 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 177.906 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 1.9341 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -0.9169 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -176.8888 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 177.9059 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 1.9341 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.917 estimate D2E/DX2 ! ! D12 D(6,2,3,12) -176.8888 estimate D2E/DX2 ! ! D13 D(2,3,12,9) -30.0856 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 90.8343 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -153.2281 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 153.8574 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -85.2227 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 30.7149 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 90.8344 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -153.2281 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -30.0856 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -85.2227 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 30.7148 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 153.8573 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 42.2169 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -78.0636 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 165.8781 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -78.0636 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 161.6559 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 45.5976 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 165.8781 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 45.5976 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -70.4607 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 -1.260196 0.726165 0.104181 2 6 0 -1.260196 -0.726165 -0.104181 3 6 0 -0.113665 -1.425044 -0.064320 4 6 0 -0.113665 1.425044 0.064320 5 1 0 -2.210896 1.227156 0.272703 6 1 0 -2.210896 -1.227156 -0.272703 7 1 0 -0.115699 -2.506222 -0.184939 8 1 0 -0.115699 2.506222 0.184940 9 6 0 1.195265 0.731482 -0.239954 10 1 0 1.361063 0.762019 -1.330650 11 1 0 2.037108 1.272154 0.208379 12 6 0 1.195265 -0.731482 0.239954 13 1 0 1.361063 -0.762018 1.330650 14 1 0 2.037108 -1.272154 -0.208379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 1.343337 2.443486 2.852990 0.000000 5 H 1.087760 2.204844 3.397959 2.116828 0.000000 6 H 2.204844 1.087760 2.116828 3.397959 2.514183 7 H 3.441190 2.117781 1.087887 3.939161 4.305508 8 H 2.117781 3.441190 3.939161 1.087887 2.456331 9 C 2.479465 2.858751 2.528784 1.512253 3.480006 10 H 2.988482 3.254215 2.926031 2.135501 3.942840 11 H 3.343826 3.868228 3.460501 2.161007 4.248729 12 C 2.858751 2.479465 1.512253 2.528784 3.929283 13 H 3.254215 2.988482 2.135502 2.926031 4.223145 14 H 3.868228 3.343826 2.161007 3.460501 4.952124 6 7 8 9 10 6 H 0.000000 7 H 2.456331 0.000000 8 H 4.305508 5.026073 0.000000 9 C 3.929283 3.493477 2.246968 0.000000 10 H 4.223146 3.764954 2.742277 1.103648 0.000000 11 H 4.952124 4.366395 2.481542 1.096371 1.756669 12 C 3.480006 2.246967 3.493477 1.539667 2.173668 13 H 3.942840 2.742277 3.764953 2.173667 3.066791 14 H 4.248729 2.481542 4.366395 2.173535 2.419584 11 12 13 14 11 H 0.000000 12 C 2.173535 0.000000 13 H 2.419584 1.103648 0.000000 14 H 2.578215 1.096371 1.756669 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 -1.260195 0.726167 0.104181 2 6 0 -1.260197 -0.726163 -0.104181 3 6 0 -0.113667 -1.425044 -0.064320 4 6 0 -0.113663 1.425044 0.064320 5 1 0 -2.210894 1.227159 0.272703 6 1 0 -2.210898 -1.227153 -0.272703 7 1 0 -0.115702 -2.506222 -0.184939 8 1 0 -0.115696 2.506222 0.184940 9 6 0 1.195266 0.731480 -0.239954 10 1 0 1.361064 0.762017 -1.330650 11 1 0 2.037110 1.272151 0.208379 12 6 0 1.195264 -0.731484 0.239954 13 1 0 1.361062 -0.762020 1.330650 14 1 0 2.037106 -1.272157 -0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547684 5.0411534 2.6739973 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5608956991 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=37451866. 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) = -233.430957958 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0102 ********************************************************************** 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) (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 -- -10.18547 -10.18527 -10.18172 -10.18172 -10.17910 Alpha occ. eigenvalues -- -10.17878 -0.83060 -0.73489 -0.73447 -0.61242 Alpha occ. eigenvalues -- -0.58207 -0.49965 -0.48202 -0.43667 -0.41465 Alpha occ. eigenvalues -- -0.40882 -0.38535 -0.36419 -0.32781 -0.31267 Alpha occ. eigenvalues -- -0.29979 -0.20601 Alpha virt. eigenvalues -- -0.01800 0.08631 0.09760 0.13977 0.14091 Alpha virt. eigenvalues -- 0.15340 0.16824 0.17355 0.19452 0.21179 Alpha virt. eigenvalues -- 0.23314 0.25531 0.26895 0.34021 0.40637 Alpha virt. eigenvalues -- 0.47884 0.48116 0.52931 0.55086 0.57761 Alpha virt. eigenvalues -- 0.58435 0.59686 0.60720 0.63613 0.63947 Alpha virt. eigenvalues -- 0.64059 0.65959 0.71851 0.72736 0.75979 Alpha virt. eigenvalues -- 0.81923 0.82960 0.83443 0.84776 0.85512 Alpha virt. eigenvalues -- 0.89160 0.89335 0.92856 0.92865 0.95998 Alpha virt. eigenvalues -- 1.05020 1.05025 1.06326 1.16359 1.24330 Alpha virt. eigenvalues -- 1.31133 1.33477 1.37081 1.40888 1.43111 Alpha virt. eigenvalues -- 1.48176 1.52340 1.65264 1.69640 1.76984 Alpha virt. eigenvalues -- 1.80136 1.83236 1.86618 1.87741 1.87935 Alpha virt. eigenvalues -- 1.90153 1.95426 1.99564 2.02450 2.02953 Alpha virt. eigenvalues -- 2.09083 2.12198 2.17006 2.18142 2.24895 Alpha virt. eigenvalues -- 2.32149 2.33178 2.34701 2.37981 2.39061 Alpha virt. eigenvalues -- 2.44432 2.45480 2.46446 2.47835 2.49270 Alpha virt. eigenvalues -- 2.53028 2.56168 2.59468 2.63422 2.66558 Alpha virt. eigenvalues -- 2.67173 2.70264 2.81805 2.82986 2.88385 Alpha virt. eigenvalues -- 2.89076 3.01352 3.02681 3.24813 3.25909 Alpha virt. eigenvalues -- 3.26861 3.27548 3.31419 3.42860 3.47902 Alpha virt. eigenvalues -- 3.52543 3.76779 4.15446 4.22609 4.31348 Alpha virt. eigenvalues -- 4.51343 4.52809 4.76302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.784270 0.436782 -0.037120 0.657285 0.371699 -0.046319 2 C 0.436782 4.784270 0.657285 -0.037120 -0.046319 0.371699 3 C -0.037120 0.657285 4.900371 -0.040217 0.005873 -0.048214 4 C 0.657285 -0.037120 -0.040217 4.900371 -0.048214 0.005873 5 H 0.371699 -0.046319 0.005873 -0.048214 0.646828 -0.005572 6 H -0.046319 0.371699 -0.048214 0.005873 -0.005572 0.646828 7 H 0.005008 -0.033874 0.370875 0.000340 -0.000174 -0.008704 8 H -0.033874 0.005008 0.000340 0.370875 -0.008704 -0.000174 9 C -0.040168 -0.026164 -0.028983 0.372270 0.006328 -0.000061 10 H -0.007221 0.003665 0.001499 -0.042142 -0.000176 0.000007 11 H 0.003408 0.000808 0.003844 -0.029537 -0.000154 0.000009 12 C -0.026164 -0.040168 0.372270 -0.028983 -0.000061 0.006328 13 H 0.003665 -0.007221 -0.042142 0.001499 0.000007 -0.000176 14 H 0.000808 0.003408 -0.029537 0.003844 0.000009 -0.000154 7 8 9 10 11 12 1 C 0.005008 -0.033874 -0.040168 -0.007221 0.003408 -0.026164 2 C -0.033874 0.005008 -0.026164 0.003665 0.000808 -0.040168 3 C 0.370875 0.000340 -0.028983 0.001499 0.003844 0.372270 4 C 0.000340 0.370875 0.372270 -0.042142 -0.029537 -0.028983 5 H -0.000174 -0.008704 0.006328 -0.000176 -0.000154 -0.000061 6 H -0.008704 -0.000174 -0.000061 0.000007 0.000009 0.006328 7 H 0.632999 0.000013 0.003731 0.000055 -0.000151 -0.050036 8 H 0.000013 0.632999 -0.050036 0.002476 -0.004953 0.003731 9 C 0.003731 -0.050036 4.929168 0.369778 0.372672 0.372942 10 H 0.000055 0.002476 0.369778 0.636641 -0.037875 -0.036841 11 H -0.000151 -0.004953 0.372672 -0.037875 0.634479 -0.032709 12 C -0.050036 0.003731 0.372942 -0.036841 -0.032709 4.929168 13 H 0.002476 0.000055 -0.036841 0.006881 -0.007837 0.369778 14 H -0.004953 -0.000151 -0.032709 -0.007836 -0.000020 0.372672 13 14 1 C 0.003665 0.000808 2 C -0.007221 0.003408 3 C -0.042142 -0.029537 4 C 0.001499 0.003844 5 H 0.000007 0.000009 6 H -0.000176 -0.000154 7 H 0.002476 -0.004953 8 H 0.000055 -0.000151 9 C -0.036841 -0.032709 10 H 0.006881 -0.007836 11 H -0.007837 -0.000020 12 C 0.369778 0.372672 13 H 0.636641 -0.037875 14 H -0.037875 0.634479 Mulliken charges: 1 1 C -0.072059 2 C -0.072059 3 C -0.086145 4 C -0.086145 5 H 0.078630 6 H 0.078630 7 H 0.082395 8 H 0.082395 9 C -0.211927 10 H 0.111089 11 H 0.098017 12 C -0.211927 13 H 0.111089 14 H 0.098017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006571 2 C 0.006571 3 C -0.003750 4 C -0.003750 9 C -0.002821 12 C -0.002821 Electronic spatial extent (au): = 508.2786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3921 Y= 0.0000 Z= 0.0000 Tot= 0.3921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2652 YY= -34.6161 ZZ= -38.5330 XY= 0.0000 XZ= 0.0000 YZ= 0.3814 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5396 YY= 1.1887 ZZ= -2.7283 XY= 0.0000 XZ= 0.0000 YZ= 0.3814 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6333 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2377 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6395 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.3538 YYYY= -296.1254 ZZZZ= -60.9299 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0700 ZZZX= 0.0000 ZZZY= -1.8872 XXYY= -102.2632 XXZZ= -65.3423 YYZZ= -67.1695 XXYZ= 2.9456 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185608956991D+02 E-N=-9.769415490535D+02 KE= 2.310798447369D+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 -0.000108108 0.000178597 0.000034036 2 6 -0.000108111 -0.000178595 -0.000034063 3 6 -0.000012744 -0.000246851 0.000103822 4 6 -0.000012756 0.000246909 -0.000103721 5 1 0.000479674 -0.000146178 -0.000049379 6 1 0.000479673 0.000146175 0.000049389 7 1 -0.000063361 0.000464755 0.000048867 8 1 -0.000063354 -0.000464824 -0.000048918 9 6 0.000318886 0.000009147 0.000011336 10 1 -0.000158581 0.000089421 0.000527756 11 1 -0.000455760 -0.000225128 -0.000297415 12 6 0.000318880 -0.000009043 -0.000011406 13 1 -0.000158585 -0.000089509 -0.000527747 14 1 -0.000455754 0.000225125 0.000297444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527756 RMS 0.000253864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582193 RMS 0.000202344 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00563 0.01174 0.01339 0.01547 0.01952 Eigenvalues --- 0.01983 0.02322 0.03782 0.04061 0.05443 Eigenvalues --- 0.05897 0.09164 0.09278 0.09404 0.12010 Eigenvalues --- 0.15958 0.15960 0.15997 0.15998 0.20496 Eigenvalues --- 0.20730 0.21999 0.27676 0.30028 0.30483 Eigenvalues --- 0.33282 0.33282 0.34087 0.34087 0.35058 Eigenvalues --- 0.35058 0.35073 0.35073 0.35105 0.53422 Eigenvalues --- 0.55304 RFO step: Lambda=-9.28765798D-06 EMin= 5.63390919D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095648 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 -0.00013 0.00000 -0.00035 -0.00035 2.77226 R2 2.53854 -0.00040 0.00000 -0.00071 -0.00071 2.53783 R3 2.05557 -0.00049 0.00000 -0.00141 -0.00141 2.05416 R4 2.53854 -0.00040 0.00000 -0.00071 -0.00071 2.53783 R5 2.05557 -0.00049 0.00000 -0.00141 -0.00141 2.05416 R6 2.05581 -0.00047 0.00000 -0.00133 -0.00133 2.05448 R7 2.85774 -0.00031 0.00000 -0.00101 -0.00101 2.85673 R8 2.05581 -0.00047 0.00000 -0.00133 -0.00133 2.05448 R9 2.85774 -0.00031 0.00000 -0.00101 -0.00101 2.85673 R10 2.08559 -0.00054 0.00000 -0.00163 -0.00163 2.08396 R11 2.07184 -0.00058 0.00000 -0.00171 -0.00171 2.07013 R12 2.90955 -0.00022 0.00000 -0.00070 -0.00070 2.90885 R13 2.08559 -0.00054 0.00000 -0.00163 -0.00163 2.08396 R14 2.07184 -0.00058 0.00000 -0.00171 -0.00171 2.07013 A1 2.10688 0.00003 0.00000 0.00010 0.00010 2.10698 A2 2.06906 0.00008 0.00000 0.00056 0.00056 2.06963 A3 2.10707 -0.00011 0.00000 -0.00067 -0.00067 2.10640 A4 2.10688 0.00003 0.00000 0.00010 0.00010 2.10698 A5 2.06906 0.00008 0.00000 0.00056 0.00056 2.06963 A6 2.10707 -0.00011 0.00000 -0.00067 -0.00067 2.10640 A7 2.10850 -0.00005 0.00000 -0.00029 -0.00029 2.10820 A8 2.10146 -0.00004 0.00000 -0.00022 -0.00022 2.10124 A9 2.07114 0.00008 0.00000 0.00054 0.00054 2.07168 A10 2.10850 -0.00005 0.00000 -0.00029 -0.00029 2.10820 A11 2.10146 -0.00004 0.00000 -0.00022 -0.00022 2.10124 A12 2.07114 0.00008 0.00000 0.00054 0.00054 2.07168 A13 1.89250 -0.00009 0.00000 -0.00137 -0.00137 1.89113 A14 1.93495 -0.00004 0.00000 -0.00004 -0.00004 1.93491 A15 1.95311 0.00002 0.00000 0.00031 0.00031 1.95342 A16 1.84952 -0.00002 0.00000 -0.00031 -0.00031 1.84921 A17 1.91169 0.00006 0.00000 0.00052 0.00052 1.91221 A18 1.91890 0.00007 0.00000 0.00083 0.00083 1.91974 A19 1.95311 0.00002 0.00000 0.00031 0.00031 1.95342 A20 1.89250 -0.00009 0.00000 -0.00137 -0.00137 1.89113 A21 1.93495 -0.00004 0.00000 -0.00004 -0.00004 1.93491 A22 1.91169 0.00006 0.00000 0.00052 0.00052 1.91221 A23 1.91890 0.00007 0.00000 0.00083 0.00083 1.91974 A24 1.84952 -0.00002 0.00000 -0.00031 -0.00031 1.84921 D1 0.24079 0.00000 0.00000 0.00042 0.00042 0.24121 D2 -2.92091 0.00001 0.00000 0.00055 0.00055 -2.92036 D3 -2.92091 0.00001 0.00000 0.00055 0.00055 -2.92036 D4 0.20058 0.00002 0.00000 0.00067 0.00068 0.20125 D5 3.10505 0.00002 0.00000 -0.00010 -0.00010 3.10494 D6 0.03376 0.00000 0.00000 -0.00049 -0.00049 0.03327 D7 -0.01600 0.00001 0.00000 -0.00025 -0.00025 -0.01625 D8 -3.08729 -0.00002 0.00000 -0.00064 -0.00064 -3.08793 D9 3.10504 0.00002 0.00000 -0.00010 -0.00010 3.10494 D10 0.03376 0.00000 0.00000 -0.00049 -0.00049 0.03327 D11 -0.01600 0.00001 0.00000 -0.00025 -0.00025 -0.01625 D12 -3.08729 -0.00002 0.00000 -0.00064 -0.00064 -3.08793 D13 -0.52509 0.00004 0.00000 0.00064 0.00064 -0.52445 D14 1.58536 0.00007 0.00000 0.00057 0.00057 1.58593 D15 -2.67434 -0.00003 0.00000 -0.00063 -0.00063 -2.67496 D16 2.68532 0.00003 0.00000 0.00029 0.00029 2.68561 D17 -1.48742 0.00005 0.00000 0.00022 0.00022 -1.48719 D18 0.53608 -0.00005 0.00000 -0.00098 -0.00098 0.53510 D19 1.58536 0.00007 0.00000 0.00057 0.00057 1.58593 D20 -2.67434 -0.00003 0.00000 -0.00063 -0.00063 -2.67496 D21 -0.52509 0.00004 0.00000 0.00064 0.00064 -0.52445 D22 -1.48742 0.00005 0.00000 0.00022 0.00022 -1.48719 D23 0.53607 -0.00005 0.00000 -0.00098 -0.00098 0.53510 D24 2.68532 0.00003 0.00000 0.00030 0.00030 2.68561 D25 0.73682 -0.00003 0.00000 -0.00048 -0.00048 0.73634 D26 -1.36247 0.00003 0.00000 0.00069 0.00069 -1.36177 D27 2.89512 -0.00002 0.00000 0.00029 0.00029 2.89541 D28 -1.36247 0.00003 0.00000 0.00069 0.00069 -1.36177 D29 2.82143 0.00009 0.00000 0.00187 0.00187 2.82330 D30 0.79583 0.00004 0.00000 0.00146 0.00146 0.79729 D31 2.89512 -0.00002 0.00000 0.00029 0.00029 2.89541 D32 0.79583 0.00004 0.00000 0.00146 0.00146 0.79729 D33 -1.22977 -0.00001 0.00000 0.00106 0.00106 -1.22872 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.003151 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-4.643823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259505 0.726072 0.104174 2 6 0 -1.259505 -0.726072 -0.104173 3 6 0 -0.113393 -1.424907 -0.064116 4 6 0 -0.113393 1.424907 0.064117 5 1 0 -2.209229 1.227211 0.272949 6 1 0 -2.209228 -1.227211 -0.272949 7 1 0 -0.115869 -2.505387 -0.184618 8 1 0 -0.115869 2.505388 0.184619 9 6 0 1.195030 0.731363 -0.239720 10 1 0 1.359709 0.762662 -1.329689 11 1 0 2.036237 1.272103 0.207514 12 6 0 1.195030 -0.731363 0.239720 13 1 0 1.359709 -0.762662 1.329689 14 1 0 2.036237 -1.272103 -0.207514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467015 0.000000 3 C 2.443073 1.342962 0.000000 4 C 1.342962 2.443073 2.852697 0.000000 5 H 1.087015 2.204430 3.397038 2.115472 0.000000 6 H 2.204430 1.087015 2.115472 3.397038 2.514397 7 H 3.440005 2.116680 1.087182 3.938158 4.303930 8 H 2.116680 3.440005 3.938158 1.087182 2.454321 9 C 2.478513 2.857836 2.528301 1.511717 3.478170 10 H 2.986232 3.252460 2.925263 2.133376 3.939742 11 H 3.342266 3.866751 3.459560 2.159820 4.246207 12 C 2.857836 2.478513 1.511717 2.528301 3.927606 13 H 3.252460 2.986232 2.133376 2.925262 4.220617 14 H 3.866751 3.342266 2.159820 3.459560 4.949888 6 7 8 9 10 6 H 0.000000 7 H 2.454321 0.000000 8 H 4.303930 5.024361 0.000000 9 C 3.927606 3.492570 2.246259 0.000000 10 H 4.220617 3.764129 2.739991 1.102784 0.000000 11 H 4.949888 4.365176 2.480540 1.095467 1.755054 12 C 3.478170 2.246259 3.492570 1.539296 2.173080 13 H 3.939742 2.739991 3.764129 2.173080 3.065764 14 H 4.246207 2.480540 4.365176 2.173142 2.420173 11 12 13 14 11 H 0.000000 12 C 2.173142 0.000000 13 H 2.420173 1.102784 0.000000 14 H 2.577835 1.095467 1.755054 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 -1.259670 0.726073 0.104174 2 6 0 -1.259670 -0.726072 -0.104174 3 6 0 -0.113559 -1.424907 -0.064116 4 6 0 -0.113558 1.424907 0.064117 5 1 0 -2.209394 1.227212 0.272949 6 1 0 -2.209394 -1.227210 -0.272949 7 1 0 -0.116036 -2.505388 -0.184618 8 1 0 -0.116034 2.505388 0.184619 9 6 0 1.194864 0.731363 -0.239720 10 1 0 1.359544 0.762661 -1.329689 11 1 0 2.036072 1.272102 0.207514 12 6 0 1.194864 -0.731364 0.239720 13 1 0 1.359543 -0.762662 1.329689 14 1 0 2.036071 -1.272104 -0.207514 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564081 5.0459114 2.6755335 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6377743882 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfcyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.430962440 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0101 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 -0.000080794 -0.000047814 -0.000003920 2 6 -0.000080794 0.000047811 0.000003914 3 6 0.000048125 -0.000024036 -0.000012810 4 6 0.000048122 0.000024037 0.000012800 5 1 -0.000008686 0.000023009 -0.000003410 6 1 -0.000008687 -0.000023009 0.000003418 7 1 -0.000017161 -0.000010131 -0.000001743 8 1 -0.000017156 0.000010133 0.000001742 9 6 0.000043686 -0.000087861 0.000018312 10 1 0.000009905 -0.000000371 -0.000015284 11 1 0.000004918 -0.000005782 -0.000005488 12 6 0.000043689 0.000087881 -0.000018315 13 1 0.000009910 0.000000357 0.000015289 14 1 0.000004924 0.000005777 0.000005494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087881 RMS 0.000033301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084500 RMS 0.000022430 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.48D-06 DEPred=-4.64D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-03 DXNew= 5.0454D-01 2.0829D-02 Trust test= 9.65D-01 RLast= 6.94D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00563 0.01174 0.01339 0.01547 0.01954 Eigenvalues --- 0.01988 0.02322 0.03779 0.04052 0.05440 Eigenvalues --- 0.05900 0.09183 0.09284 0.09422 0.12013 Eigenvalues --- 0.15715 0.15958 0.15974 0.15998 0.20497 Eigenvalues --- 0.20822 0.21999 0.27183 0.30028 0.30731 Eigenvalues --- 0.33282 0.33518 0.34001 0.34087 0.35054 Eigenvalues --- 0.35058 0.35073 0.35102 0.35609 0.53422 Eigenvalues --- 0.56998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.06159309D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96560 0.03440 Iteration 1 RMS(Cart)= 0.00014010 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77226 -0.00001 0.00001 -0.00003 -0.00002 2.77224 R2 2.53783 0.00008 0.00002 0.00012 0.00014 2.53797 R3 2.05416 0.00002 0.00005 -0.00002 0.00003 2.05419 R4 2.53783 0.00008 0.00002 0.00012 0.00014 2.53797 R5 2.05416 0.00002 0.00005 -0.00002 0.00003 2.05419 R6 2.05448 0.00001 0.00005 -0.00003 0.00001 2.05449 R7 2.85673 0.00006 0.00003 0.00014 0.00018 2.85691 R8 2.05448 0.00001 0.00005 -0.00003 0.00001 2.05449 R9 2.85673 0.00006 0.00003 0.00014 0.00018 2.85691 R10 2.08396 0.00002 0.00006 -0.00003 0.00003 2.08399 R11 2.07013 0.00000 0.00006 -0.00008 -0.00002 2.07011 R12 2.90885 -0.00007 0.00002 -0.00031 -0.00028 2.90857 R13 2.08396 0.00002 0.00006 -0.00003 0.00003 2.08399 R14 2.07013 0.00000 0.00006 -0.00008 -0.00002 2.07011 A1 2.10698 -0.00002 0.00000 -0.00007 -0.00008 2.10690 A2 2.06963 0.00003 -0.00002 0.00016 0.00014 2.06977 A3 2.10640 0.00000 0.00002 -0.00009 -0.00006 2.10634 A4 2.10698 -0.00002 0.00000 -0.00007 -0.00008 2.10690 A5 2.06963 0.00003 -0.00002 0.00016 0.00014 2.06977 A6 2.10640 0.00000 0.00002 -0.00009 -0.00006 2.10634 A7 2.10820 -0.00003 0.00001 -0.00019 -0.00018 2.10803 A8 2.10124 0.00003 0.00001 0.00011 0.00012 2.10136 A9 2.07168 0.00001 -0.00002 0.00007 0.00005 2.07173 A10 2.10820 -0.00003 0.00001 -0.00019 -0.00018 2.10803 A11 2.10124 0.00003 0.00001 0.00011 0.00012 2.10136 A12 2.07168 0.00001 -0.00002 0.00007 0.00005 2.07173 A13 1.89113 0.00000 0.00005 -0.00001 0.00004 1.89117 A14 1.93491 0.00001 0.00000 0.00006 0.00006 1.93497 A15 1.95342 0.00000 -0.00001 -0.00002 -0.00003 1.95339 A16 1.84921 0.00000 0.00001 -0.00006 -0.00005 1.84916 A17 1.91221 0.00000 -0.00002 0.00003 0.00001 1.91222 A18 1.91974 -0.00001 -0.00003 0.00000 -0.00003 1.91970 A19 1.95342 0.00000 -0.00001 -0.00002 -0.00003 1.95339 A20 1.89113 0.00000 0.00005 -0.00001 0.00004 1.89117 A21 1.93491 0.00001 0.00000 0.00006 0.00006 1.93497 A22 1.91221 0.00000 -0.00002 0.00003 0.00001 1.91222 A23 1.91974 -0.00001 -0.00003 0.00000 -0.00003 1.91970 A24 1.84921 0.00000 0.00001 -0.00006 -0.00005 1.84916 D1 0.24121 -0.00001 -0.00001 -0.00033 -0.00034 0.24087 D2 -2.92036 -0.00001 -0.00002 -0.00025 -0.00027 -2.92063 D3 -2.92036 -0.00001 -0.00002 -0.00025 -0.00027 -2.92063 D4 0.20125 -0.00001 -0.00002 -0.00018 -0.00020 0.20106 D5 3.10494 0.00000 0.00000 0.00008 0.00008 3.10503 D6 0.03327 0.00000 0.00002 0.00021 0.00023 0.03349 D7 -0.01625 0.00000 0.00001 0.00000 0.00001 -0.01624 D8 -3.08793 0.00000 0.00002 0.00013 0.00015 -3.08778 D9 3.10494 0.00000 0.00000 0.00008 0.00008 3.10503 D10 0.03327 0.00000 0.00002 0.00021 0.00023 0.03349 D11 -0.01625 0.00000 0.00001 0.00000 0.00001 -0.01624 D12 -3.08793 0.00000 0.00002 0.00013 0.00015 -3.08778 D13 -0.52445 -0.00001 -0.00002 -0.00009 -0.00011 -0.52456 D14 1.58593 0.00000 -0.00002 -0.00007 -0.00009 1.58584 D15 -2.67496 0.00000 0.00002 -0.00011 -0.00009 -2.67506 D16 2.68561 -0.00001 -0.00001 0.00005 0.00004 2.68565 D17 -1.48719 0.00000 -0.00001 0.00007 0.00006 -1.48713 D18 0.53510 0.00000 0.00003 0.00002 0.00006 0.53515 D19 1.58593 0.00000 -0.00002 -0.00007 -0.00009 1.58584 D20 -2.67496 0.00000 0.00002 -0.00011 -0.00009 -2.67506 D21 -0.52445 -0.00001 -0.00002 -0.00009 -0.00011 -0.52456 D22 -1.48719 0.00000 -0.00001 0.00007 0.00006 -1.48713 D23 0.53510 0.00000 0.00003 0.00002 0.00006 0.53515 D24 2.68561 -0.00001 -0.00001 0.00005 0.00004 2.68565 D25 0.73634 0.00000 0.00002 -0.00005 -0.00004 0.73631 D26 -1.36177 -0.00001 -0.00002 -0.00006 -0.00008 -1.36185 D27 2.89541 0.00000 -0.00001 0.00001 0.00000 2.89540 D28 -1.36177 -0.00001 -0.00002 -0.00006 -0.00008 -1.36185 D29 2.82330 -0.00001 -0.00006 -0.00006 -0.00012 2.82317 D30 0.79729 0.00000 -0.00005 0.00001 -0.00005 0.79724 D31 2.89541 0.00000 -0.00001 0.00001 0.00000 2.89540 D32 0.79729 0.00000 -0.00005 0.00001 -0.00005 0.79724 D33 -1.22872 0.00000 -0.00004 0.00007 0.00003 -1.22869 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-5.709735D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 -DE/DX = 0.0 ! ! R2 R(1,4) 1.343 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.343 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.087 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5117 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5117 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.1028 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5393 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1028 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.721 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.581 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.688 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.721 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.581 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.688 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.7912 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.3921 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6984 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.7912 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.3921 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6984 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.3536 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8619 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9228 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9521 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5614 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9929 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9228 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.3536 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.8619 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5614 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9929 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9521 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 13.8202 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -167.3243 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -167.3244 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 11.5311 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 177.9002 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.906 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.931 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -176.9252 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 177.9002 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.906 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.931 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -176.9252 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -30.0487 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 90.8671 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -153.2641 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 153.8742 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -85.21 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 30.6588 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 90.8671 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -153.2642 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -30.0487 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.21 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.6588 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.8743 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 42.1893 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.0239 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8946 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -78.0239 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.7629 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.6813 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 165.8946 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.6813 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.4002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259505 0.726072 0.104174 2 6 0 -1.259505 -0.726072 -0.104173 3 6 0 -0.113393 -1.424907 -0.064116 4 6 0 -0.113393 1.424907 0.064117 5 1 0 -2.209229 1.227211 0.272949 6 1 0 -2.209228 -1.227211 -0.272949 7 1 0 -0.115869 -2.505387 -0.184618 8 1 0 -0.115869 2.505388 0.184619 9 6 0 1.195030 0.731363 -0.239720 10 1 0 1.359709 0.762662 -1.329689 11 1 0 2.036237 1.272103 0.207514 12 6 0 1.195030 -0.731363 0.239720 13 1 0 1.359709 -0.762662 1.329689 14 1 0 2.036237 -1.272103 -0.207514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467015 0.000000 3 C 2.443073 1.342962 0.000000 4 C 1.342962 2.443073 2.852697 0.000000 5 H 1.087015 2.204430 3.397038 2.115472 0.000000 6 H 2.204430 1.087015 2.115472 3.397038 2.514397 7 H 3.440005 2.116680 1.087182 3.938158 4.303930 8 H 2.116680 3.440005 3.938158 1.087182 2.454321 9 C 2.478513 2.857836 2.528301 1.511717 3.478170 10 H 2.986232 3.252460 2.925263 2.133376 3.939742 11 H 3.342266 3.866751 3.459560 2.159820 4.246207 12 C 2.857836 2.478513 1.511717 2.528301 3.927606 13 H 3.252460 2.986232 2.133376 2.925262 4.220617 14 H 3.866751 3.342266 2.159820 3.459560 4.949888 6 7 8 9 10 6 H 0.000000 7 H 2.454321 0.000000 8 H 4.303930 5.024361 0.000000 9 C 3.927606 3.492570 2.246259 0.000000 10 H 4.220617 3.764129 2.739991 1.102784 0.000000 11 H 4.949888 4.365176 2.480540 1.095467 1.755054 12 C 3.478170 2.246259 3.492570 1.539296 2.173080 13 H 3.939742 2.739991 3.764129 2.173080 3.065764 14 H 4.246207 2.480540 4.365176 2.173142 2.420173 11 12 13 14 11 H 0.000000 12 C 2.173142 0.000000 13 H 2.420173 1.102784 0.000000 14 H 2.577835 1.095467 1.755054 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 -1.259670 0.726073 0.104174 2 6 0 -1.259670 -0.726072 -0.104174 3 6 0 -0.113559 -1.424907 -0.064116 4 6 0 -0.113558 1.424907 0.064117 5 1 0 -2.209394 1.227212 0.272949 6 1 0 -2.209394 -1.227210 -0.272949 7 1 0 -0.116036 -2.505388 -0.184618 8 1 0 -0.116034 2.505388 0.184619 9 6 0 1.194864 0.731363 -0.239720 10 1 0 1.359544 0.762661 -1.329689 11 1 0 2.036072 1.272102 0.207514 12 6 0 1.194864 -0.731364 0.239720 13 1 0 1.359543 -0.762662 1.329689 14 1 0 2.036071 -1.272104 -0.207514 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564081 5.0459114 2.6755335 ********************************************************************** 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) (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 -- -10.18521 -10.18500 -10.18151 -10.18150 -10.17887 Alpha occ. eigenvalues -- -10.17855 -0.83078 -0.73500 -0.73466 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49985 -0.48213 -0.43682 -0.41470 Alpha occ. eigenvalues -- -0.40894 -0.38546 -0.36434 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29979 -0.20599 Alpha virt. eigenvalues -- -0.01784 0.08652 0.09781 0.13999 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19482 0.21191 Alpha virt. eigenvalues -- 0.23336 0.25559 0.26916 0.34034 0.40653 Alpha virt. eigenvalues -- 0.47907 0.48110 0.52932 0.55095 0.57775 Alpha virt. eigenvalues -- 0.58451 0.59689 0.60725 0.63630 0.63947 Alpha virt. eigenvalues -- 0.64082 0.65979 0.71864 0.72744 0.76038 Alpha virt. eigenvalues -- 0.81956 0.83004 0.83471 0.84811 0.85550 Alpha virt. eigenvalues -- 0.89225 0.89382 0.92913 0.92919 0.96017 Alpha virt. eigenvalues -- 1.05022 1.05063 1.06343 1.16373 1.24386 Alpha virt. eigenvalues -- 1.31162 1.33500 1.37075 1.40890 1.43133 Alpha virt. eigenvalues -- 1.48103 1.52356 1.65277 1.69655 1.77015 Alpha virt. eigenvalues -- 1.80173 1.83316 1.86668 1.87809 1.88021 Alpha virt. eigenvalues -- 1.90219 1.95501 1.99594 2.02498 2.03020 Alpha virt. eigenvalues -- 2.09185 2.12283 2.17140 2.18192 2.24934 Alpha virt. eigenvalues -- 2.32224 2.33289 2.34749 2.38007 2.39131 Alpha virt. eigenvalues -- 2.44508 2.45564 2.46532 2.47868 2.49270 Alpha virt. eigenvalues -- 2.53066 2.56231 2.59549 2.63513 2.66717 Alpha virt. eigenvalues -- 2.67310 2.70344 2.81993 2.83176 2.88521 Alpha virt. eigenvalues -- 2.89212 3.01503 3.02787 3.25008 3.26121 Alpha virt. eigenvalues -- 3.27043 3.27709 3.31622 3.43025 3.48090 Alpha virt. eigenvalues -- 3.52708 3.76969 4.15477 4.22633 4.31371 Alpha virt. eigenvalues -- 4.51372 4.52834 4.76394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783940 0.436890 -0.037084 0.657523 0.371806 -0.046380 2 C 0.436890 4.783940 0.657523 -0.037084 -0.046380 0.371806 3 C -0.037084 0.657523 4.900146 -0.040289 0.005889 -0.048323 4 C 0.657523 -0.037084 -0.040289 4.900146 -0.048323 0.005889 5 H 0.371806 -0.046380 0.005889 -0.048323 0.647008 -0.005581 6 H -0.046380 0.371806 -0.048323 0.005889 -0.005581 0.647008 7 H 0.005022 -0.033906 0.370966 0.000342 -0.000175 -0.008746 8 H -0.033906 0.005022 0.000342 0.370966 -0.008746 -0.000175 9 C -0.040214 -0.026233 -0.028923 0.372381 0.006359 -0.000062 10 H -0.007259 0.003682 0.001484 -0.042279 -0.000177 0.000007 11 H 0.003419 0.000813 0.003845 -0.029560 -0.000155 0.000009 12 C -0.026233 -0.040214 0.372381 -0.028923 -0.000062 0.006359 13 H 0.003682 -0.007259 -0.042279 0.001484 0.000007 -0.000177 14 H 0.000813 0.003419 -0.029560 0.003845 0.000009 -0.000155 7 8 9 10 11 12 1 C 0.005022 -0.033906 -0.040214 -0.007259 0.003419 -0.026233 2 C -0.033906 0.005022 -0.026233 0.003682 0.000813 -0.040214 3 C 0.370966 0.000342 -0.028923 0.001484 0.003845 0.372381 4 C 0.000342 0.370966 0.372381 -0.042279 -0.029560 -0.028923 5 H -0.000175 -0.008746 0.006359 -0.000177 -0.000155 -0.000062 6 H -0.008746 -0.000175 -0.000062 0.000007 0.000009 0.006359 7 H 0.633083 0.000013 0.003736 0.000056 -0.000151 -0.050097 8 H 0.000013 0.633083 -0.050097 0.002492 -0.004967 0.003736 9 C 0.003736 -0.050097 4.928672 0.369889 0.372797 0.373211 10 H 0.000056 0.002492 0.369889 0.636604 -0.037951 -0.036823 11 H -0.000151 -0.004967 0.372797 -0.037951 0.634358 -0.032684 12 C -0.050097 0.003736 0.373211 -0.036823 -0.032684 4.928672 13 H 0.002492 0.000056 -0.036823 0.006896 -0.007830 0.369889 14 H -0.004967 -0.000151 -0.032684 -0.007830 -0.000022 0.372797 13 14 1 C 0.003682 0.000813 2 C -0.007259 0.003419 3 C -0.042279 -0.029560 4 C 0.001484 0.003845 5 H 0.000007 0.000009 6 H -0.000177 -0.000155 7 H 0.002492 -0.004967 8 H 0.000056 -0.000151 9 C -0.036823 -0.032684 10 H 0.006896 -0.007830 11 H -0.007830 -0.000022 12 C 0.369889 0.372797 13 H 0.636604 -0.037951 14 H -0.037951 0.634358 Mulliken charges: 1 1 C -0.072018 2 C -0.072018 3 C -0.086117 4 C -0.086117 5 H 0.078521 6 H 0.078521 7 H 0.082333 8 H 0.082333 9 C -0.212010 10 H 0.111209 11 H 0.098081 12 C -0.212010 13 H 0.111209 14 H 0.098081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006503 2 C 0.006503 3 C -0.003784 4 C -0.003784 9 C -0.002719 12 C -0.002719 Electronic spatial extent (au): = 507.9808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2672 YY= -34.6047 ZZ= -38.5252 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5318 YY= 1.1943 ZZ= -2.7261 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6077 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2430 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6335 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.0769 YYYY= -295.9886 ZZZZ= -60.8759 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0664 ZZZX= 0.0000 ZZZY= -1.8754 XXYY= -102.1689 XXZZ= -65.2796 YYZZ= -67.1239 XXYZ= 2.9427 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186377743882D+02 E-N=-9.771062409793D+02 KE= 2.310933675671D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d,p)|C6H8|YF2715|15-D ec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.259504569,0.7260724445,0.104 1736182|C,-1.2595045482,-0.7260723785,-0.1041734215|C,-0.1133930647,-1 .4249067651,-0.0641163781|C,-0.1133931019,1.4249068645,0.0641166294|H, -2.2092285559,1.2272111868,0.2729487615|H,-2.2092284982,-1.2272111424, -0.2729487151|H,-0.1158693278,-2.5053874814,-0.1846184058|H,-0.1158694 551,2.5053875807,0.1846186443|C,1.1950295155,0.7313634207,-0.239719851 8|H,1.3597089571,0.7626619849,-1.3296892509|H,2.0362370379,1.272103179 2,0.2075136299|C,1.1950295385,-0.7313632612,0.2397199703|H,1.359709047 ,-0.762661636,1.3296893536|H,2.0362370249,-1.2721029968,-0.207513584|| Version=EM64W-G09RevD.01|State=1-A|HF=-233.4309624|RMSD=1.585e-009|RMS F=3.330e-005|Dipole=0.154867,0.,0.|Quadrupole=1.138871,0.8879368,-2.02 68078,0.,0.0000001,0.2811047|PG=C01 [X(C6H8)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 17:06:00 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfcyclo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.259504569,0.7260724445,0.1041736182 C,0,-1.2595045482,-0.7260723785,-0.1041734215 C,0,-0.1133930647,-1.4249067651,-0.0641163781 C,0,-0.1133931019,1.4249068645,0.0641166294 H,0,-2.2092285559,1.2272111868,0.2729487615 H,0,-2.2092284982,-1.2272111424,-0.2729487151 H,0,-0.1158693278,-2.5053874814,-0.1846184058 H,0,-0.1158694551,2.5053875807,0.1846186443 C,0,1.1950295155,0.7313634207,-0.2397198518 H,0,1.3597089571,0.7626619849,-1.3296892509 H,0,2.0362370379,1.2721031792,0.2075136299 C,0,1.1950295385,-0.7313632612,0.2397199703 H,0,1.359709047,-0.762661636,1.3296893536 H,0,2.0362370249,-1.2721029968,-0.207513584 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.343 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.343 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.087 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0872 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5117 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5117 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1028 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5393 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1028 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.721 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.581 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.688 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.721 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.581 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.688 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.7912 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.3921 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 118.6984 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 120.7912 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 120.3921 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 118.6984 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.3536 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 110.8619 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 111.9228 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9521 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5614 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9929 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 111.9228 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.3536 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 110.8619 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5614 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.9929 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9521 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 13.8202 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -167.3243 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -167.3244 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 11.5311 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 177.9002 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 1.906 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.931 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -176.9252 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 177.9002 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 1.906 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.931 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) -176.9252 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) -30.0487 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 90.8671 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -153.2641 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 153.8742 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -85.21 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 30.6588 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 90.8671 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -153.2642 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) -30.0487 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -85.21 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 30.6588 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 153.8743 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) 42.1893 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -78.0239 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 165.8946 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -78.0239 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 161.7629 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 45.6813 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 165.8946 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 45.6813 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -70.4002 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 -1.259505 0.726072 0.104174 2 6 0 -1.259505 -0.726072 -0.104173 3 6 0 -0.113393 -1.424907 -0.064116 4 6 0 -0.113393 1.424907 0.064117 5 1 0 -2.209229 1.227211 0.272949 6 1 0 -2.209228 -1.227211 -0.272949 7 1 0 -0.115869 -2.505387 -0.184618 8 1 0 -0.115869 2.505388 0.184619 9 6 0 1.195030 0.731363 -0.239720 10 1 0 1.359709 0.762662 -1.329689 11 1 0 2.036237 1.272103 0.207514 12 6 0 1.195030 -0.731363 0.239720 13 1 0 1.359709 -0.762662 1.329689 14 1 0 2.036237 -1.272103 -0.207514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467015 0.000000 3 C 2.443073 1.342962 0.000000 4 C 1.342962 2.443073 2.852697 0.000000 5 H 1.087015 2.204430 3.397038 2.115472 0.000000 6 H 2.204430 1.087015 2.115472 3.397038 2.514397 7 H 3.440005 2.116680 1.087182 3.938158 4.303930 8 H 2.116680 3.440005 3.938158 1.087182 2.454321 9 C 2.478513 2.857836 2.528301 1.511717 3.478170 10 H 2.986232 3.252460 2.925263 2.133376 3.939742 11 H 3.342266 3.866751 3.459560 2.159820 4.246207 12 C 2.857836 2.478513 1.511717 2.528301 3.927606 13 H 3.252460 2.986232 2.133376 2.925262 4.220617 14 H 3.866751 3.342266 2.159820 3.459560 4.949888 6 7 8 9 10 6 H 0.000000 7 H 2.454321 0.000000 8 H 4.303930 5.024361 0.000000 9 C 3.927606 3.492570 2.246259 0.000000 10 H 4.220617 3.764129 2.739991 1.102784 0.000000 11 H 4.949888 4.365176 2.480540 1.095467 1.755054 12 C 3.478170 2.246259 3.492570 1.539296 2.173080 13 H 3.939742 2.739991 3.764129 2.173080 3.065764 14 H 4.246207 2.480540 4.365176 2.173142 2.420173 11 12 13 14 11 H 0.000000 12 C 2.173142 0.000000 13 H 2.420173 1.102784 0.000000 14 H 2.577835 1.095467 1.755054 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 -1.259670 0.726073 0.104174 2 6 0 -1.259670 -0.726072 -0.104174 3 6 0 -0.113559 -1.424907 -0.064116 4 6 0 -0.113558 1.424907 0.064117 5 1 0 -2.209394 1.227212 0.272949 6 1 0 -2.209394 -1.227210 -0.272949 7 1 0 -0.116036 -2.505388 -0.184618 8 1 0 -0.116034 2.505388 0.184619 9 6 0 1.194864 0.731363 -0.239720 10 1 0 1.359544 0.762661 -1.329689 11 1 0 2.036072 1.272102 0.207514 12 6 0 1.194864 -0.731364 0.239720 13 1 0 1.359543 -0.762662 1.329689 14 1 0 2.036071 -1.272104 -0.207514 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0564081 5.0459114 2.6755335 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6377743882 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\yfcyclo.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=37451866. 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) = -233.430962440 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 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=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.33D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.96D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.93D-05. 23 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.77D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.29D-13 6.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 236 with 45 vectors. Isotropic polarizability for W= 0.000000 58.27 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) (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 -- -10.18521 -10.18500 -10.18151 -10.18150 -10.17887 Alpha occ. eigenvalues -- -10.17855 -0.83078 -0.73500 -0.73466 -0.61266 Alpha occ. eigenvalues -- -0.58213 -0.49985 -0.48213 -0.43682 -0.41470 Alpha occ. eigenvalues -- -0.40894 -0.38546 -0.36434 -0.32782 -0.31276 Alpha occ. eigenvalues -- -0.29979 -0.20599 Alpha virt. eigenvalues -- -0.01784 0.08652 0.09781 0.13999 0.14112 Alpha virt. eigenvalues -- 0.15357 0.16850 0.17368 0.19482 0.21191 Alpha virt. eigenvalues -- 0.23336 0.25559 0.26916 0.34034 0.40653 Alpha virt. eigenvalues -- 0.47907 0.48110 0.52932 0.55095 0.57775 Alpha virt. eigenvalues -- 0.58451 0.59689 0.60725 0.63630 0.63947 Alpha virt. eigenvalues -- 0.64082 0.65979 0.71864 0.72744 0.76038 Alpha virt. eigenvalues -- 0.81956 0.83004 0.83471 0.84811 0.85550 Alpha virt. eigenvalues -- 0.89225 0.89382 0.92913 0.92919 0.96017 Alpha virt. eigenvalues -- 1.05022 1.05063 1.06343 1.16373 1.24386 Alpha virt. eigenvalues -- 1.31162 1.33500 1.37075 1.40890 1.43133 Alpha virt. eigenvalues -- 1.48103 1.52356 1.65277 1.69655 1.77015 Alpha virt. eigenvalues -- 1.80173 1.83316 1.86668 1.87809 1.88021 Alpha virt. eigenvalues -- 1.90219 1.95501 1.99594 2.02498 2.03020 Alpha virt. eigenvalues -- 2.09185 2.12283 2.17140 2.18192 2.24934 Alpha virt. eigenvalues -- 2.32224 2.33289 2.34749 2.38007 2.39131 Alpha virt. eigenvalues -- 2.44508 2.45564 2.46532 2.47868 2.49270 Alpha virt. eigenvalues -- 2.53066 2.56231 2.59549 2.63513 2.66717 Alpha virt. eigenvalues -- 2.67310 2.70344 2.81993 2.83176 2.88521 Alpha virt. eigenvalues -- 2.89212 3.01503 3.02787 3.25008 3.26121 Alpha virt. eigenvalues -- 3.27043 3.27709 3.31622 3.43025 3.48090 Alpha virt. eigenvalues -- 3.52708 3.76969 4.15477 4.22633 4.31371 Alpha virt. eigenvalues -- 4.51372 4.52834 4.76394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783940 0.436890 -0.037084 0.657523 0.371806 -0.046380 2 C 0.436890 4.783940 0.657523 -0.037084 -0.046380 0.371806 3 C -0.037084 0.657523 4.900146 -0.040289 0.005889 -0.048323 4 C 0.657523 -0.037084 -0.040289 4.900146 -0.048323 0.005889 5 H 0.371806 -0.046380 0.005889 -0.048323 0.647008 -0.005581 6 H -0.046380 0.371806 -0.048323 0.005889 -0.005581 0.647008 7 H 0.005022 -0.033906 0.370966 0.000342 -0.000175 -0.008746 8 H -0.033906 0.005022 0.000342 0.370966 -0.008746 -0.000175 9 C -0.040214 -0.026233 -0.028923 0.372381 0.006359 -0.000062 10 H -0.007259 0.003682 0.001484 -0.042279 -0.000177 0.000007 11 H 0.003419 0.000813 0.003845 -0.029560 -0.000155 0.000009 12 C -0.026233 -0.040214 0.372381 -0.028923 -0.000062 0.006359 13 H 0.003682 -0.007259 -0.042279 0.001484 0.000007 -0.000177 14 H 0.000813 0.003419 -0.029560 0.003845 0.000009 -0.000155 7 8 9 10 11 12 1 C 0.005022 -0.033906 -0.040214 -0.007259 0.003419 -0.026233 2 C -0.033906 0.005022 -0.026233 0.003682 0.000813 -0.040214 3 C 0.370966 0.000342 -0.028923 0.001484 0.003845 0.372381 4 C 0.000342 0.370966 0.372381 -0.042279 -0.029560 -0.028923 5 H -0.000175 -0.008746 0.006359 -0.000177 -0.000155 -0.000062 6 H -0.008746 -0.000175 -0.000062 0.000007 0.000009 0.006359 7 H 0.633083 0.000013 0.003736 0.000056 -0.000151 -0.050097 8 H 0.000013 0.633083 -0.050097 0.002492 -0.004967 0.003736 9 C 0.003736 -0.050097 4.928672 0.369889 0.372797 0.373210 10 H 0.000056 0.002492 0.369889 0.636604 -0.037951 -0.036823 11 H -0.000151 -0.004967 0.372797 -0.037951 0.634358 -0.032684 12 C -0.050097 0.003736 0.373210 -0.036823 -0.032684 4.928672 13 H 0.002492 0.000056 -0.036823 0.006896 -0.007830 0.369889 14 H -0.004967 -0.000151 -0.032684 -0.007830 -0.000022 0.372797 13 14 1 C 0.003682 0.000813 2 C -0.007259 0.003419 3 C -0.042279 -0.029560 4 C 0.001484 0.003845 5 H 0.000007 0.000009 6 H -0.000177 -0.000155 7 H 0.002492 -0.004967 8 H 0.000056 -0.000151 9 C -0.036823 -0.032684 10 H 0.006896 -0.007830 11 H -0.007830 -0.000022 12 C 0.369889 0.372797 13 H 0.636604 -0.037951 14 H -0.037951 0.634358 Mulliken charges: 1 1 C -0.072018 2 C -0.072018 3 C -0.086117 4 C -0.086117 5 H 0.078521 6 H 0.078521 7 H 0.082333 8 H 0.082333 9 C -0.212010 10 H 0.111209 11 H 0.098081 12 C -0.212010 13 H 0.111209 14 H 0.098081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006503 2 C 0.006503 3 C -0.003784 4 C -0.003784 9 C -0.002719 12 C -0.002719 APT charges: 1 1 C -0.000907 2 C -0.000907 3 C -0.030785 4 C -0.030784 5 H 0.002924 6 H 0.002924 7 H -0.000654 8 H -0.000654 9 C 0.100430 10 H -0.041703 11 H -0.029306 12 C 0.100430 13 H -0.041703 14 H -0.029306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002017 2 C 0.002017 3 C -0.031439 4 C -0.031439 9 C 0.029421 12 C 0.029421 Electronic spatial extent (au): = 507.9808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3936 Y= 0.0000 Z= 0.0000 Tot= 0.3936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2672 YY= -34.6047 ZZ= -38.5252 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5318 YY= 1.1943 ZZ= -2.7261 XY= 0.0000 XZ= 0.0000 YZ= 0.3781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6077 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2430 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6335 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.0769 YYYY= -295.9886 ZZZZ= -60.8759 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.0664 ZZZX= 0.0000 ZZZY= -1.8754 XXYY= -102.1689 XXZZ= -65.2796 YYZZ= -67.1239 XXYZ= 2.9427 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186377743882D+02 E-N=-9.771062408850D+02 KE= 2.310933675281D+02 Exact polarizability: 69.787 0.000 69.792 0.000 1.553 35.244 Approx polarizability: 106.306 0.000 106.638 0.000 2.368 52.208 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 --- -14.0687 -8.1948 -7.7713 -0.0006 -0.0004 0.0007 Low frequencies --- 188.7389 300.2673 479.9517 Diagonal vibrational polarizability: 0.9984169 1.1354133 3.8313882 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 -- 188.7388 300.2669 479.9517 Red. masses -- 1.7759 2.2019 2.7124 Frc consts -- 0.0373 0.1170 0.3681 IR Inten -- 0.5523 0.7600 5.0683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 0.11 -0.10 -0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 -0.11 -0.10 -0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 4 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 5 1 -0.04 0.04 -0.24 0.04 0.01 0.13 0.17 -0.06 0.15 6 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 7 1 -0.06 -0.02 0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 8 1 -0.06 0.02 -0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 9 6 0.04 0.05 0.14 0.05 0.01 0.04 0.13 0.13 -0.07 10 1 0.29 0.29 0.18 0.34 0.08 0.09 0.31 0.33 -0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 0.09 0.00 0.19 12 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 13 1 0.29 -0.29 -0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 14 1 -0.07 0.00 -0.41 0.07 0.00 0.29 -0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3551 572.1180 674.3317 Red. masses -- 2.1477 5.4071 1.2854 Frc consts -- 0.3413 1.0428 0.3444 IR Inten -- 0.2293 0.1712 49.2689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 -0.05 0.04 -0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 0.05 0.04 -0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 0.04 0.01 -0.06 4 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 0.01 -0.06 5 1 0.04 -0.08 0.52 -0.06 0.22 0.05 -0.03 -0.07 0.43 6 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 0.03 -0.07 0.43 7 1 -0.01 0.01 -0.02 0.07 0.36 -0.19 -0.10 -0.05 0.45 8 1 -0.01 -0.01 0.02 0.07 -0.36 0.19 0.10 -0.05 0.45 9 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 -0.02 -0.04 -0.01 10 1 0.31 0.07 0.04 0.18 -0.07 -0.03 0.19 -0.01 0.03 11 1 -0.13 0.05 0.23 0.03 0.20 -0.03 -0.13 -0.01 0.16 12 6 0.01 -0.02 0.01 0.19 0.06 0.03 0.02 -0.04 -0.01 13 1 0.31 -0.07 -0.04 0.18 0.07 0.03 -0.19 -0.01 0.03 14 1 -0.13 -0.05 -0.23 0.03 -0.20 0.03 0.13 -0.01 0.16 7 8 9 A A A Frequencies -- 761.6415 781.7383 856.6359 Red. masses -- 1.6511 1.4972 3.3185 Frc consts -- 0.5643 0.5391 1.4348 IR Inten -- 8.4101 0.7314 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.02 0.01 -0.04 0.12 -0.08 0.02 0.04 2 6 0.09 0.06 0.02 0.01 0.04 -0.12 -0.08 -0.02 -0.04 3 6 0.02 -0.05 0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 4 6 -0.02 -0.05 0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 5 1 -0.13 0.06 -0.24 -0.02 0.03 -0.26 -0.14 -0.05 -0.05 6 1 0.13 0.06 -0.24 -0.02 -0.03 0.26 -0.14 0.05 0.05 7 1 -0.06 -0.02 -0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 8 1 0.06 -0.02 -0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 9 6 -0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 10 1 0.22 0.42 -0.04 -0.11 0.00 0.01 -0.05 0.04 -0.10 11 1 -0.13 -0.16 0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 12 6 0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 13 1 -0.22 0.42 -0.04 -0.11 0.00 -0.01 -0.05 -0.04 0.10 14 1 0.13 -0.16 0.31 0.03 0.01 0.04 0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 935.6420 969.1883 973.9463 Red. masses -- 2.2530 2.7499 1.3338 Frc consts -- 1.1621 1.5219 0.7454 IR Inten -- 5.5507 0.6703 2.2058 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.01 -0.12 0.20 0.06 0.03 -0.01 -0.08 2 6 -0.05 0.04 -0.01 -0.12 -0.20 -0.06 -0.03 -0.01 -0.08 3 6 -0.08 -0.14 -0.03 0.05 -0.09 0.00 -0.01 0.04 0.07 4 6 0.08 -0.14 -0.03 0.05 0.09 0.00 0.01 0.04 0.07 5 1 0.18 0.24 0.07 -0.04 0.38 0.05 0.07 -0.12 0.50 6 1 -0.18 0.24 0.07 -0.04 -0.38 -0.05 -0.07 -0.12 0.50 7 1 -0.23 -0.15 -0.04 0.42 -0.11 0.11 0.06 0.09 -0.43 8 1 0.23 -0.15 -0.04 0.42 0.11 -0.11 -0.06 0.09 -0.43 9 6 -0.15 0.05 0.03 0.03 -0.08 0.04 -0.03 -0.02 0.00 10 1 -0.14 0.16 0.03 0.05 -0.12 0.04 -0.02 0.09 0.01 11 1 -0.33 0.34 0.04 0.11 -0.19 0.02 -0.02 -0.08 0.05 12 6 0.15 0.05 0.03 0.03 0.08 -0.04 0.03 -0.02 0.00 13 1 0.14 0.16 0.03 0.05 0.12 -0.04 0.02 0.09 0.01 14 1 0.33 0.34 0.04 0.11 0.19 -0.02 0.02 -0.08 0.05 13 14 15 A A A Frequencies -- 990.5617 1009.9708 1045.8305 Red. masses -- 1.2497 3.1859 2.0091 Frc consts -- 0.7225 1.9147 1.2947 IR Inten -- 0.0309 2.5930 1.2007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.16 -0.09 0.02 -0.01 0.02 -0.01 2 6 -0.01 -0.02 0.08 -0.16 -0.09 0.02 -0.01 -0.02 0.01 3 6 0.02 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.02 -0.11 4 6 0.02 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.02 0.11 5 1 0.07 -0.05 0.57 0.13 -0.03 -0.33 -0.04 0.00 -0.12 6 1 0.07 0.05 -0.57 -0.13 -0.03 -0.33 -0.04 0.00 0.12 7 1 -0.04 -0.04 0.39 0.00 0.14 0.23 0.01 -0.05 0.16 8 1 -0.04 0.04 -0.39 0.00 0.14 0.23 0.01 0.05 -0.16 9 6 0.00 0.02 0.01 -0.16 -0.09 -0.03 -0.02 0.00 -0.18 10 1 -0.07 0.04 0.00 0.09 0.20 0.02 0.48 0.11 -0.09 11 1 0.01 0.03 -0.03 -0.25 -0.18 0.25 -0.27 0.01 0.29 12 6 0.00 -0.02 -0.01 0.16 -0.09 -0.03 -0.02 0.00 0.18 13 1 -0.07 -0.04 0.00 -0.09 0.20 0.02 0.48 -0.11 0.09 14 1 0.01 -0.03 0.03 0.25 -0.18 0.25 -0.27 -0.01 -0.29 16 17 18 A A A Frequencies -- 1073.7029 1176.8795 1191.6858 Red. masses -- 1.6882 1.0336 1.1395 Frc consts -- 1.1467 0.8435 0.9535 IR Inten -- 2.0870 0.0228 4.2568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.01 -0.06 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 0.05 0.04 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.05 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 5 1 0.15 0.34 -0.05 0.22 0.39 0.03 -0.03 -0.06 0.05 6 1 0.15 -0.34 0.05 0.22 -0.39 -0.03 0.03 -0.06 0.05 7 1 0.17 0.05 -0.04 -0.42 0.02 -0.04 -0.11 -0.01 0.08 8 1 0.17 -0.05 0.04 -0.42 -0.02 0.04 0.11 -0.01 0.08 9 6 -0.06 0.13 -0.02 -0.01 0.02 -0.02 0.01 -0.01 0.05 10 1 -0.19 0.26 -0.04 0.05 -0.01 -0.01 -0.38 0.48 0.00 11 1 -0.19 0.38 -0.08 0.16 -0.30 0.04 0.20 -0.23 -0.05 12 6 -0.06 -0.13 0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.05 13 1 -0.19 -0.26 0.04 0.05 0.01 0.01 0.38 0.48 0.00 14 1 -0.19 -0.38 0.08 0.16 0.30 -0.04 -0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1207.8571 1273.2782 1360.0115 Red. masses -- 1.0981 1.2082 1.2920 Frc consts -- 0.9439 1.1540 1.4080 IR Inten -- 0.7599 4.9940 0.5291 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.03 0.01 0.00 0.02 0.04 0.01 2 6 -0.02 0.03 -0.01 0.03 -0.01 0.00 -0.02 0.04 0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.02 -0.05 0.01 0.00 4 6 -0.04 -0.03 -0.01 -0.03 0.02 0.02 0.05 0.01 0.00 5 1 0.21 0.37 0.05 0.13 0.19 0.00 -0.15 -0.29 -0.03 6 1 -0.21 0.37 0.05 0.13 -0.19 0.00 0.15 -0.29 -0.03 7 1 0.53 -0.04 0.07 -0.21 -0.02 0.00 0.33 0.01 0.04 8 1 -0.53 -0.04 0.07 -0.21 0.02 0.00 -0.33 0.01 0.04 9 6 0.00 -0.02 0.00 0.01 -0.06 0.05 0.06 -0.07 0.00 10 1 -0.04 0.05 0.00 0.10 -0.37 0.06 -0.12 0.19 -0.02 11 1 0.05 -0.12 0.02 -0.27 0.41 0.00 -0.23 0.40 -0.03 12 6 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.06 -0.07 0.00 13 1 0.04 0.05 0.00 0.10 0.37 -0.06 0.12 0.19 -0.02 14 1 -0.05 -0.12 0.02 -0.27 -0.41 0.00 0.23 0.40 -0.03 22 23 24 A A A Frequencies -- 1369.3491 1409.6818 1448.0096 Red. masses -- 1.5829 1.5845 1.6796 Frc consts -- 1.7487 1.8552 2.0750 IR Inten -- 2.2935 1.4451 0.1129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.13 0.02 2 6 -0.02 0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.13 -0.02 3 6 0.03 0.03 -0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.03 -0.03 0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 5 1 -0.06 -0.08 -0.02 0.23 0.38 0.03 -0.28 -0.35 -0.03 6 1 -0.06 0.08 0.02 -0.23 0.38 0.03 -0.28 0.35 0.03 7 1 0.14 0.02 0.02 -0.31 0.06 -0.04 -0.48 0.05 -0.06 8 1 0.14 -0.02 -0.02 0.31 0.06 -0.04 -0.48 -0.05 0.06 9 6 -0.05 0.14 0.03 0.09 -0.06 -0.01 -0.01 0.00 0.00 10 1 0.26 -0.59 0.05 -0.11 0.12 -0.03 -0.11 -0.02 -0.01 11 1 0.12 -0.10 -0.01 -0.15 0.34 -0.02 -0.08 0.04 0.08 12 6 -0.05 -0.14 -0.03 -0.09 -0.06 -0.01 -0.01 0.00 0.00 13 1 0.26 0.59 -0.05 0.11 0.12 -0.03 -0.11 0.02 0.01 14 1 0.12 0.10 0.01 0.15 0.34 -0.02 -0.08 -0.04 -0.08 25 26 27 A A A Frequencies -- 1481.5701 1493.3532 1657.2689 Red. masses -- 1.0792 1.1103 7.1871 Frc consts -- 1.3957 1.4589 11.6303 IR Inten -- 1.7631 2.1687 1.6865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.33 0.16 -0.03 4 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.33 -0.16 0.03 5 1 0.01 0.03 0.00 0.03 0.03 0.01 0.05 -0.18 -0.04 6 1 -0.01 0.03 0.00 0.03 -0.03 -0.01 0.05 0.18 0.04 7 1 0.00 0.00 0.00 0.07 -0.01 0.01 0.24 0.19 0.07 8 1 0.00 0.00 0.00 0.07 0.01 -0.01 0.24 -0.19 -0.07 9 6 -0.04 -0.03 0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 10 1 0.42 0.24 0.09 -0.43 -0.22 -0.09 0.09 -0.02 0.01 11 1 0.16 0.11 -0.47 -0.15 -0.10 0.47 0.20 -0.19 -0.07 12 6 0.04 -0.03 0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 13 1 -0.42 0.24 0.09 -0.43 0.22 0.09 0.09 0.02 -0.01 14 1 -0.16 0.11 -0.47 -0.15 0.10 -0.47 0.20 0.19 0.07 28 29 30 A A A Frequencies -- 1721.1336 2979.1707 2989.7736 Red. masses -- 5.4430 1.0744 1.0696 Frc consts -- 9.4999 5.6182 5.6329 IR Inten -- 0.4853 15.3445 60.3411 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 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.41 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.04 0.01 0.00 0.01 0.01 -0.05 0.02 0.01 -0.05 10 1 0.07 0.01 0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.67 11 1 0.12 -0.03 -0.10 -0.05 -0.03 -0.04 -0.14 -0.09 -0.09 12 6 -0.04 0.01 0.00 0.01 -0.01 0.05 -0.02 0.01 -0.05 13 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 0.09 -0.01 0.67 14 1 -0.12 -0.03 -0.10 -0.05 0.03 0.04 0.14 -0.09 -0.09 31 32 33 A A A Frequencies -- 3074.6417 3074.7736 3164.2271 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0532 6.0874 6.3926 IR Inten -- 39.2476 24.3679 0.1445 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 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 -0.26 -0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 -0.26 -0.09 7 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.43 0.05 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.43 0.05 9 6 0.04 0.03 0.03 0.04 0.03 0.04 0.00 0.00 0.00 10 1 0.02 0.01 -0.06 0.04 0.01 -0.17 0.00 0.00 0.01 11 1 -0.54 -0.35 -0.29 -0.52 -0.33 -0.28 0.02 0.01 0.01 12 6 0.04 -0.03 -0.03 -0.04 0.03 0.04 0.00 0.00 0.00 13 1 0.02 -0.01 0.06 -0.04 0.01 -0.17 0.00 0.00 0.01 14 1 -0.54 0.35 0.29 0.52 -0.33 -0.28 -0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3171.0693 3185.8427 3195.0756 Red. masses -- 1.0860 1.0969 1.0992 Frc consts -- 6.4339 6.5593 6.6111 IR Inten -- 6.0637 53.1377 21.6862 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 5 1 -0.35 0.19 0.06 -0.38 0.20 0.07 0.50 -0.27 -0.09 6 1 -0.35 -0.19 -0.06 0.38 0.20 0.07 0.50 0.27 0.09 7 1 0.00 0.57 0.06 0.00 0.55 0.06 0.00 0.40 0.04 8 1 0.00 -0.57 -0.06 0.00 0.55 0.06 0.00 -0.40 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.92159 357.66407 674.53509 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00118 Z 0.00000 -0.00118 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24267 0.24217 0.12841 Rotational constants (GHZ): 5.05641 5.04591 2.67553 Zero-point vibrational energy 321545.9 (Joules/Mol) 76.85131 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.55 432.02 690.54 747.24 823.15 (Kelvin) 970.21 1095.83 1124.75 1232.51 1346.18 1394.44 1401.29 1425.20 1453.12 1504.71 1544.82 1693.27 1714.57 1737.83 1831.96 1956.75 1970.19 2028.22 2083.36 2131.65 2148.60 2384.44 2476.32 4286.36 4301.61 4423.72 4423.91 4552.61 4562.46 4583.71 4597.00 Zero-point correction= 0.122470 (Hartree/Particle) Thermal correction to Energy= 0.127659 Thermal correction to Enthalpy= 0.128603 Thermal correction to Gibbs Free Energy= 0.094208 Sum of electronic and zero-point Energies= -233.308492 Sum of electronic and thermal Energies= -233.303303 Sum of electronic and thermal Enthalpies= -233.302359 Sum of electronic and thermal Free Energies= -233.336754 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.107 20.038 72.390 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.330 14.077 7.378 Vibration 1 0.633 1.855 2.240 Vibration 2 0.693 1.673 1.415 Vibration 3 0.836 1.295 0.710 Vibration 4 0.874 1.207 0.611 Vibration 5 0.928 1.092 0.500 Q Log10(Q) Ln(Q) Total Bot 0.464788D-43 -43.332745 -99.777332 Total V=0 0.999053D+13 12.999588 29.932658 Vib (Bot) 0.157138D-55 -55.803717 -128.492808 Vib (Bot) 1 0.106089D+01 0.025672 0.059112 Vib (Bot) 2 0.633264D+00 -0.198415 -0.456868 Vib (Bot) 3 0.348480D+00 -0.457822 -1.054175 Vib (Bot) 4 0.310980D+00 -0.507267 -1.168025 Vib (Bot) 5 0.268447D+00 -0.571142 -1.315102 Vib (V=0) 0.337766D+01 0.528616 1.217183 Vib (V=0) 1 0.167282D+01 0.223448 0.514508 Vib (V=0) 2 0.130686D+01 0.116229 0.267627 Vib (V=0) 3 0.110946D+01 0.045111 0.103871 Vib (V=0) 4 0.108882D+01 0.036956 0.085094 Vib (V=0) 5 0.106751D+01 0.028371 0.065326 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105044D+06 5.021373 11.562138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080794 -0.000047815 -0.000003920 2 6 -0.000080795 0.000047812 0.000003914 3 6 0.000048123 -0.000024038 -0.000012810 4 6 0.000048120 0.000024038 0.000012800 5 1 -0.000008685 0.000023009 -0.000003411 6 1 -0.000008686 -0.000023008 0.000003418 7 1 -0.000017161 -0.000010130 -0.000001742 8 1 -0.000017156 0.000010132 0.000001742 9 6 0.000043688 -0.000087864 0.000018315 10 1 0.000009905 -0.000000371 -0.000015285 11 1 0.000004917 -0.000005783 -0.000005488 12 6 0.000043691 0.000087884 -0.000018318 13 1 0.000009910 0.000000357 0.000015290 14 1 0.000004922 0.000005778 0.000005494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087884 RMS 0.000033302 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084499 RMS 0.000022430 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 --- 0.00255 0.00700 0.01188 0.01706 0.01816 Eigenvalues --- 0.02540 0.02637 0.03751 0.04043 0.04422 Eigenvalues --- 0.05127 0.07425 0.07898 0.09237 0.10022 Eigenvalues --- 0.10931 0.11351 0.12308 0.12339 0.17999 Eigenvalues --- 0.18245 0.20080 0.25811 0.27195 0.28324 Eigenvalues --- 0.31735 0.31893 0.32847 0.33583 0.33831 Eigenvalues --- 0.35677 0.35709 0.35799 0.35866 0.56419 Eigenvalues --- 0.57522 Angle between quadratic step and forces= 53.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014642 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77226 -0.00001 0.00000 -0.00005 -0.00005 2.77221 R2 2.53783 0.00008 0.00000 0.00016 0.00016 2.53799 R3 2.05416 0.00002 0.00000 0.00004 0.00004 2.05420 R4 2.53783 0.00008 0.00000 0.00016 0.00016 2.53799 R5 2.05416 0.00002 0.00000 0.00004 0.00004 2.05420 R6 2.05448 0.00001 0.00000 0.00003 0.00003 2.05451 R7 2.85673 0.00006 0.00000 0.00018 0.00018 2.85691 R8 2.05448 0.00001 0.00000 0.00003 0.00003 2.05451 R9 2.85673 0.00006 0.00000 0.00018 0.00018 2.85691 R10 2.08396 0.00002 0.00000 0.00005 0.00005 2.08401 R11 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R12 2.90885 -0.00007 0.00000 -0.00033 -0.00033 2.90852 R13 2.08396 0.00002 0.00000 0.00005 0.00005 2.08401 R14 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 A1 2.10698 -0.00002 0.00000 -0.00009 -0.00009 2.10689 A2 2.06963 0.00003 0.00000 0.00023 0.00023 2.06986 A3 2.10640 0.00000 0.00000 -0.00015 -0.00015 2.10625 A4 2.10698 -0.00002 0.00000 -0.00009 -0.00009 2.10689 A5 2.06963 0.00003 0.00000 0.00023 0.00023 2.06986 A6 2.10640 0.00000 0.00000 -0.00015 -0.00015 2.10625 A7 2.10820 -0.00003 0.00000 -0.00022 -0.00022 2.10798 A8 2.10124 0.00003 0.00000 0.00012 0.00012 2.10135 A9 2.07168 0.00001 0.00000 0.00009 0.00009 2.07177 A10 2.10820 -0.00003 0.00000 -0.00022 -0.00022 2.10798 A11 2.10124 0.00003 0.00000 0.00012 0.00012 2.10135 A12 2.07168 0.00001 0.00000 0.00009 0.00009 2.07177 A13 1.89113 0.00000 0.00000 -0.00002 -0.00002 1.89111 A14 1.93491 0.00001 0.00000 0.00003 0.00003 1.93494 A15 1.95342 0.00000 0.00000 -0.00004 -0.00004 1.95338 A16 1.84921 0.00000 0.00000 -0.00006 -0.00006 1.84915 A17 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A18 1.91974 -0.00001 0.00000 0.00003 0.00003 1.91977 A19 1.95342 0.00000 0.00000 -0.00004 -0.00004 1.95338 A20 1.89113 0.00000 0.00000 -0.00002 -0.00002 1.89111 A21 1.93491 0.00001 0.00000 0.00003 0.00003 1.93494 A22 1.91221 0.00000 0.00000 0.00005 0.00005 1.91226 A23 1.91974 -0.00001 0.00000 0.00003 0.00003 1.91977 A24 1.84921 0.00000 0.00000 -0.00006 -0.00006 1.84915 D1 0.24121 -0.00001 0.00000 -0.00031 -0.00031 0.24090 D2 -2.92036 -0.00001 0.00000 -0.00030 -0.00030 -2.92066 D3 -2.92036 -0.00001 0.00000 -0.00030 -0.00030 -2.92066 D4 0.20125 -0.00001 0.00000 -0.00029 -0.00029 0.20097 D5 3.10494 0.00000 0.00000 0.00007 0.00007 3.10501 D6 0.03327 0.00000 0.00000 0.00022 0.00022 0.03349 D7 -0.01625 0.00000 0.00000 0.00005 0.00005 -0.01620 D8 -3.08793 0.00000 0.00000 0.00021 0.00021 -3.08772 D9 3.10494 0.00000 0.00000 0.00007 0.00007 3.10501 D10 0.03327 0.00000 0.00000 0.00022 0.00022 0.03349 D11 -0.01625 0.00000 0.00000 0.00005 0.00005 -0.01620 D12 -3.08793 0.00000 0.00000 0.00021 0.00021 -3.08772 D13 -0.52445 -0.00001 0.00000 -0.00016 -0.00016 -0.52461 D14 1.58593 0.00000 0.00000 -0.00014 -0.00014 1.58579 D15 -2.67496 0.00000 0.00000 -0.00020 -0.00020 -2.67516 D16 2.68561 -0.00001 0.00000 0.00000 0.00000 2.68561 D17 -1.48719 0.00000 0.00000 0.00003 0.00003 -1.48717 D18 0.53510 0.00000 0.00000 -0.00004 -0.00004 0.53506 D19 1.58593 0.00000 0.00000 -0.00014 -0.00014 1.58579 D20 -2.67496 0.00000 0.00000 -0.00020 -0.00020 -2.67516 D21 -0.52445 -0.00001 0.00000 -0.00016 -0.00016 -0.52461 D22 -1.48719 0.00000 0.00000 0.00003 0.00003 -1.48717 D23 0.53510 0.00000 0.00000 -0.00004 -0.00004 0.53506 D24 2.68561 -0.00001 0.00000 0.00000 0.00000 2.68561 D25 0.73634 0.00000 0.00000 0.00004 0.00004 0.73638 D26 -1.36177 -0.00001 0.00000 0.00005 0.00005 -1.36172 D27 2.89541 0.00000 0.00000 0.00007 0.00007 2.89548 D28 -1.36177 -0.00001 0.00000 0.00005 0.00005 -1.36172 D29 2.82330 -0.00001 0.00000 0.00006 0.00006 2.82336 D30 0.79729 0.00000 0.00000 0.00008 0.00008 0.79737 D31 2.89541 0.00000 0.00000 0.00007 0.00007 2.89548 D32 0.79729 0.00000 0.00000 0.00008 0.00008 0.79737 D33 -1.22872 0.00000 0.00000 0.00011 0.00011 -1.22861 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000479 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-6.508034D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.467 -DE/DX = 0.0 ! ! R2 R(1,4) 1.343 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.343 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.087 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5117 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5117 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.1028 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5393 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1028 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.721 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.581 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.688 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.721 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.581 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.688 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.7912 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.3921 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6984 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.7912 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.3921 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6984 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.3536 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8619 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9228 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9521 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5614 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9929 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9228 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.3536 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.8619 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5614 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9929 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9521 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 13.8202 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -167.3243 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -167.3244 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 11.5311 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 177.9002 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.906 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.931 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -176.9252 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 177.9002 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.906 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.931 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -176.9252 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -30.0487 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 90.8671 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -153.2641 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 153.8742 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -85.21 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 30.6588 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 90.8671 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -153.2642 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -30.0487 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.21 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.6588 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.8743 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 42.1893 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.0239 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8946 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -78.0239 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.7629 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.6813 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 165.8946 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.6813 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.4002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RB3LYP|6-31G(d,p)|C6H8|YF2715|15-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,-1.259504569,0.7260724445,0.10 41736182|C,-1.2595045482,-0.7260723785,-0.1041734215|C,-0.1133930647,- 1.4249067651,-0.0641163781|C,-0.1133931019,1.4249068645,0.0641166294|H ,-2.2092285559,1.2272111868,0.2729487615|H,-2.2092284982,-1.2272111424 ,-0.2729487151|H,-0.1158693278,-2.5053874814,-0.1846184058|H,-0.115869 4551,2.5053875807,0.1846186443|C,1.1950295155,0.7313634207,-0.23971985 18|H,1.3597089571,0.7626619849,-1.3296892509|H,2.0362370379,1.27210317 92,0.2075136299|C,1.1950295385,-0.7313632612,0.2397199703|H,1.35970904 7,-0.762661636,1.3296893536|H,2.0362370249,-1.2721029968,-0.207513584| 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 17:15:55 2017.