Entering Link 1 = C:\G03W\l1.exe PID= 3752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\Module 3\Chair and boat transition stat es\optfreq_chairts_partb.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ opt freq chair ts part b ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29801 0.69536 0. H -0.27647 -0.37948 -0.03286 C 0.90033 1.37395 -0.17684 H 1.82096 0.84934 -0.34125 H 0.93946 2.44693 -0.15317 C -1.52254 1.31331 0.2174 H -2.42087 0.74285 0.34908 H -1.60446 2.38325 0.26072 C 0.01703 1.81661 2.22679 H -0.1713 2.8729 2.30182 C -1.06155 0.95373 2.36786 H -2.0527 1.32208 2.54597 H -0.93321 -0.11056 2.3031 C 1.32325 1.40535 1.99605 H 2.12245 2.11307 1.89519 H 1.5707 0.36363 1.91268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.513 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5013 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.5214 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6677 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.6945 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.8561 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.5988 calculate D2E/DX2 analytically ! ! R13 R(3,14) 2.2139 calculate D2E/DX2 analytically ! ! R14 R(3,15) 2.5166 calculate D2E/DX2 analytically ! ! R15 R(3,16) 2.4158 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.4535 calculate D2E/DX2 analytically ! ! R17 R(5,9) 2.6291 calculate D2E/DX2 analytically ! ! R18 R(5,14) 2.4189 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R20 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R21 R(6,9) 2.5809 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.2285 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.3882 calculate D2E/DX2 analytically ! ! R24 R(6,13) 2.5932 calculate D2E/DX2 analytically ! ! R25 R(7,11) 2.4429 calculate D2E/DX2 analytically ! ! R26 R(8,9) 2.6107 calculate D2E/DX2 analytically ! ! R27 R(8,11) 2.6035 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.3884 calculate D2E/DX2 analytically ! ! R30 R(9,14) 1.3887 calculate D2E/DX2 analytically ! ! R31 R(11,12) 1.0723 calculate D2E/DX2 analytically ! ! R32 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R33 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R34 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.855 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.847 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.298 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4281 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1266 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4453 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.4139 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.123 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4631 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.855 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 117.847 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 124.298 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 121.4281 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 121.1266 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 117.4453 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 121.4139 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 121.123 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4631 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9539 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.9563 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0022 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0088 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 179.9566 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -179.9473 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0004 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 0.0002 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) -179.9539 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 179.9563 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 0.0022 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 0.0088 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 179.9566 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -179.9473 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 0.0004 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298013 0.695364 0.000000 2 1 0 -0.276474 -0.379485 -0.032861 3 6 0 0.900335 1.373951 -0.176835 4 1 0 1.820955 0.849342 -0.341251 5 1 0 0.939460 2.446930 -0.153166 6 6 0 -1.522544 1.313309 0.217397 7 1 0 -2.420872 0.742847 0.349084 8 1 0 -1.604455 2.383250 0.260717 9 6 0 0.017026 1.816614 2.226795 10 1 0 -0.171298 2.872904 2.301817 11 6 0 -1.061545 0.953727 2.367857 12 1 0 -2.052697 1.322080 2.545968 13 1 0 -0.933211 -0.110563 2.303101 14 6 0 1.323247 1.405351 1.996050 15 1 0 2.122447 2.113072 1.895191 16 1 0 1.570700 0.363633 1.912680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075567 0.000000 3 C 1.388448 2.116635 0.000000 4 H 2.151787 2.450373 1.072282 0.000000 5 H 2.150066 3.079219 1.073953 1.834311 0.000000 6 C 1.388738 2.116807 2.455492 3.421453 2.735668 7 H 2.151893 2.450297 3.421301 4.298954 3.801051 8 H 2.150285 3.079355 2.735711 3.801142 2.578151 9 C 2.512980 3.164654 2.598773 3.283997 2.629144 10 H 3.171135 4.004974 3.088523 3.879393 2.728035 11 C 2.501296 2.856088 3.240528 3.957142 3.548131 12 H 3.154939 3.563797 4.017057 4.854348 4.183732 13 H 2.521363 2.441382 3.422829 3.936934 4.010102 14 C 2.667730 3.140259 2.213881 2.453535 2.418947 15 H 3.385302 3.960435 2.516575 2.586423 2.388866 16 H 2.694527 2.783775 2.415824 2.319212 3.001051 6 7 8 9 10 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073946 1.834467 0.000000 9 C 2.580944 3.259159 2.610697 0.000000 10 H 2.933089 3.662088 2.541611 1.075567 0.000000 11 C 2.228519 2.442884 2.603522 1.388448 2.116635 12 H 2.388175 2.301599 2.559174 2.151787 2.450373 13 H 2.593238 2.599928 3.292568 2.150066 3.079219 14 C 3.357172 4.143650 3.541060 1.388738 2.116807 15 H 4.091524 4.990962 4.078517 2.151893 2.450297 16 H 3.652948 4.303636 4.109677 2.150285 3.079355 11 12 13 14 15 11 C 0.000000 12 H 1.072282 0.000000 13 H 1.073953 1.834311 0.000000 14 C 2.455492 3.421453 2.735668 0.000000 15 H 3.421301 4.298954 3.801051 1.072269 0.000000 16 H 2.735711 3.801142 2.578151 1.073946 1.834467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555231 1.057044 0.388664 2 1 0 0.708172 1.192894 1.444599 3 6 0 -0.646449 1.492044 -0.154043 4 1 0 -1.401689 1.949419 0.454405 5 1 0 -0.854601 1.381764 -1.201844 6 6 0 1.572379 0.457239 -0.342250 7 1 0 2.482913 0.137645 0.125243 8 1 0 1.475082 0.295307 -1.399450 9 6 0 -0.491682 -1.091593 -0.387478 10 1 0 -0.493550 -1.311742 -1.440273 11 6 0 0.633262 -1.442682 0.346705 12 1 0 1.476240 -1.918148 -0.114933 13 1 0 0.690937 -1.248043 1.401298 14 6 0 -1.615042 -0.475596 0.148434 15 1 0 -2.460040 -0.225218 -0.462345 16 1 0 -1.669660 -0.232612 1.193105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4337409 4.1121504 2.5282039 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8941716148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) (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) The electronic state of the initial guess is 1-A. 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.561962856 A.U. after 14 cycles Convg = 0.1936D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 5 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.66D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 68.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17935 -11.17382 -11.16787 -11.16174 -11.15432 Alpha occ. eigenvalues -- -11.15313 -1.10090 -1.02539 -0.95169 -0.87254 Alpha occ. eigenvalues -- -0.76016 -0.75879 -0.65265 -0.63834 -0.61306 Alpha occ. eigenvalues -- -0.58319 -0.54419 -0.51768 -0.50154 -0.49675 Alpha occ. eigenvalues -- -0.49028 -0.28552 -0.27610 Alpha virt. eigenvalues -- 0.12946 0.19888 0.26682 0.27145 0.27724 Alpha virt. eigenvalues -- 0.29675 0.32850 0.33694 0.36695 0.37324 Alpha virt. eigenvalues -- 0.38653 0.39168 0.43117 0.52699 0.55276 Alpha virt. eigenvalues -- 0.57894 0.61128 0.88528 0.89468 0.90550 Alpha virt. eigenvalues -- 0.95344 0.95918 1.00839 1.04819 1.05226 Alpha virt. eigenvalues -- 1.06344 1.09143 1.12844 1.13347 1.17842 Alpha virt. eigenvalues -- 1.22423 1.29720 1.30205 1.32604 1.35119 Alpha virt. eigenvalues -- 1.35893 1.37661 1.41427 1.41660 1.43179 Alpha virt. eigenvalues -- 1.48584 1.55234 1.59741 1.64040 1.73078 Alpha virt. eigenvalues -- 1.81949 1.82879 2.12953 2.21022 2.24757 Alpha virt. eigenvalues -- 2.73049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373132 0.405194 0.466455 -0.046968 -0.052161 0.462553 2 H 0.405194 0.452896 -0.037428 -0.001399 0.001861 -0.039748 3 C 0.466455 -0.037428 5.360028 0.394639 0.401388 -0.093868 4 H -0.046968 -0.001399 0.394639 0.457801 -0.020767 0.002414 5 H -0.052161 0.001861 0.401388 -0.020767 0.464480 0.001810 6 C 0.462553 -0.039748 -0.093868 0.002414 0.001810 5.343505 7 H -0.046019 -0.001241 0.002362 -0.000045 0.000009 0.390612 8 H -0.049597 0.001836 0.001686 0.000009 0.001419 0.395573 9 C -0.125613 0.000998 -0.061595 0.000770 -0.003606 -0.063981 10 H 0.001017 0.000007 0.000830 -0.000004 0.000416 0.000015 11 C -0.078448 -0.000269 -0.019878 0.000132 0.000513 0.046926 12 H 0.000224 0.000023 0.000117 0.000000 -0.000003 -0.007300 13 H -0.003320 0.000720 0.000570 -0.000005 0.000008 -0.009542 14 C -0.050448 0.000748 0.041843 -0.006524 -0.013125 -0.013211 15 H 0.000884 -0.000003 -0.005196 -0.000547 -0.000652 0.000041 16 H -0.002596 0.000431 -0.013010 -0.000957 0.000856 0.000329 7 8 9 10 11 12 1 C -0.046019 -0.049597 -0.125613 0.001017 -0.078448 0.000224 2 H -0.001241 0.001836 0.000998 0.000007 -0.000269 0.000023 3 C 0.002362 0.001686 -0.061595 0.000830 -0.019878 0.000117 4 H -0.000045 0.000009 0.000770 -0.000004 0.000132 0.000000 5 H 0.000009 0.001419 -0.003606 0.000416 0.000513 -0.000003 6 C 0.390612 0.395573 -0.063981 0.000015 0.046926 -0.007300 7 H 0.450547 -0.020336 0.000707 0.000012 -0.006385 -0.001254 8 H -0.020336 0.454928 -0.002018 0.000761 -0.008382 -0.000135 9 C 0.000707 -0.002018 5.364697 0.405157 0.466745 -0.045687 10 H 0.000012 0.000761 0.405157 0.453403 -0.039076 -0.001275 11 C -0.006385 -0.008382 0.466745 -0.039076 5.366546 0.391759 12 H -0.001254 -0.000135 -0.045687 -0.001275 0.391759 0.451554 13 H -0.000008 0.000471 -0.050254 0.001851 0.397372 -0.020181 14 C 0.000047 0.000353 0.463273 -0.038022 -0.094535 0.002355 15 H 0.000000 -0.000002 -0.046660 -0.001372 0.002394 -0.000044 16 H -0.000001 0.000008 -0.051592 0.001847 0.001914 0.000007 13 14 15 16 1 C -0.003320 -0.050448 0.000884 -0.002596 2 H 0.000720 0.000748 -0.000003 0.000431 3 C 0.000570 0.041843 -0.005196 -0.013010 4 H -0.000005 -0.006524 -0.000547 -0.000957 5 H 0.000008 -0.013125 -0.000652 0.000856 6 C -0.009542 -0.013211 0.000041 0.000329 7 H -0.000008 0.000047 0.000000 -0.000001 8 H 0.000471 0.000353 -0.000002 0.000008 9 C -0.050254 0.463273 -0.046660 -0.051592 10 H 0.001851 -0.038022 -0.001372 0.001847 11 C 0.397372 -0.094535 0.002394 0.001914 12 H -0.020181 0.002355 -0.000044 0.000007 13 H 0.458735 0.001639 0.000011 0.001411 14 C 0.001639 5.341623 0.393221 0.399911 15 H 0.000011 0.393221 0.455895 -0.020805 16 H 0.001411 0.399911 -0.020805 0.461491 Mulliken atomic charges: 1 1 C -0.254290 2 H 0.215373 3 C -0.438943 4 H 0.221450 5 H 0.217556 6 C -0.416131 7 H 0.230991 8 H 0.223428 9 C -0.251342 10 H 0.214433 11 C -0.427328 12 H 0.229841 13 H 0.220522 14 C -0.429150 15 H 0.222835 16 H 0.220756 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038917 2 H 0.000000 3 C 0.000063 4 H 0.000000 5 H 0.000000 6 C 0.038288 7 H 0.000000 8 H 0.000000 9 C -0.036909 10 H 0.000000 11 C 0.023034 12 H 0.000000 13 H 0.000000 14 C 0.014441 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.172943 2 H 0.027024 3 C -0.033323 4 H 0.053148 5 H 0.026667 6 C 0.023703 7 H 0.054720 8 H 0.022354 9 C -0.182388 10 H 0.026529 11 C -0.023602 12 H 0.062535 13 H 0.020917 14 C 0.022887 15 H 0.046303 16 H 0.025469 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.145920 2 H 0.000000 3 C 0.046492 4 H 0.000000 5 H 0.000000 6 C 0.100777 7 H 0.000000 8 H 0.000000 9 C -0.155859 10 H 0.000000 11 C 0.059850 12 H 0.000000 13 H 0.000000 14 C 0.094659 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.7602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3290 Y= -0.1575 Z= -0.0094 Tot= 0.3649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8498 YY= -45.6819 ZZ= -35.8972 XY= -4.4766 XZ= 0.4389 YZ= 1.2119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6265 YY= -6.2056 ZZ= 3.5791 XY= -4.4766 XZ= 0.4389 YZ= 1.2119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3943 YYY= -0.8791 ZZZ= -0.0318 XYY= 0.5238 XXY= -0.1859 XXZ= -0.3984 XZZ= -0.0824 YZZ= 0.0977 YYZ= 0.1721 XYZ= -0.3358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.2230 YYYY= -373.6755 ZZZZ= -92.8829 XXXY= -18.3655 XXXZ= 5.0279 YYYX= -19.4328 YYYZ= 6.9665 ZZZX= 0.8173 ZZZY= 2.4243 XXYY= -117.7443 XXZZ= -71.3185 YYZZ= -71.5206 XXYZ= 2.9676 YYXZ= -0.6474 ZZXY= -2.1859 N-N= 2.318941716148D+02 E-N=-1.001991186723D+03 KE= 2.311969540389D+02 Exact polarizability: 80.026 -1.893 71.888 -2.881 -5.425 54.011 Approx polarizability: 79.715 -5.428 65.898 -1.870 -3.310 50.573 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008538446 0.006683302 -0.083823430 2 1 -0.000313228 0.000288956 0.000234446 3 6 -0.012442242 -0.010837166 0.033773946 4 1 -0.002398824 0.000624984 -0.010251220 5 1 -0.001817598 -0.002142114 -0.015111704 6 6 0.028406142 -0.024652836 0.026934476 7 1 -0.001248119 0.000379212 -0.011578154 8 1 -0.001812296 -0.001839417 -0.006855173 9 6 0.016478003 -0.006474157 0.082211639 10 1 -0.000234756 -0.000187985 -0.000519728 11 6 0.008897447 0.029730168 -0.028711307 12 1 0.002854025 -0.000401515 0.013388677 13 1 -0.000320285 0.001799014 0.008017136 14 6 -0.030727576 0.005906373 -0.030449982 15 1 0.000759457 -0.000763578 0.007656877 16 1 0.002458296 0.001886759 0.015083501 ------------------------------------------------------------------- Cartesian Forces: Max 0.083823430 RMS 0.021675851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029154236 RMS 0.009528583 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04475 0.00516 0.00908 0.01317 0.01379 Eigenvalues --- 0.01618 0.01775 0.01951 0.02124 0.02244 Eigenvalues --- 0.02273 0.02431 0.02720 0.03282 0.03627 Eigenvalues --- 0.04198 0.07189 0.10147 0.10459 0.10933 Eigenvalues --- 0.12149 0.12201 0.12286 0.12356 0.14108 Eigenvalues --- 0.15219 0.17388 0.17691 0.27106 0.35074 Eigenvalues --- 0.36186 0.36974 0.37613 0.38437 0.38638 Eigenvalues --- 0.39205 0.39370 0.39771 0.39913 0.44528 Eigenvalues --- 0.46205 0.503111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00202 0.13170 -0.13266 -0.03808 0.08373 R6 R7 R8 R9 R10 1 -0.01969 -0.12387 0.04649 0.04300 0.00426 R11 R12 R13 R14 R15 1 0.00433 -0.11696 -0.36291 -0.18918 -0.09393 R16 R17 R18 R19 R20 1 -0.16668 0.06341 -0.09090 -0.00318 -0.01097 R21 R22 R23 R24 R25 1 0.10668 0.36579 0.11537 0.17476 0.14222 R26 R27 R28 R29 R30 1 0.00166 0.17871 -0.00060 -0.13299 0.12880 R31 R32 R33 R34 A1 1 -0.00066 -0.01050 0.00621 0.00578 -0.02335 A2 A3 A4 A5 A6 1 0.02739 -0.00405 -0.00023 -0.03453 0.03496 A7 A8 A9 A10 A11 1 -0.00255 0.02181 -0.01948 0.03143 -0.01728 A12 A13 A14 A15 A16 1 -0.01413 -0.00225 0.02888 -0.02642 0.00445 A17 A18 D1 D2 D3 1 -0.03421 0.02953 0.22389 -0.08562 0.21500 D4 D5 D6 D7 D8 1 -0.09450 0.19016 -0.11431 0.19906 -0.10540 D9 D10 D11 D12 D13 1 0.20389 -0.10328 0.22271 -0.08446 0.20539 D14 D15 D16 1 -0.09683 0.18655 -0.11567 RFO step: Lambda0=2.725879306D-05 Lambda=-4.61661430D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.02904023 RMS(Int)= 0.00088801 Iteration 2 RMS(Cart)= 0.00080508 RMS(Int)= 0.00058365 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00058365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 -0.00467 0.00000 -0.00385 -0.00391 2.02862 R2 2.62379 -0.02295 0.00000 -0.01067 -0.01099 2.61280 R3 2.62433 -0.02915 0.00000 -0.01757 -0.01782 2.60651 R4 4.74884 0.02867 0.00000 0.11938 0.11925 4.86810 R5 4.72676 0.00687 0.00000 0.04132 0.04148 4.76824 R6 4.76469 0.00365 0.00000 0.02550 0.02578 4.79047 R7 5.04128 -0.00075 0.00000 0.00403 0.00399 5.04527 R8 5.09192 -0.00131 0.00000 0.00633 0.00686 5.09878 R9 5.39722 0.00879 0.00000 0.06893 0.06904 5.46626 R10 2.02632 -0.00362 0.00000 -0.00148 -0.00136 2.02496 R11 2.02948 -0.00342 0.00000 -0.00232 -0.00231 2.02717 R12 4.91097 0.00404 0.00000 0.02821 0.02823 4.93920 R13 4.18363 -0.00082 0.00000 -0.05169 -0.05143 4.13220 R14 4.75564 0.00533 0.00000 0.00517 0.00484 4.76048 R15 4.56525 0.00083 0.00000 -0.00596 -0.00633 4.55891 R16 4.63651 0.00656 0.00000 0.01619 0.01592 4.65243 R17 4.96836 0.00199 0.00000 0.03093 0.03154 4.99991 R18 4.57115 0.00105 0.00000 -0.00363 -0.00400 4.56715 R19 2.02630 -0.00416 0.00000 -0.00157 -0.00143 2.02487 R20 2.02946 0.00217 0.00000 0.00068 0.00073 2.03020 R21 4.87728 0.00662 0.00000 0.03668 0.03690 4.91418 R22 4.21129 -0.00188 0.00000 -0.04292 -0.04264 4.16865 R23 4.51300 0.01156 0.00000 0.04609 0.04556 4.55855 R24 4.90051 -0.01069 0.00000 -0.05495 -0.05511 4.84540 R25 4.61638 0.00873 0.00000 0.02611 0.02579 4.64217 R26 4.93350 0.00405 0.00000 0.02782 0.02819 4.96170 R27 4.91994 -0.00958 0.00000 -0.04973 -0.04999 4.86995 R28 2.03253 -0.00018 0.00000 -0.00030 -0.00030 2.03223 R29 2.62379 -0.02706 0.00000 -0.01610 -0.01618 2.60761 R30 2.62433 -0.02449 0.00000 -0.01078 -0.01097 2.61336 R31 2.02632 -0.00481 0.00000 -0.00254 -0.00232 2.02400 R32 2.02948 0.00244 0.00000 0.00060 0.00063 2.03011 R33 2.02630 -0.00321 0.00000 -0.00074 -0.00057 2.02572 R34 2.02946 -0.00248 0.00000 -0.00163 -0.00159 2.02788 A1 2.05696 0.00483 0.00000 0.01162 0.01152 2.06848 A2 2.05682 -0.00291 0.00000 -0.00099 -0.00117 2.05565 A3 2.16941 -0.00193 0.00000 -0.01067 -0.01180 2.15761 A4 2.11932 0.00048 0.00000 0.00435 0.00318 2.12250 A5 2.11406 -0.00045 0.00000 -0.00714 -0.00885 2.10521 A6 2.04981 -0.00002 0.00000 0.00285 0.00173 2.05154 A7 2.11907 -0.00137 0.00000 0.00355 0.00284 2.12191 A8 2.11399 -0.00009 0.00000 -0.00352 -0.00460 2.10939 A9 2.05012 0.00146 0.00000 0.00002 -0.00074 2.04938 A10 2.05696 0.00203 0.00000 0.00783 0.00778 2.06473 A11 2.05682 0.00240 0.00000 0.00816 0.00810 2.06492 A12 2.16941 -0.00443 0.00000 -0.01596 -0.01678 2.15263 A13 2.11932 -0.00156 0.00000 0.00479 0.00388 2.12320 A14 2.11406 0.00023 0.00000 -0.00462 -0.00581 2.10825 A15 2.04981 0.00132 0.00000 -0.00022 -0.00116 2.04865 A16 2.11907 -0.00070 0.00000 0.00382 0.00251 2.12158 A17 2.11399 0.00161 0.00000 -0.00458 -0.00636 2.10763 A18 2.05012 -0.00093 0.00000 0.00068 -0.00059 2.04953 D1 0.00000 0.01055 0.00000 0.06645 0.06657 0.06657 D2 -3.14079 -0.00429 0.00000 -0.03194 -0.03176 3.11063 D3 3.14083 -0.00260 0.00000 0.00781 0.00802 -3.13434 D4 0.00004 -0.01744 0.00000 -0.09058 -0.09031 -0.09027 D5 0.00015 -0.00982 0.00000 -0.05702 -0.05700 -0.05685 D6 3.14083 0.00357 0.00000 0.02171 0.02184 -3.12051 D7 -3.14067 0.00333 0.00000 0.00161 0.00114 -3.13953 D8 0.00001 0.01672 0.00000 0.08034 0.07998 0.07999 D9 0.00000 -0.00787 0.00000 -0.04875 -0.04892 -0.04891 D10 -3.14079 0.00662 0.00000 0.03683 0.03692 -3.10387 D11 3.14083 0.00271 0.00000 -0.00115 -0.00175 3.13908 D12 0.00004 0.01719 0.00000 0.08443 0.08409 0.08413 D13 0.00015 0.00790 0.00000 0.05105 0.05103 0.05118 D14 3.14083 -0.00818 0.00000 -0.05175 -0.05182 3.08902 D15 -3.14067 -0.00267 0.00000 0.00345 0.00386 -3.13682 D16 0.00001 -0.01875 0.00000 -0.09935 -0.09899 -0.09898 Item Value Threshold Converged? Maximum Force 0.029154 0.000450 NO RMS Force 0.009529 0.000300 NO Maximum Displacement 0.090117 0.001800 NO RMS Displacement 0.029193 0.001200 NO Predicted change in Energy=-1.644847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295265 0.681924 -0.028002 2 1 0 -0.272215 -0.390694 -0.064848 3 6 0 0.894496 1.372800 -0.165242 4 1 0 1.817700 0.867120 -0.365804 5 1 0 0.906955 2.445454 -0.161984 6 6 0 -1.507479 1.290681 0.221876 7 1 0 -2.410149 0.722479 0.324220 8 1 0 -1.590922 2.361389 0.250396 9 6 0 0.020807 1.833251 2.254708 10 1 0 -0.154821 2.889977 2.349504 11 6 0 -1.057755 0.978886 2.358877 12 1 0 -2.042713 1.340762 2.573498 13 1 0 -0.923384 -0.085597 2.304943 14 6 0 1.306827 1.403988 1.981968 15 1 0 2.125131 2.092853 1.911560 16 1 0 1.535849 0.357053 1.926872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073498 0.000000 3 C 1.382633 2.116885 0.000000 4 H 2.147797 2.457726 1.071562 0.000000 5 H 2.138532 3.073045 1.072730 1.833613 0.000000 6 C 1.379307 2.105970 2.434356 3.403174 2.703764 7 H 2.144397 2.441576 3.403405 4.286230 3.769378 8 H 2.139353 3.067952 2.706910 3.772432 2.533083 9 C 2.576086 3.226784 2.613715 3.321042 2.645836 10 H 3.247731 4.075007 3.118788 3.918634 2.762706 11 C 2.523246 2.892623 3.215218 3.962906 3.516481 12 H 3.202412 3.618490 4.016082 4.875102 4.171779 13 H 2.535006 2.476493 3.396090 3.943870 3.980212 14 C 2.669842 3.147016 2.186664 2.461961 2.416832 15 H 3.407483 3.977620 2.519136 2.604481 2.430610 16 H 2.698157 2.791982 2.412471 2.365581 3.019974 6 7 8 9 10 6 C 0.000000 7 H 1.071513 0.000000 8 H 1.074333 1.833742 0.000000 9 C 2.600471 3.296990 2.625617 0.000000 10 H 2.985672 3.726436 2.597700 1.075408 0.000000 11 C 2.205956 2.456531 2.577067 1.379886 2.113681 12 H 2.412283 2.361469 2.577323 2.145293 2.452422 13 H 2.564074 2.605134 3.264125 2.139158 3.073551 14 C 3.321307 4.126560 3.508833 1.382933 2.116522 15 H 4.085875 4.996633 4.079292 2.147866 2.454667 16 H 3.611166 4.274685 4.074878 2.140558 3.074523 11 12 13 14 15 11 C 0.000000 12 H 1.071055 0.000000 13 H 1.074285 1.832899 0.000000 14 C 2.431876 3.401958 2.701299 0.000000 15 H 3.401731 4.286575 3.767471 1.071967 0.000000 16 H 2.701867 3.767215 2.527193 1.073107 1.833164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722368 0.994579 0.376088 2 1 0 0.904471 1.126605 1.425758 3 6 0 -0.416126 1.555888 -0.172036 4 1 0 -1.079368 2.163159 0.410695 5 1 0 -0.616883 1.469039 -1.222228 6 6 0 1.608280 0.213989 -0.336881 7 1 0 2.480488 -0.206607 0.121914 8 1 0 1.484221 0.064570 -1.393515 9 6 0 -0.670990 -1.037338 -0.376299 10 1 0 -0.735874 -1.283934 -1.421040 11 6 0 0.409158 -1.508910 0.341326 12 1 0 1.147682 -2.142633 -0.106040 13 1 0 0.496341 -1.315827 1.394515 14 6 0 -1.645808 -0.220278 0.166513 15 1 0 -2.475876 0.126315 -0.416560 16 1 0 -1.646506 0.011731 1.214239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4810136 4.0985867 2.5308021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2938926745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.578355546 A.U. after 14 cycles Convg = 0.6596D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006933268 0.003357443 -0.069875596 2 1 0.000635360 -0.001308312 -0.000633902 3 6 -0.005955813 -0.007921635 0.030533094 4 1 -0.001582924 0.000606134 -0.008733987 5 1 -0.000674763 -0.001274972 -0.013523963 6 6 0.019838503 -0.018315491 0.025275831 7 1 -0.001586640 0.000311438 -0.009494755 8 1 -0.002224289 -0.002156267 -0.005859018 9 6 0.013214499 -0.003234082 0.068744925 10 1 -0.000195476 -0.000099304 -0.000610294 11 6 0.002921917 0.022997996 -0.024681203 12 1 0.001599554 -0.000384313 0.011442134 13 1 -0.001003387 0.001982369 0.007081689 14 6 -0.021888689 0.004584143 -0.028743658 15 1 0.000899700 -0.000699166 0.006187220 16 1 0.002935716 0.001554018 0.012891483 ------------------------------------------------------------------- Cartesian Forces: Max 0.069875596 RMS 0.017989284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022460063 RMS 0.007077431 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04473 0.00580 0.00907 0.01317 0.01378 Eigenvalues --- 0.01617 0.01751 0.01950 0.02125 0.02242 Eigenvalues --- 0.02271 0.02456 0.02734 0.03276 0.03619 Eigenvalues --- 0.04177 0.07220 0.10126 0.10438 0.10916 Eigenvalues --- 0.12122 0.12172 0.12254 0.12335 0.14093 Eigenvalues --- 0.15209 0.17373 0.17686 0.27099 0.35067 Eigenvalues --- 0.36182 0.36957 0.37597 0.38424 0.38629 Eigenvalues --- 0.39195 0.39365 0.39761 0.39911 0.44511 Eigenvalues --- 0.46183 0.504351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00188 0.13228 -0.13279 -0.03512 0.08456 R6 R7 R8 R9 R10 1 -0.01962 -0.12591 0.04681 0.04363 0.00393 R11 R12 R13 R14 R15 1 0.00444 -0.11806 -0.36329 -0.18919 -0.09375 R16 R17 R18 R19 R20 1 -0.16585 0.06353 -0.09108 -0.00299 -0.01123 R21 R22 R23 R24 R25 1 0.10803 0.36497 0.11556 0.17452 0.14200 R26 R27 R28 R29 R30 1 0.00161 0.17886 -0.00060 -0.13307 0.12976 R31 R32 R33 R34 A1 1 -0.00056 -0.01059 0.00616 0.00562 -0.02394 A2 A3 A4 A5 A6 1 0.02698 -0.00352 -0.00874 -0.04278 0.02635 A7 A8 A9 A10 A11 1 0.00391 0.02872 -0.01309 0.03055 -0.01815 A12 A13 A14 A15 A16 1 -0.01315 0.00484 0.03642 -0.01933 -0.00411 A17 A18 D1 D2 D3 1 -0.04291 0.02095 0.22339 -0.08647 0.21464 D4 D5 D6 D7 D8 1 -0.09521 0.18873 -0.11447 0.19902 -0.10418 D9 D10 D11 D12 D13 1 0.20281 -0.10294 0.22256 -0.08318 0.20522 D14 D15 D16 1 -0.09719 0.18669 -0.11573 RFO step: Lambda0=5.366389542D-06 Lambda=-3.68539544D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.02745864 RMS(Int)= 0.00085212 Iteration 2 RMS(Cart)= 0.00073974 RMS(Int)= 0.00057833 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00057833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 -0.00306 0.00000 -0.00214 -0.00216 2.02645 R2 2.61280 -0.01415 0.00000 -0.00486 -0.00511 2.60769 R3 2.60651 -0.01813 0.00000 -0.00873 -0.00892 2.59759 R4 4.86810 0.02246 0.00000 0.11210 0.11195 4.98005 R5 4.76824 0.00620 0.00000 0.04110 0.04125 4.80950 R6 4.79047 0.00369 0.00000 0.03078 0.03111 4.82158 R7 5.04527 -0.00013 0.00000 0.00240 0.00231 5.04758 R8 5.09878 -0.00020 0.00000 0.00989 0.01042 5.10920 R9 5.46626 0.00866 0.00000 0.07445 0.07450 5.54076 R10 2.02496 -0.00219 0.00000 -0.00034 -0.00025 2.02470 R11 2.02717 -0.00217 0.00000 -0.00119 -0.00117 2.02600 R12 4.93920 0.00389 0.00000 0.02615 0.02610 4.96531 R13 4.13220 -0.00253 0.00000 -0.05516 -0.05499 4.07721 R14 4.76048 0.00347 0.00000 -0.00094 -0.00117 4.75931 R15 4.55891 0.00010 0.00000 -0.00824 -0.00859 4.55032 R16 4.65243 0.00473 0.00000 0.01280 0.01262 4.66505 R17 4.99991 0.00299 0.00000 0.03528 0.03584 5.03575 R18 4.56715 0.00037 0.00000 -0.00636 -0.00669 4.56046 R19 2.02487 -0.00257 0.00000 -0.00035 -0.00023 2.02464 R20 2.03020 0.00138 0.00000 0.00024 0.00030 2.03049 R21 4.91418 0.00590 0.00000 0.03315 0.03328 4.94746 R22 4.16865 -0.00304 0.00000 -0.05072 -0.05045 4.11820 R23 4.55855 0.00900 0.00000 0.04007 0.03966 4.59822 R24 4.84540 -0.00927 0.00000 -0.06006 -0.06030 4.78510 R25 4.64217 0.00645 0.00000 0.01942 0.01916 4.66133 R26 4.96170 0.00408 0.00000 0.02989 0.03028 4.99198 R27 4.86995 -0.00840 0.00000 -0.05538 -0.05566 4.81429 R28 2.03223 -0.00012 0.00000 -0.00028 -0.00028 2.03194 R29 2.60761 -0.01678 0.00000 -0.00770 -0.00780 2.59981 R30 2.61336 -0.01512 0.00000 -0.00473 -0.00490 2.60846 R31 2.02400 -0.00296 0.00000 -0.00095 -0.00077 2.02323 R32 2.03011 0.00155 0.00000 0.00012 0.00017 2.03027 R33 2.02572 -0.00191 0.00000 0.00021 0.00033 2.02605 R34 2.02788 -0.00155 0.00000 -0.00085 -0.00082 2.02706 A1 2.06848 0.00344 0.00000 0.00765 0.00751 2.07599 A2 2.05565 -0.00198 0.00000 0.00000 -0.00016 2.05549 A3 2.15761 -0.00198 0.00000 -0.01042 -0.01146 2.14615 A4 2.12250 0.00017 0.00000 -0.00008 -0.00127 2.12123 A5 2.10521 -0.00098 0.00000 -0.00777 -0.00942 2.09579 A6 2.05154 -0.00026 0.00000 -0.00008 -0.00125 2.05029 A7 2.12191 -0.00097 0.00000 0.00105 0.00022 2.12213 A8 2.10939 -0.00049 0.00000 -0.00459 -0.00576 2.10363 A9 2.04938 0.00069 0.00000 -0.00177 -0.00261 2.04678 A10 2.06473 0.00152 0.00000 0.00565 0.00558 2.07031 A11 2.06492 0.00179 0.00000 0.00628 0.00622 2.07114 A12 2.15263 -0.00365 0.00000 -0.01376 -0.01455 2.13808 A13 2.12320 -0.00113 0.00000 0.00201 0.00099 2.12418 A14 2.10825 -0.00033 0.00000 -0.00627 -0.00754 2.10071 A15 2.04865 0.00054 0.00000 -0.00207 -0.00308 2.04557 A16 2.12158 -0.00066 0.00000 -0.00008 -0.00136 2.12022 A17 2.10763 0.00040 0.00000 -0.00695 -0.00867 2.09896 A18 2.04953 -0.00097 0.00000 -0.00165 -0.00290 2.04663 D1 0.06657 0.00947 0.00000 0.06402 0.06398 0.13055 D2 3.11063 -0.00380 0.00000 -0.03401 -0.03383 3.07681 D3 -3.13434 -0.00136 0.00000 0.00742 0.00754 -3.12680 D4 -0.09027 -0.01463 0.00000 -0.09061 -0.09027 -0.18054 D5 -0.05685 -0.00863 0.00000 -0.05746 -0.05740 -0.11425 D6 -3.12051 0.00321 0.00000 0.02517 0.02522 -3.09530 D7 -3.13953 0.00195 0.00000 -0.00149 -0.00183 -3.14136 D8 0.07999 0.01379 0.00000 0.08114 0.08078 0.16077 D9 -0.04891 -0.00713 0.00000 -0.05166 -0.05172 -0.10063 D10 -3.10387 0.00574 0.00000 0.03713 0.03716 -3.06672 D11 3.13908 0.00139 0.00000 -0.00467 -0.00509 3.13400 D12 0.08413 0.01425 0.00000 0.08413 0.08379 0.16792 D13 0.05118 0.00707 0.00000 0.05031 0.05020 0.10138 D14 3.08902 -0.00727 0.00000 -0.05081 -0.05074 3.03828 D15 -3.13682 -0.00146 0.00000 0.00330 0.00353 -3.13329 D16 -0.09898 -0.01580 0.00000 -0.09782 -0.09741 -0.19640 Item Value Threshold Converged? Maximum Force 0.022460 0.000450 NO RMS Force 0.007077 0.000300 NO Maximum Displacement 0.086519 0.001800 NO RMS Displacement 0.027578 0.001200 NO Predicted change in Energy=-1.315811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291372 0.669473 -0.054724 2 1 0 -0.264152 -0.401625 -0.098849 3 6 0 0.892108 1.372239 -0.153238 4 1 0 1.815928 0.883772 -0.389696 5 1 0 0.880652 2.444139 -0.171198 6 6 0 -1.495398 1.268363 0.230130 7 1 0 -2.401414 0.701000 0.301635 8 1 0 -1.582717 2.339217 0.243525 9 6 0 0.025131 1.847905 2.281099 10 1 0 -0.137218 2.904685 2.395288 11 6 0 -1.058928 1.003542 2.348746 12 1 0 -2.036031 1.361377 2.600758 13 1 0 -0.921386 -0.061186 2.307311 14 6 0 1.293350 1.402973 1.966469 15 1 0 2.128178 2.074454 1.925692 16 1 0 1.506329 0.351998 1.939597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072353 0.000000 3 C 1.379931 2.118134 0.000000 4 H 2.144491 2.462432 1.071427 0.000000 5 H 2.129940 3.068255 1.072112 1.832274 0.000000 6 C 1.374587 2.100727 2.420319 3.390719 2.681254 7 H 2.140155 2.438045 3.391867 4.277537 3.746206 8 H 2.131799 3.060727 2.686490 3.751010 2.500238 9 C 2.635326 3.287587 2.627528 3.357030 2.664802 10 H 3.320014 4.143491 3.146885 3.956641 2.799109 11 C 2.545077 2.932045 3.194120 3.972180 3.491047 12 H 3.251792 3.679077 4.019777 4.899848 4.166911 13 H 2.551468 2.517432 3.376058 3.957232 3.958157 14 C 2.671064 3.154033 2.157567 2.468637 2.413290 15 H 3.427862 3.994118 2.518517 2.622260 2.467780 16 H 2.703670 2.803179 2.407928 2.409200 3.037101 6 7 8 9 10 6 C 0.000000 7 H 1.071391 0.000000 8 H 1.074491 1.832319 0.000000 9 C 2.618082 3.334935 2.641642 0.000000 10 H 3.034817 3.790277 2.653170 1.075258 0.000000 11 C 2.179260 2.466671 2.547615 1.375758 2.113306 12 H 2.433272 2.419828 2.591951 2.141794 2.455505 13 H 2.532168 2.606559 3.233961 2.131012 3.069047 14 C 3.287873 4.112873 3.480927 1.380339 2.117912 15 H 4.081056 5.004113 4.082956 2.144864 2.458011 16 H 3.573844 4.251491 4.045727 2.132676 3.070034 11 12 13 14 15 11 C 0.000000 12 H 1.070647 0.000000 13 H 1.074374 1.830910 0.000000 14 C 2.416381 3.389518 2.676751 0.000000 15 H 3.388727 4.278414 3.742517 1.072141 0.000000 16 H 2.678144 3.742231 2.489927 1.072674 1.831323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912724 0.872475 0.362711 2 1 0 1.129480 0.990257 1.406303 3 6 0 -0.127809 1.591876 -0.188616 4 1 0 -0.643956 2.347451 0.368750 5 1 0 -0.322924 1.533711 -1.241218 6 6 0 1.605939 -0.090944 -0.330662 7 1 0 2.410568 -0.636684 0.119470 8 1 0 1.454803 -0.218339 -1.386816 9 6 0 -0.877025 -0.920513 -0.363194 10 1 0 -1.020859 -1.172418 -1.398586 11 6 0 0.128777 -1.548689 0.334278 12 1 0 0.705384 -2.339596 -0.099630 13 1 0 0.253762 -1.369866 1.386268 14 6 0 -1.636258 0.094677 0.182966 15 1 0 -2.421361 0.567899 -0.373056 16 1 0 -1.582980 0.304293 1.233610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5201613 4.0837795 2.5289343 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4960511156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.591381580 A.U. after 14 cycles Convg = 0.9612D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005759227 0.001506124 -0.056937999 2 1 0.001192159 -0.002191985 -0.001283188 3 6 -0.002044133 -0.005670320 0.026624254 4 1 -0.000952114 0.000687966 -0.007022308 5 1 0.000299878 -0.000728763 -0.011733504 6 6 0.013862534 -0.013530013 0.022601081 7 1 -0.001569187 0.000314397 -0.007466640 8 1 -0.002510032 -0.002269094 -0.004868152 9 6 0.010286771 -0.001381598 0.056155314 10 1 -0.000167663 -0.000017818 -0.000706274 11 6 -0.000439709 0.017718722 -0.020488229 12 1 0.000806251 -0.000358004 0.009326473 13 1 -0.001599770 0.001933562 0.006129964 14 6 -0.015586459 0.003380468 -0.025639577 15 1 0.000867092 -0.000737789 0.004695072 16 1 0.003313607 0.001344145 0.010613713 ------------------------------------------------------------------- Cartesian Forces: Max 0.056937999 RMS 0.014710165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017165106 RMS 0.005299039 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04463 0.00689 0.00905 0.01317 0.01378 Eigenvalues --- 0.01619 0.01725 0.01947 0.02128 0.02237 Eigenvalues --- 0.02269 0.02521 0.02789 0.03270 0.03611 Eigenvalues --- 0.04151 0.07280 0.10059 0.10372 0.10863 Eigenvalues --- 0.12048 0.12084 0.12148 0.12281 0.14053 Eigenvalues --- 0.15181 0.17331 0.17674 0.27084 0.35047 Eigenvalues --- 0.36169 0.36908 0.37547 0.38385 0.38603 Eigenvalues --- 0.39165 0.39352 0.39732 0.39905 0.44462 Eigenvalues --- 0.46125 0.506391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00179 -0.13272 0.13288 0.03023 -0.08579 R6 R7 R8 R9 R10 1 0.01925 0.12828 -0.04697 -0.04578 -0.00347 R11 R12 R13 R14 R15 1 -0.00450 0.11892 0.36562 0.18932 0.09399 R16 R17 R18 R19 R20 1 0.16482 -0.06402 0.09170 0.00275 0.01140 R21 R22 R23 R24 R25 1 -0.10959 -0.36299 -0.11632 -0.17295 -0.14179 R26 R27 R28 R29 R30 1 -0.00172 -0.17769 0.00061 0.13306 -0.13058 R31 R32 R33 R34 A1 1 0.00044 0.01059 -0.00593 -0.00538 0.02428 A2 A3 A4 A5 A6 1 -0.02671 0.00352 0.01741 0.05162 -0.01753 A7 A8 A9 A10 A11 1 -0.01077 -0.03571 0.00641 -0.02986 0.01877 A12 A13 A14 A15 A16 1 0.01272 -0.01237 -0.04389 0.01199 0.01266 A17 A18 D1 D2 D3 1 0.05208 -0.01231 -0.22364 0.08796 -0.21396 D4 D5 D6 D7 D8 1 0.09764 -0.18582 0.11364 -0.19855 0.10091 D9 D10 D11 D12 D13 1 -0.20018 0.10146 -0.22188 0.07976 -0.20551 D14 D15 D16 1 0.09831 -0.18628 0.11754 RFO step: Lambda0=1.200690356D-06 Lambda=-2.82008581D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.02655377 RMS(Int)= 0.00078690 Iteration 2 RMS(Cart)= 0.00063397 RMS(Int)= 0.00053860 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00053860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02645 -0.00191 0.00000 -0.00063 -0.00059 2.02586 R2 2.60769 -0.00803 0.00000 -0.00051 -0.00061 2.60708 R3 2.59759 -0.01075 0.00000 -0.00193 -0.00199 2.59560 R4 4.98005 0.01717 0.00000 0.10439 0.10414 5.08418 R5 4.80950 0.00542 0.00000 0.04308 0.04317 4.85267 R6 4.82158 0.00380 0.00000 0.04186 0.04219 4.86377 R7 5.04758 0.00015 0.00000 0.00178 0.00164 5.04922 R8 5.10920 0.00068 0.00000 0.01582 0.01624 5.12544 R9 5.54076 0.00805 0.00000 0.08111 0.08103 5.62179 R10 2.02470 -0.00115 0.00000 0.00062 0.00064 2.02534 R11 2.02600 -0.00132 0.00000 -0.00031 -0.00027 2.02573 R12 4.96531 0.00342 0.00000 0.02449 0.02438 4.98969 R13 4.07721 -0.00337 0.00000 -0.05477 -0.05460 4.02262 R14 4.75931 0.00195 0.00000 -0.00704 -0.00710 4.75221 R15 4.55032 -0.00034 0.00000 -0.00814 -0.00844 4.54189 R16 4.66505 0.00321 0.00000 0.00926 0.00923 4.67428 R17 5.03575 0.00352 0.00000 0.04037 0.04077 5.07651 R18 4.56046 -0.00010 0.00000 -0.00700 -0.00727 4.55318 R19 2.02464 -0.00149 0.00000 0.00051 0.00055 2.02518 R20 2.03049 0.00081 0.00000 -0.00015 -0.00006 2.03043 R21 4.94746 0.00499 0.00000 0.03022 0.03020 4.97765 R22 4.11820 -0.00348 0.00000 -0.05706 -0.05675 4.06145 R23 4.59822 0.00677 0.00000 0.03323 0.03307 4.63129 R24 4.78510 -0.00795 0.00000 -0.06507 -0.06537 4.71974 R25 4.66133 0.00458 0.00000 0.01272 0.01264 4.67397 R26 4.99198 0.00402 0.00000 0.03552 0.03587 5.02785 R27 4.81429 -0.00725 0.00000 -0.06083 -0.06113 4.75316 R28 2.03194 -0.00007 0.00000 -0.00017 -0.00017 2.03177 R29 2.59981 -0.00992 0.00000 -0.00137 -0.00141 2.59839 R30 2.60846 -0.00870 0.00000 -0.00051 -0.00058 2.60788 R31 2.02323 -0.00167 0.00000 0.00030 0.00038 2.02361 R32 2.03027 0.00094 0.00000 -0.00024 -0.00016 2.03011 R33 2.02605 -0.00099 0.00000 0.00092 0.00096 2.02701 R34 2.02706 -0.00093 0.00000 -0.00027 -0.00023 2.02683 A1 2.07599 0.00224 0.00000 0.00327 0.00308 2.07907 A2 2.05549 -0.00136 0.00000 0.00003 -0.00008 2.05541 A3 2.14615 -0.00171 0.00000 -0.00861 -0.00958 2.13657 A4 2.12123 -0.00016 0.00000 -0.00449 -0.00559 2.11564 A5 2.09579 -0.00107 0.00000 -0.00615 -0.00758 2.08820 A6 2.05029 -0.00060 0.00000 -0.00458 -0.00571 2.04458 A7 2.12213 -0.00084 0.00000 -0.00257 -0.00349 2.11864 A8 2.10363 -0.00062 0.00000 -0.00469 -0.00590 2.09774 A9 2.04678 0.00013 0.00000 -0.00413 -0.00507 2.04171 A10 2.07031 0.00103 0.00000 0.00286 0.00278 2.07310 A11 2.07114 0.00121 0.00000 0.00364 0.00356 2.07470 A12 2.13808 -0.00278 0.00000 -0.01026 -0.01106 2.12702 A13 2.12418 -0.00104 0.00000 -0.00230 -0.00334 2.12085 A14 2.10071 -0.00053 0.00000 -0.00631 -0.00761 2.09310 A15 2.04557 -0.00002 0.00000 -0.00445 -0.00549 2.04008 A16 2.12022 -0.00075 0.00000 -0.00434 -0.00546 2.11476 A17 2.09896 -0.00018 0.00000 -0.00638 -0.00787 2.09109 A18 2.04663 -0.00112 0.00000 -0.00542 -0.00657 2.04005 D1 0.13055 0.00800 0.00000 0.05888 0.05870 0.18925 D2 3.07681 -0.00322 0.00000 -0.03431 -0.03414 3.04266 D3 -3.12680 -0.00061 0.00000 0.00392 0.00387 -3.12293 D4 -0.18054 -0.01183 0.00000 -0.08928 -0.08898 -0.26952 D5 -0.11425 -0.00722 0.00000 -0.05719 -0.05704 -0.17129 D6 -3.09530 0.00278 0.00000 0.02849 0.02846 -3.06684 D7 -3.14136 0.00107 0.00000 -0.00304 -0.00312 3.13870 D8 0.16077 0.01107 0.00000 0.08264 0.08238 0.24315 D9 -0.10063 -0.00610 0.00000 -0.05354 -0.05346 -0.15409 D10 -3.06672 0.00472 0.00000 0.03620 0.03612 -3.03059 D11 3.13400 0.00063 0.00000 -0.00613 -0.00622 3.12778 D12 0.16792 0.01144 0.00000 0.08361 0.08336 0.25128 D13 0.10138 0.00603 0.00000 0.04813 0.04796 0.14934 D14 3.03828 -0.00603 0.00000 -0.04645 -0.04629 2.99199 D15 -3.13329 -0.00071 0.00000 0.00065 0.00063 -3.13266 D16 -0.19640 -0.01276 0.00000 -0.09393 -0.09361 -0.29000 Item Value Threshold Converged? Maximum Force 0.017165 0.000450 NO RMS Force 0.005299 0.000300 NO Maximum Displacement 0.080081 0.001800 NO RMS Displacement 0.026616 0.001200 NO Predicted change in Energy=-1.036582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286547 0.659507 -0.080914 2 1 0 -0.251921 -0.410593 -0.135307 3 6 0 0.892443 1.373377 -0.141681 4 1 0 1.815148 0.899969 -0.412199 5 1 0 0.862517 2.444240 -0.180053 6 6 0 -1.486216 1.245320 0.241903 7 1 0 -2.392894 0.675365 0.281730 8 1 0 -1.582787 2.315428 0.240143 9 6 0 0.030276 1.859266 2.306267 10 1 0 -0.117701 2.916064 2.437665 11 6 0 -1.064882 1.028448 2.338239 12 1 0 -2.031568 1.387400 2.627001 13 1 0 -0.930239 -0.037042 2.311764 14 6 0 1.282472 1.400880 1.950778 15 1 0 2.130767 2.057228 1.937482 16 1 0 1.484195 0.347468 1.949725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072041 0.000000 3 C 1.379609 2.119472 0.000000 4 H 2.141190 2.463132 1.071765 0.000000 5 H 2.124959 3.064971 1.071968 1.829254 0.000000 6 C 1.373533 2.099481 2.412790 3.383212 2.670581 7 H 2.137396 2.436594 3.385253 4.270785 3.733612 8 H 2.127297 3.056691 2.675820 3.738320 2.484486 9 C 2.690433 3.345621 2.640430 3.390586 2.686374 10 H 3.385823 4.207713 3.170694 3.990271 2.834765 11 C 2.567922 2.974924 3.178066 3.984469 3.472914 12 H 3.302685 3.745700 4.026865 4.926617 4.167996 13 H 2.573796 2.566674 3.366132 3.979336 3.947137 14 C 2.671933 3.160308 2.128676 2.473522 2.409441 15 H 3.445425 4.007967 2.514760 2.638155 2.498438 16 H 2.712266 2.817111 2.403464 2.448157 3.052686 6 7 8 9 10 6 C 0.000000 7 H 1.071681 0.000000 8 H 1.074458 1.829701 0.000000 9 C 2.634061 3.372257 2.660625 0.000000 10 H 3.079869 3.852958 2.708569 1.075166 0.000000 11 C 2.149228 2.473360 2.515264 1.375010 2.114269 12 H 2.450773 2.477467 2.599948 2.139329 2.456736 13 H 2.497576 2.601523 3.201804 2.125701 3.065437 14 C 3.257312 4.101268 3.460113 1.380031 2.119746 15 H 4.076364 5.011443 4.091224 2.141787 2.458330 16 H 3.542053 4.233384 4.025161 2.127566 3.066242 11 12 13 14 15 11 C 0.000000 12 H 1.070847 0.000000 13 H 1.074290 1.827932 0.000000 14 C 2.408091 3.382354 2.663460 0.000000 15 H 3.381001 4.271901 3.727709 1.072648 0.000000 16 H 2.666922 3.728372 2.471520 1.072553 1.827973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.085487 0.705242 0.347928 2 1 0 1.336846 0.801142 1.385663 3 6 0 0.169535 1.576643 -0.204351 4 1 0 -0.162854 2.444777 0.329072 5 1 0 -0.020248 1.548198 -1.259002 6 6 0 1.544449 -0.402586 -0.321897 7 1 0 2.258316 -1.067297 0.122009 8 1 0 1.374456 -0.504441 -1.377921 9 6 0 -1.066154 -0.752376 -0.347933 10 1 0 -1.291509 -0.982938 -1.373623 11 6 0 -0.161087 -1.539688 0.324114 12 1 0 0.213720 -2.448632 -0.100211 13 1 0 0.001798 -1.390970 1.375517 14 6 0 -1.566107 0.411999 0.198659 15 1 0 -2.278023 1.013518 -0.332307 16 1 0 -1.469237 0.591234 1.251684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5474832 4.0709947 2.5221717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5216116488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.601640484 A.U. after 14 cycles Convg = 0.7813D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004702255 0.000769346 -0.044641339 2 1 0.001423069 -0.002452860 -0.001747753 3 6 -0.000241862 -0.004077493 0.022070686 4 1 -0.000443736 0.000744849 -0.005214211 5 1 0.000875011 -0.000402490 -0.009741007 6 6 0.009979105 -0.009702396 0.019139225 7 1 -0.001410123 0.000327489 -0.005471584 8 1 -0.002589673 -0.002170939 -0.003993576 9 6 0.007725172 -0.000583355 0.044099936 10 1 -0.000123068 0.000055498 -0.000729815 11 6 -0.001734258 0.013296018 -0.016347592 12 1 0.000237154 -0.000333576 0.007087519 13 1 -0.001941672 0.001712786 0.005270586 14 6 -0.011142001 0.002445195 -0.021396463 15 1 0.000759416 -0.000761678 0.003259412 16 1 0.003329721 0.001133608 0.008355977 ------------------------------------------------------------------- Cartesian Forces: Max 0.044641339 RMS 0.011630449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012708323 RMS 0.003953774 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04441 0.00768 0.00902 0.01313 0.01378 Eigenvalues --- 0.01623 0.01707 0.01943 0.02129 0.02227 Eigenvalues --- 0.02269 0.02573 0.02892 0.03264 0.03605 Eigenvalues --- 0.04128 0.07235 0.09943 0.10266 0.10770 Eigenvalues --- 0.11925 0.11950 0.11987 0.12208 0.13990 Eigenvalues --- 0.15134 0.17267 0.17656 0.27055 0.35013 Eigenvalues --- 0.36151 0.36831 0.37465 0.38328 0.38564 Eigenvalues --- 0.39115 0.39333 0.39686 0.39893 0.44387 Eigenvalues --- 0.46045 0.506751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00175 -0.13319 0.13294 0.02527 -0.08713 R6 R7 R8 R9 R10 1 0.01866 0.13107 -0.04684 -0.04855 -0.00283 R11 R12 R13 R14 R15 1 -0.00457 0.12004 0.36872 0.18944 0.09451 R16 R17 R18 R19 R20 1 0.16366 -0.06434 0.09258 0.00244 0.01154 R21 R22 R23 R24 R25 1 -0.11113 -0.36078 -0.11706 -0.17093 -0.14130 R26 R27 R28 R29 R30 1 -0.00191 -0.17595 0.00063 0.13302 -0.13138 R31 R32 R33 R34 A1 1 0.00029 0.01058 -0.00546 -0.00516 0.02456 A2 A3 A4 A5 A6 1 -0.02634 0.00369 0.02609 0.06039 -0.00879 A7 A8 A9 A10 A11 1 -0.01778 -0.04270 -0.00061 -0.02912 0.01935 A12 A13 A14 A15 A16 1 0.01246 -0.01991 -0.05113 0.00444 0.02100 A17 A18 D1 D2 D3 1 0.06105 -0.00391 -0.22370 0.08957 -0.21287 D4 D5 D6 D7 D8 1 0.10040 -0.18216 0.11242 -0.19753 0.09705 D9 D10 D11 D12 D13 1 -0.19666 0.09967 -0.22050 0.07583 -0.20545 D14 D15 D16 1 0.09957 -0.18536 0.11966 RFO step: Lambda0=1.034010397D-05 Lambda=-2.03379181D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.02620460 RMS(Int)= 0.00074007 Iteration 2 RMS(Cart)= 0.00056136 RMS(Int)= 0.00050398 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00050398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02586 -0.00113 0.00000 0.00053 0.00064 2.02651 R2 2.60708 -0.00429 0.00000 0.00204 0.00203 2.60911 R3 2.59560 -0.00618 0.00000 0.00247 0.00252 2.59812 R4 5.08418 0.01271 0.00000 0.09758 0.09728 5.18147 R5 4.85267 0.00446 0.00000 0.04487 0.04487 4.89753 R6 4.86377 0.00371 0.00000 0.05493 0.05528 4.91905 R7 5.04922 0.00022 0.00000 0.00146 0.00130 5.05052 R8 5.12544 0.00114 0.00000 0.02117 0.02151 5.14696 R9 5.62179 0.00695 0.00000 0.08726 0.08706 5.70886 R10 2.02534 -0.00044 0.00000 0.00139 0.00135 2.02669 R11 2.02573 -0.00077 0.00000 0.00036 0.00041 2.02613 R12 4.98969 0.00274 0.00000 0.02225 0.02211 5.01180 R13 4.02262 -0.00343 0.00000 -0.05316 -0.05297 3.96964 R14 4.75221 0.00086 0.00000 -0.01406 -0.01403 4.73818 R15 4.54189 -0.00050 0.00000 -0.00697 -0.00723 4.53466 R16 4.67428 0.00202 0.00000 0.00421 0.00430 4.67858 R17 5.07651 0.00344 0.00000 0.04317 0.04344 5.11995 R18 4.55318 -0.00029 0.00000 -0.00660 -0.00684 4.54635 R19 2.02518 -0.00071 0.00000 0.00120 0.00117 2.02635 R20 2.03043 0.00039 0.00000 -0.00039 -0.00028 2.03016 R21 4.97765 0.00387 0.00000 0.02588 0.02573 5.00338 R22 4.06145 -0.00334 0.00000 -0.06165 -0.06130 4.00015 R23 4.63129 0.00484 0.00000 0.02413 0.02417 4.65546 R24 4.71974 -0.00646 0.00000 -0.06608 -0.06642 4.65331 R25 4.67397 0.00306 0.00000 0.00529 0.00535 4.67932 R26 5.02785 0.00364 0.00000 0.04038 0.04070 5.06855 R27 4.75316 -0.00592 0.00000 -0.06327 -0.06362 4.68954 R28 2.03177 -0.00002 0.00000 -0.00005 -0.00005 2.03172 R29 2.59839 -0.00562 0.00000 0.00271 0.00272 2.60111 R30 2.60788 -0.00469 0.00000 0.00198 0.00198 2.60986 R31 2.02361 -0.00075 0.00000 0.00135 0.00133 2.02494 R32 2.03011 0.00047 0.00000 -0.00045 -0.00035 2.02976 R33 2.02701 -0.00037 0.00000 0.00143 0.00141 2.02842 R34 2.02683 -0.00053 0.00000 0.00020 0.00024 2.02707 A1 2.07907 0.00131 0.00000 -0.00025 -0.00046 2.07861 A2 2.05541 -0.00084 0.00000 0.00054 0.00048 2.05589 A3 2.13657 -0.00140 0.00000 -0.00793 -0.00889 2.12768 A4 2.11564 -0.00032 0.00000 -0.00721 -0.00814 2.10751 A5 2.08820 -0.00097 0.00000 -0.00470 -0.00590 2.08231 A6 2.04458 -0.00087 0.00000 -0.00912 -0.01015 2.03443 A7 2.11864 -0.00075 0.00000 -0.00573 -0.00668 2.11196 A8 2.09774 -0.00060 0.00000 -0.00498 -0.00623 2.09151 A9 2.04171 -0.00030 0.00000 -0.00724 -0.00826 2.03345 A10 2.07310 0.00067 0.00000 0.00085 0.00075 2.07384 A11 2.07470 0.00074 0.00000 0.00135 0.00124 2.07594 A12 2.12702 -0.00204 0.00000 -0.00811 -0.00896 2.11806 A13 2.12085 -0.00095 0.00000 -0.00602 -0.00698 2.11386 A14 2.09310 -0.00052 0.00000 -0.00606 -0.00735 2.08576 A15 2.04008 -0.00043 0.00000 -0.00748 -0.00852 2.03156 A16 2.11476 -0.00075 0.00000 -0.00712 -0.00802 2.10674 A17 2.09109 -0.00040 0.00000 -0.00529 -0.00650 2.08459 A18 2.04005 -0.00121 0.00000 -0.00920 -0.01019 2.02987 D1 0.18925 0.00627 0.00000 0.05135 0.05107 0.24033 D2 3.04266 -0.00264 0.00000 -0.03529 -0.03516 3.00750 D3 -3.12293 -0.00031 0.00000 -0.00187 -0.00203 -3.12496 D4 -0.26952 -0.00922 0.00000 -0.08852 -0.08826 -0.35778 D5 -0.17129 -0.00565 0.00000 -0.05456 -0.05433 -0.22562 D6 -3.06684 0.00236 0.00000 0.03299 0.03290 -3.03394 D7 3.13870 0.00063 0.00000 -0.00195 -0.00182 3.13688 D8 0.24315 0.00864 0.00000 0.08559 0.08541 0.32856 D9 -0.15409 -0.00487 0.00000 -0.05324 -0.05304 -0.20713 D10 -3.03059 0.00367 0.00000 0.03509 0.03492 -2.99567 D11 3.12778 0.00036 0.00000 -0.00413 -0.00397 3.12381 D12 0.25128 0.00890 0.00000 0.08420 0.08400 0.33527 D13 0.14934 0.00484 0.00000 0.04538 0.04519 0.19452 D14 2.99199 -0.00463 0.00000 -0.04065 -0.04043 2.95156 D15 -3.13266 -0.00041 0.00000 -0.00382 -0.00398 -3.13664 D16 -0.29000 -0.00988 0.00000 -0.08985 -0.08960 -0.37960 Item Value Threshold Converged? Maximum Force 0.012708 0.000450 NO RMS Force 0.003954 0.000300 NO Maximum Displacement 0.074565 0.001800 NO RMS Displacement 0.026250 0.001200 NO Predicted change in Energy=-7.854213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281254 0.652078 -0.106878 2 1 0 -0.236472 -0.417214 -0.174765 3 6 0 0.894114 1.376122 -0.130485 4 1 0 1.815192 0.916764 -0.431842 5 1 0 0.850483 2.445868 -0.188068 6 6 0 -1.478511 1.221781 0.256819 7 1 0 -2.383622 0.646872 0.265953 8 1 0 -1.589279 2.290220 0.238994 9 6 0 0.035941 1.867483 2.330388 10 1 0 -0.096960 2.924508 2.475160 11 6 0 -1.073920 1.053347 2.327744 12 1 0 -2.028669 1.417650 2.650167 13 1 0 -0.947550 -0.013270 2.319893 14 6 0 1.273054 1.397301 1.935590 15 1 0 2.132620 2.040119 1.946038 16 1 0 1.467894 0.342699 1.957836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072380 0.000000 3 C 1.380684 2.120434 0.000000 4 H 2.137931 2.460673 1.072479 0.000000 5 H 2.122523 3.062497 1.072183 1.824349 0.000000 6 C 1.374868 2.101246 2.408979 3.378724 2.668432 7 H 2.135177 2.436547 3.381201 4.264950 3.728533 8 H 2.124633 3.054747 2.671953 3.731866 2.481743 9 C 2.741914 3.401447 2.652130 3.420456 2.709360 10 H 3.444535 4.267162 3.188905 4.017216 2.866972 11 C 2.591664 3.020996 3.165475 3.997617 3.460022 12 H 3.352739 3.815618 4.034404 4.952266 4.171610 13 H 2.603048 2.625285 3.365486 4.008710 3.945904 14 C 2.672622 3.166185 2.100645 2.475796 2.405823 15 H 3.459467 4.018567 2.507336 2.648962 2.522482 16 H 2.723652 2.833781 2.399640 2.482081 3.067478 6 7 8 9 10 6 C 0.000000 7 H 1.072301 0.000000 8 H 1.074313 1.825459 0.000000 9 C 2.647676 3.406768 2.682160 0.000000 10 H 3.119134 3.911143 2.762205 1.075139 0.000000 11 C 2.116789 2.476191 2.481598 1.376451 2.115993 12 H 2.463565 2.530725 2.601576 2.137107 2.456165 13 H 2.462427 2.591671 3.169862 2.122404 3.062377 14 C 3.228032 4.089267 3.445097 1.381081 2.121423 15 H 4.069816 5.016000 4.102326 2.138595 2.456245 16 H 3.513907 4.217720 4.011678 2.124676 3.063026 11 12 13 14 15 11 C 0.000000 12 H 1.071550 0.000000 13 H 1.074105 1.823576 0.000000 14 C 2.404241 3.378226 2.658662 0.000000 15 H 3.376583 4.266098 3.720702 1.073395 0.000000 16 H 2.665083 3.723009 2.468232 1.072680 1.822974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.219923 0.516988 0.332175 2 1 0 1.503626 0.587460 1.363943 3 6 0 0.439301 1.513515 -0.219053 4 1 0 0.299561 2.446244 0.291534 5 1 0 0.256657 1.513180 -1.275565 6 6 0 1.430763 -0.680077 -0.310355 7 1 0 2.043328 -1.442551 0.129221 8 1 0 1.252089 -0.758348 -1.366810 9 6 0 -1.213976 -0.557196 -0.331417 10 1 0 -1.510012 -0.743622 -1.348044 11 6 0 -0.425819 -1.484962 0.310982 12 1 0 -0.262702 -2.457781 -0.107631 13 1 0 -0.235093 -1.379512 1.362745 14 6 0 -1.444415 0.690668 0.213668 15 1 0 -2.064543 1.404623 -0.294158 16 1 0 -1.317569 0.836698 1.268764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674812 4.0606773 2.5128256 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4528233988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.609410234 A.U. after 14 cycles Convg = 0.6886D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003507671 0.000479649 -0.032827069 2 1 0.001368876 -0.002231586 -0.001990043 3 6 0.000432153 -0.002840512 0.016896009 4 1 -0.000070139 0.000694792 -0.003445083 5 1 0.001089183 -0.000209709 -0.007537839 6 6 0.007021533 -0.006381241 0.015056620 7 1 -0.001175252 0.000296075 -0.003574271 8 1 -0.002453248 -0.001873390 -0.003196703 9 6 0.005552315 -0.000297159 0.032429731 10 1 -0.000070237 0.000106237 -0.000647907 11 6 -0.001952018 0.009238655 -0.012191435 12 1 -0.000172962 -0.000267500 0.004830481 13 1 -0.001990441 0.001351981 0.004468549 14 6 -0.007623497 0.001749264 -0.016395941 15 1 0.000588756 -0.000707425 0.001984176 16 1 0.002962650 0.000891869 0.006140726 ------------------------------------------------------------------- Cartesian Forces: Max 0.032827069 RMS 0.008621572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008836361 RMS 0.002818097 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04413 0.00822 0.00896 0.01305 0.01377 Eigenvalues --- 0.01626 0.01685 0.01936 0.02127 0.02214 Eigenvalues --- 0.02271 0.02597 0.03023 0.03252 0.03605 Eigenvalues --- 0.04104 0.07110 0.09771 0.10116 0.10636 Eigenvalues --- 0.11725 0.11806 0.11824 0.12125 0.13909 Eigenvalues --- 0.15068 0.17184 0.17630 0.27004 0.34969 Eigenvalues --- 0.36129 0.36732 0.37360 0.38259 0.38514 Eigenvalues --- 0.39051 0.39311 0.39631 0.39878 0.44286 Eigenvalues --- 0.45956 0.506401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00177 -0.13376 0.13307 0.02148 -0.08847 R6 R7 R8 R9 R10 1 0.01781 0.13401 -0.04669 -0.05101 -0.00212 R11 R12 R13 R14 R15 1 -0.00461 0.12151 0.37126 0.18943 0.09491 R16 R17 R18 R19 R20 1 0.16265 -0.06435 0.09327 0.00208 0.01164 R21 R22 R23 R24 R25 1 -0.11266 -0.35936 -0.11739 -0.16959 -0.14066 R26 R27 R28 R29 R30 1 -0.00230 -0.17474 0.00064 0.13298 -0.13220 R31 R32 R33 R34 A1 1 0.00009 0.01058 -0.00483 -0.00499 0.02487 A2 A3 A4 A5 A6 1 -0.02580 0.00376 0.03431 0.06855 -0.00024 A7 A8 A9 A10 A11 1 -0.02478 -0.04988 -0.00790 -0.02824 0.02001 A12 A13 A14 A15 A16 1 0.01210 -0.02715 -0.05837 -0.00312 0.02877 A17 A18 D1 D2 D3 1 0.06914 0.00413 -0.22283 0.09043 -0.21117 D4 D5 D6 D7 D8 1 0.10209 -0.17854 0.11126 -0.19621 0.09359 D9 D10 D11 D12 D13 1 -0.19313 0.09819 -0.21880 0.07251 -0.20446 D14 D15 D16 1 0.10008 -0.18386 0.12068 RFO step: Lambda0=1.202221755D-05 Lambda=-1.31659831D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.02616786 RMS(Int)= 0.00069655 Iteration 2 RMS(Cart)= 0.00051048 RMS(Int)= 0.00046586 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00046586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02651 -0.00062 0.00000 0.00149 0.00168 2.02818 R2 2.60911 -0.00202 0.00000 0.00379 0.00385 2.61296 R3 2.59812 -0.00317 0.00000 0.00585 0.00603 2.60415 R4 5.18147 0.00884 0.00000 0.09061 0.09032 5.27179 R5 4.89753 0.00341 0.00000 0.04704 0.04692 4.94445 R6 4.91905 0.00342 0.00000 0.07208 0.07245 4.99149 R7 5.05052 0.00023 0.00000 0.00159 0.00142 5.05194 R8 5.14696 0.00128 0.00000 0.02670 0.02698 5.17394 R9 5.70886 0.00551 0.00000 0.09411 0.09378 5.80264 R10 2.02669 0.00002 0.00000 0.00188 0.00179 2.02848 R11 2.02613 -0.00042 0.00000 0.00089 0.00095 2.02708 R12 5.01180 0.00201 0.00000 0.01922 0.01909 5.03089 R13 3.96964 -0.00295 0.00000 -0.05110 -0.05088 3.91876 R14 4.73818 0.00014 0.00000 -0.02226 -0.02218 4.71600 R15 4.53466 -0.00050 0.00000 -0.00525 -0.00547 4.52920 R16 4.67858 0.00110 0.00000 -0.00257 -0.00240 4.67617 R17 5.11995 0.00294 0.00000 0.04402 0.04418 5.16413 R18 4.54635 -0.00035 0.00000 -0.00620 -0.00639 4.53995 R19 2.02635 -0.00015 0.00000 0.00175 0.00164 2.02800 R20 2.03016 0.00008 0.00000 -0.00040 -0.00026 2.02990 R21 5.00338 0.00273 0.00000 0.02072 0.02044 5.02383 R22 4.00015 -0.00283 0.00000 -0.06345 -0.06309 3.93706 R23 4.65546 0.00311 0.00000 0.01188 0.01212 4.66758 R24 4.65331 -0.00479 0.00000 -0.06116 -0.06153 4.59178 R25 4.67932 0.00181 0.00000 -0.00314 -0.00295 4.67637 R26 5.06855 0.00304 0.00000 0.04538 0.04565 5.11420 R27 4.68954 -0.00442 0.00000 -0.06197 -0.06235 4.62719 R28 2.03172 0.00003 0.00000 0.00011 0.00011 2.03182 R29 2.60111 -0.00279 0.00000 0.00560 0.00567 2.60678 R30 2.60986 -0.00221 0.00000 0.00366 0.00372 2.61359 R31 2.02494 -0.00009 0.00000 0.00217 0.00204 2.02698 R32 2.02976 0.00013 0.00000 -0.00042 -0.00031 2.02945 R33 2.02842 -0.00001 0.00000 0.00166 0.00161 2.03003 R34 2.02707 -0.00028 0.00000 0.00057 0.00061 2.02768 A1 2.07861 0.00064 0.00000 -0.00314 -0.00334 2.07527 A2 2.05589 -0.00044 0.00000 0.00127 0.00131 2.05719 A3 2.12768 -0.00107 0.00000 -0.00776 -0.00873 2.11895 A4 2.10751 -0.00032 0.00000 -0.00859 -0.00931 2.09820 A5 2.08231 -0.00077 0.00000 -0.00336 -0.00432 2.07799 A6 2.03443 -0.00096 0.00000 -0.01296 -0.01384 2.02059 A7 2.11196 -0.00062 0.00000 -0.00851 -0.00940 2.10255 A8 2.09151 -0.00048 0.00000 -0.00514 -0.00637 2.08514 A9 2.03345 -0.00057 0.00000 -0.01068 -0.01172 2.02173 A10 2.07384 0.00040 0.00000 -0.00097 -0.00110 2.07274 A11 2.07594 0.00035 0.00000 -0.00098 -0.00114 2.07480 A12 2.11806 -0.00140 0.00000 -0.00647 -0.00738 2.11068 A13 2.11386 -0.00079 0.00000 -0.00909 -0.00986 2.10401 A14 2.08576 -0.00039 0.00000 -0.00524 -0.00643 2.07933 A15 2.03156 -0.00066 0.00000 -0.01051 -0.01146 2.02010 A16 2.10674 -0.00062 0.00000 -0.00856 -0.00923 2.09751 A17 2.08459 -0.00043 0.00000 -0.00401 -0.00496 2.07963 A18 2.02987 -0.00115 0.00000 -0.01214 -0.01293 2.01694 D1 0.24033 0.00441 0.00000 0.04120 0.04086 0.28119 D2 3.00750 -0.00207 0.00000 -0.03754 -0.03746 2.97004 D3 -3.12496 -0.00025 0.00000 -0.00914 -0.00934 -3.13429 D4 -0.35778 -0.00673 0.00000 -0.08788 -0.08766 -0.44544 D5 -0.22562 -0.00403 0.00000 -0.04789 -0.04758 -0.27320 D6 -3.03394 0.00191 0.00000 0.03905 0.03892 -2.99502 D7 3.13688 0.00044 0.00000 0.00235 0.00267 3.13955 D8 0.32856 0.00638 0.00000 0.08928 0.08917 0.41773 D9 -0.20713 -0.00354 0.00000 -0.04928 -0.04896 -0.25610 D10 -2.99567 0.00263 0.00000 0.03424 0.03402 -2.96165 D11 3.12381 0.00035 0.00000 0.00219 0.00255 3.12636 D12 0.33527 0.00653 0.00000 0.08571 0.08553 0.42081 D13 0.19452 0.00357 0.00000 0.04252 0.04234 0.23686 D14 2.95156 -0.00324 0.00000 -0.03362 -0.03338 2.91818 D15 -3.13664 -0.00033 0.00000 -0.00901 -0.00923 3.13731 D16 -0.37960 -0.00713 0.00000 -0.08515 -0.08495 -0.46456 Item Value Threshold Converged? Maximum Force 0.008836 0.000450 NO RMS Force 0.002818 0.000300 NO Maximum Displacement 0.082669 0.001800 NO RMS Displacement 0.026232 0.001200 NO Predicted change in Energy=-5.471355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275824 0.647541 -0.132826 2 1 0 -0.218828 -0.420782 -0.218511 3 6 0 0.896602 1.380446 -0.119489 4 1 0 1.816310 0.934394 -0.447234 5 1 0 0.843843 2.449196 -0.194593 6 6 0 -1.471626 1.198229 0.274414 7 1 0 -2.373019 0.616118 0.256103 8 1 0 -1.601782 2.263914 0.239398 9 6 0 0.041975 1.872392 2.353382 10 1 0 -0.075745 2.930142 2.506187 11 6 0 -1.084836 1.077451 2.318034 12 1 0 -2.027288 1.451697 2.667693 13 1 0 -0.972096 0.009563 2.333974 14 6 0 1.264796 1.391973 1.921250 15 1 0 2.133766 2.022879 1.950470 16 1 0 1.456813 0.337171 1.964291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073268 0.000000 3 C 1.382719 2.120946 0.000000 4 H 2.134986 2.455729 1.073425 0.000000 5 H 2.122129 3.060493 1.072684 1.817731 0.000000 6 C 1.378058 2.105629 2.407669 3.376524 2.673254 7 H 2.133185 2.437408 3.378711 4.259866 3.729813 8 H 2.123529 3.054477 2.674180 3.731279 2.490735 9 C 2.789711 3.455619 2.662234 3.445513 2.732742 10 H 3.494952 4.321244 3.200186 4.035539 2.893297 11 C 2.616493 3.070624 3.155855 4.010464 3.451780 12 H 3.399588 3.886757 4.040123 4.974296 4.175054 13 H 2.641384 2.695884 3.375031 4.045447 3.955136 14 C 2.673371 3.172664 2.073720 2.474523 2.402440 15 H 3.469553 4.026246 2.495601 2.652275 2.539083 16 H 2.737930 2.854276 2.396747 2.510252 3.081747 6 7 8 9 10 6 C 0.000000 7 H 1.073171 0.000000 8 H 1.074175 1.819427 0.000000 9 C 2.658494 3.436422 2.706318 0.000000 10 H 3.151003 3.961699 2.812648 1.075195 0.000000 11 C 2.083404 2.474631 2.448603 1.379451 2.118050 12 H 2.469977 2.575555 2.595644 2.134859 2.453652 13 H 2.429865 2.578379 3.140995 2.121049 3.059883 14 C 3.199627 4.075335 3.436012 1.383052 2.122537 15 H 4.060550 5.016070 4.115846 2.135550 2.452322 16 H 3.488963 4.202776 4.005322 2.123691 3.060374 11 12 13 14 15 11 C 0.000000 12 H 1.072631 0.000000 13 H 1.073940 1.817841 0.000000 14 C 2.403566 3.376175 2.661782 0.000000 15 H 3.374661 4.260871 3.721142 1.074247 0.000000 16 H 2.670792 3.725038 2.478628 1.073001 1.816609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.312347 0.333895 0.315722 2 1 0 1.626583 0.379862 1.340928 3 6 0 0.658856 1.422190 -0.232435 4 1 0 0.695079 2.376857 0.256993 5 1 0 0.485269 1.446913 -1.290692 6 6 0 1.289132 -0.900645 -0.296175 7 1 0 1.803239 -1.734728 0.141655 8 1 0 1.111332 -0.963033 -1.353693 9 6 0 -1.314378 -0.363061 -0.314402 10 1 0 -1.661519 -0.492513 -1.323748 11 6 0 -0.644247 -1.403162 0.295514 12 1 0 -0.673372 -2.390390 -0.122900 13 1 0 -0.442137 -1.348758 1.348861 14 6 0 -1.296934 0.909102 0.227935 15 1 0 -1.819821 1.711082 -0.259325 16 1 0 -1.153314 1.024793 1.284968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5817893 4.0525033 2.5020211 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3213331997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614817864 A.U. after 14 cycles Convg = 0.5291D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002199767 0.000323572 -0.021496490 2 1 0.001056914 -0.001618321 -0.001932407 3 6 0.000476403 -0.001793487 0.011323980 4 1 0.000168525 0.000495322 -0.001885256 5 1 0.000986368 -0.000105338 -0.005150293 6 6 0.004535605 -0.003504450 0.010446895 7 1 -0.000910539 0.000191240 -0.001896169 8 1 -0.002056437 -0.001422009 -0.002408560 9 6 0.003717267 -0.000244132 0.021228089 10 1 -0.000021039 0.000122922 -0.000445122 11 6 -0.001552392 0.005486193 -0.008100843 12 1 -0.000441120 -0.000155259 0.002740352 13 1 -0.001729061 0.000919812 0.003612401 14 6 -0.004672194 0.001236135 -0.011014346 15 1 0.000390108 -0.000542014 0.000978267 16 1 0.002251358 0.000609813 0.003999504 ------------------------------------------------------------------- Cartesian Forces: Max 0.021496490 RMS 0.005684430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005462415 RMS 0.001812834 Search for a saddle point. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04383 0.00858 0.00888 0.01292 0.01376 Eigenvalues --- 0.01624 0.01665 0.01929 0.02122 0.02197 Eigenvalues --- 0.02275 0.02607 0.03139 0.03236 0.03617 Eigenvalues --- 0.04079 0.06933 0.09548 0.09919 0.10470 Eigenvalues --- 0.11505 0.11619 0.11698 0.12035 0.13812 Eigenvalues --- 0.14982 0.17089 0.17598 0.26934 0.34917 Eigenvalues --- 0.36106 0.36615 0.37247 0.38182 0.38457 Eigenvalues --- 0.38984 0.39289 0.39573 0.39861 0.44162 Eigenvalues --- 0.45867 0.505481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00192 -0.13433 0.13334 0.01919 -0.08957 R6 R7 R8 R9 R10 1 0.01727 0.13694 -0.04640 -0.05251 -0.00142 R11 R12 R13 R14 R15 1 -0.00461 0.12324 0.37272 0.18899 0.09519 R16 R17 R18 R19 R20 1 0.16177 -0.06387 0.09369 0.00163 0.01172 R21 R22 R23 R24 R25 1 -0.11421 -0.35916 -0.11705 -0.16970 -0.13990 R26 R27 R28 R29 R30 1 -0.00261 -0.17472 0.00065 0.13294 -0.13300 R31 R32 R33 R34 A1 1 -0.00025 0.01067 -0.00412 -0.00487 0.02510 A2 A3 A4 A5 A6 1 -0.02506 0.00370 0.04155 0.07585 0.00772 A7 A8 A9 A10 A11 1 -0.03169 -0.05718 -0.01529 -0.02728 0.02073 A12 A13 A14 A15 A16 1 0.01164 -0.03389 -0.06554 -0.01041 0.03547 A17 A18 D1 D2 D3 1 0.07611 0.01144 -0.22094 0.09025 -0.20900 D4 D5 D6 D7 D8 1 0.10219 -0.17529 0.11036 -0.19464 0.09101 D9 D10 D11 D12 D13 1 -0.19006 0.09714 -0.21694 0.07026 -0.20242 D14 D15 D16 1 0.09979 -0.18200 0.12021 RFO step: Lambda0=5.667643046D-06 Lambda=-6.97629478D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.02671788 RMS(Int)= 0.00066137 Iteration 2 RMS(Cart)= 0.00049606 RMS(Int)= 0.00041945 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00041945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02818 -0.00034 0.00000 0.00224 0.00252 2.03070 R2 2.61296 -0.00075 0.00000 0.00495 0.00504 2.61800 R3 2.60415 -0.00125 0.00000 0.00855 0.00886 2.61301 R4 5.27179 0.00546 0.00000 0.08231 0.08207 5.35386 R5 4.94445 0.00231 0.00000 0.04927 0.04903 4.99348 R6 4.99149 0.00285 0.00000 0.09449 0.09485 5.08635 R7 5.05194 0.00023 0.00000 0.00256 0.00239 5.05433 R8 5.17394 0.00115 0.00000 0.03215 0.03238 5.20632 R9 5.80264 0.00382 0.00000 0.10199 0.10152 5.90416 R10 2.02848 0.00025 0.00000 0.00206 0.00193 2.03041 R11 2.02708 -0.00019 0.00000 0.00129 0.00136 2.02843 R12 5.03089 0.00130 0.00000 0.01542 0.01533 5.04623 R13 3.91876 -0.00212 0.00000 -0.04760 -0.04736 3.87140 R14 4.71600 -0.00020 0.00000 -0.03006 -0.02997 4.68603 R15 4.52920 -0.00042 0.00000 -0.00304 -0.00321 4.52599 R16 4.67617 0.00047 0.00000 -0.01015 -0.00993 4.66624 R17 5.16413 0.00215 0.00000 0.04184 0.04190 5.20604 R18 4.53995 -0.00033 0.00000 -0.00641 -0.00657 4.53338 R19 2.02800 0.00023 0.00000 0.00209 0.00191 2.02991 R20 2.02990 -0.00011 0.00000 -0.00014 0.00003 2.02992 R21 5.02383 0.00168 0.00000 0.01527 0.01489 5.03872 R22 3.93706 -0.00207 0.00000 -0.06141 -0.06105 3.87602 R23 4.66758 0.00164 0.00000 -0.00360 -0.00317 4.66441 R24 4.59178 -0.00303 0.00000 -0.04791 -0.04829 4.54349 R25 4.67637 0.00083 0.00000 -0.01221 -0.01190 4.66448 R26 5.11420 0.00228 0.00000 0.05088 0.05111 5.16531 R27 4.62719 -0.00286 0.00000 -0.05608 -0.05650 4.57069 R28 2.03182 0.00006 0.00000 0.00032 0.00032 2.03214 R29 2.60678 -0.00097 0.00000 0.00760 0.00773 2.61452 R30 2.61359 -0.00081 0.00000 0.00470 0.00483 2.61842 R31 2.02698 0.00032 0.00000 0.00263 0.00239 2.02937 R32 2.02945 -0.00011 0.00000 -0.00008 0.00003 2.02948 R33 2.03003 0.00014 0.00000 0.00158 0.00153 2.03156 R34 2.02768 -0.00012 0.00000 0.00087 0.00090 2.02858 A1 2.07527 0.00022 0.00000 -0.00522 -0.00538 2.06989 A2 2.05719 -0.00018 0.00000 0.00212 0.00231 2.05950 A3 2.11895 -0.00072 0.00000 -0.00754 -0.00851 2.11044 A4 2.09820 -0.00022 0.00000 -0.00890 -0.00939 2.08881 A5 2.07799 -0.00053 0.00000 -0.00187 -0.00256 2.07542 A6 2.02059 -0.00082 0.00000 -0.01530 -0.01598 2.00462 A7 2.10255 -0.00041 0.00000 -0.01058 -0.01131 2.09124 A8 2.08514 -0.00033 0.00000 -0.00495 -0.00609 2.07904 A9 2.02173 -0.00064 0.00000 -0.01379 -0.01477 2.00696 A10 2.07274 0.00019 0.00000 -0.00285 -0.00301 2.06973 A11 2.07480 0.00007 0.00000 -0.00345 -0.00366 2.07114 A12 2.11068 -0.00082 0.00000 -0.00478 -0.00571 2.10497 A13 2.10401 -0.00052 0.00000 -0.01114 -0.01161 2.09239 A14 2.07933 -0.00022 0.00000 -0.00375 -0.00476 2.07456 A15 2.02010 -0.00070 0.00000 -0.01289 -0.01366 2.00643 A16 2.09751 -0.00041 0.00000 -0.00887 -0.00931 2.08820 A17 2.07963 -0.00034 0.00000 -0.00252 -0.00318 2.07645 A18 2.01694 -0.00091 0.00000 -0.01364 -0.01419 2.00275 D1 0.28119 0.00261 0.00000 0.02739 0.02703 0.30822 D2 2.97004 -0.00148 0.00000 -0.04090 -0.04089 2.92915 D3 -3.13429 -0.00027 0.00000 -0.01716 -0.01737 3.13152 D4 -0.44544 -0.00436 0.00000 -0.08545 -0.08529 -0.53073 D5 -0.27320 -0.00244 0.00000 -0.03533 -0.03497 -0.30817 D6 -2.99502 0.00144 0.00000 0.04728 0.04715 -2.94787 D7 3.13955 0.00035 0.00000 0.00987 0.01033 -3.13331 D8 0.41773 0.00423 0.00000 0.09248 0.09245 0.51018 D9 -0.25610 -0.00219 0.00000 -0.04011 -0.03972 -0.29581 D10 -2.96165 0.00170 0.00000 0.03496 0.03471 -2.92694 D11 3.12636 0.00043 0.00000 0.01288 0.01339 3.13976 D12 0.42081 0.00433 0.00000 0.08796 0.08783 0.50863 D13 0.23686 0.00229 0.00000 0.03908 0.03895 0.27581 D14 2.91818 -0.00195 0.00000 -0.02527 -0.02503 2.89315 D15 3.13731 -0.00032 0.00000 -0.01390 -0.01412 3.12319 D16 -0.46456 -0.00457 0.00000 -0.07824 -0.07810 -0.54266 Item Value Threshold Converged? Maximum Force 0.005462 0.000450 NO RMS Force 0.001813 0.000300 NO Maximum Displacement 0.094237 0.001800 NO RMS Displacement 0.026837 0.001200 NO Predicted change in Energy=-3.237703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270544 0.646426 -0.158700 2 1 0 -0.200345 -0.420254 -0.268379 3 6 0 0.899656 1.386315 -0.108825 4 1 0 1.818733 0.952368 -0.457286 5 1 0 0.842528 2.454441 -0.198456 6 6 0 -1.465341 1.175258 0.293829 7 1 0 -2.360711 0.583153 0.253926 8 1 0 -1.620563 2.236847 0.240731 9 6 0 0.048331 1.873772 2.374799 10 1 0 -0.054818 2.932968 2.529309 11 6 0 -1.096516 1.099610 2.310077 12 1 0 -2.027564 1.489549 2.676607 13 1 0 -1.002928 0.030771 2.357086 14 6 0 1.257923 1.384762 1.908261 15 1 0 2.134414 2.005830 1.950468 16 1 0 1.450808 0.330509 1.969098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074600 0.000000 3 C 1.385386 2.121121 0.000000 4 H 2.132565 2.448766 1.074447 0.000000 5 H 2.123542 3.058815 1.073401 1.810026 0.000000 6 C 1.382746 2.112334 2.408296 3.376240 2.684197 7 H 2.131446 2.438608 3.377374 4.255572 3.737260 8 H 2.124037 3.055552 2.682741 3.737094 2.511384 9 C 2.833139 3.508673 2.670348 3.464681 2.754917 10 H 3.535562 4.369478 3.203577 4.043849 2.911171 11 C 2.642436 3.124347 3.149285 4.022270 3.447927 12 H 3.440486 3.957148 4.042019 4.990376 4.175456 13 H 2.691579 2.782199 3.396770 4.090452 3.976264 14 C 2.674637 3.181571 2.048657 2.469268 2.398963 15 H 3.475686 4.032402 2.479740 2.647020 2.547174 16 H 2.755064 2.880322 2.395049 2.531682 3.095057 6 7 8 9 10 6 C 0.000000 7 H 1.074182 0.000000 8 H 1.074189 1.811821 0.000000 9 C 2.666376 3.459376 2.733364 0.000000 10 H 3.174348 4.002017 2.858974 1.075364 0.000000 11 C 2.051100 2.468334 2.418704 1.383543 2.120000 12 H 2.468300 2.608050 2.580232 2.132617 2.448854 13 H 2.404310 2.563587 3.118846 2.121818 3.057993 14 C 3.172768 4.058807 3.434005 1.385606 2.122718 15 H 4.048770 5.010829 4.132363 2.132894 2.446912 16 H 3.467571 4.187281 4.006831 2.124428 3.058355 11 12 13 14 15 11 C 0.000000 12 H 1.073894 0.000000 13 H 1.073957 1.811079 0.000000 14 C 2.405442 3.375762 2.673235 0.000000 15 H 3.374828 4.256276 3.729492 1.075055 0.000000 16 H 2.682656 3.734035 2.502239 1.073477 1.809520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.371663 0.167320 0.298829 2 1 0 1.717305 0.190828 1.316053 3 6 0 0.829820 1.320931 -0.244202 4 1 0 1.014937 2.268612 0.227040 5 1 0 0.665990 1.368362 -1.303966 6 6 0 1.140128 -1.067026 -0.279762 7 1 0 1.562726 -1.951032 0.160478 8 1 0 0.970149 -1.124291 -1.338870 9 6 0 -1.375619 -0.183705 -0.297743 10 1 0 -1.752356 -0.252291 -1.302618 11 6 0 -0.818310 -1.311219 0.278720 12 1 0 -1.006232 -2.278725 -0.147737 13 1 0 -0.624366 -1.311453 1.335020 14 6 0 -1.144788 1.071672 0.241376 15 1 0 -1.571597 1.939053 -0.228972 16 1 0 -0.993911 1.163103 1.300257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906379 4.0454936 2.4902206 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1343141058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618014593 A.U. after 14 cycles Convg = 0.2638D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000863168 0.000128772 -0.010920974 2 1 0.000541074 -0.000714888 -0.001451288 3 6 0.000182654 -0.000882259 0.005718939 4 1 0.000271340 0.000172433 -0.000723824 5 1 0.000618589 -0.000072179 -0.002685772 6 6 0.002360530 -0.001216357 0.005604915 7 1 -0.000652377 0.000016480 -0.000624159 8 1 -0.001360074 -0.000891617 -0.001525231 9 6 0.002207779 -0.000241296 0.010815594 10 1 0.000015592 0.000098723 -0.000148391 11 6 -0.000837907 0.002235175 -0.004346113 12 1 -0.000549713 -0.000026808 0.001093232 13 1 -0.001189897 0.000511577 0.002484810 14 6 -0.002231123 0.000848747 -0.005619312 15 1 0.000211110 -0.000275087 0.000326381 16 1 0.001275591 0.000308582 0.002001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.010920974 RMS 0.002915641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002600738 RMS 0.000928350 Search for a saddle point. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04353 0.00871 0.00894 0.01273 0.01375 Eigenvalues --- 0.01620 0.01655 0.01923 0.02114 0.02180 Eigenvalues --- 0.02281 0.02609 0.03177 0.03242 0.03637 Eigenvalues --- 0.04057 0.06728 0.09287 0.09672 0.10298 Eigenvalues --- 0.11295 0.11445 0.11579 0.11945 0.13708 Eigenvalues --- 0.14878 0.16988 0.17561 0.26850 0.34859 Eigenvalues --- 0.36080 0.36490 0.37143 0.38106 0.38397 Eigenvalues --- 0.38926 0.39270 0.39516 0.39843 0.44020 Eigenvalues --- 0.45783 0.503911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00237 -0.13475 0.13398 0.01906 -0.08973 R6 R7 R8 R9 R10 1 0.01898 0.13977 -0.04543 -0.05174 -0.00076 R11 R12 R13 R14 R15 1 -0.00450 0.12516 0.37264 0.18739 0.09556 R16 R17 R18 R19 R20 1 0.16066 -0.06260 0.09382 0.00104 0.01182 R21 R22 R23 R24 R25 1 -0.11579 -0.36072 -0.11619 -0.17178 -0.13926 R26 R27 R28 R29 R30 1 -0.00209 -0.17652 0.00065 0.13295 -0.13367 R31 R32 R33 R34 A1 1 -0.00081 0.01094 -0.00335 -0.00481 0.02505 A2 A3 A4 A5 A6 1 -0.02399 0.00331 0.04729 0.08200 0.01435 A7 A8 A9 A10 A11 1 -0.03848 -0.06436 -0.02265 -0.02630 0.02140 A12 A13 A14 A15 A16 1 0.01096 -0.04003 -0.07242 -0.01713 0.04072 A17 A18 D1 D2 D3 1 0.08177 0.01747 -0.21829 0.08859 -0.20699 D4 D5 D6 D7 D8 1 0.09990 -0.17268 0.11039 -0.19256 0.09051 D9 D10 D11 D12 D13 1 -0.18780 0.09679 -0.21456 0.07003 -0.19915 D14 D15 D16 1 0.09893 -0.18026 0.11783 RFO step: Lambda0=1.952853518D-07 Lambda=-2.35722373D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.02830773 RMS(Int)= 0.00065637 Iteration 2 RMS(Cart)= 0.00053208 RMS(Int)= 0.00036475 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00036475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 -0.00027 0.00000 0.00253 0.00289 2.03359 R2 2.61800 -0.00021 0.00000 0.00556 0.00565 2.62365 R3 2.61301 -0.00018 0.00000 0.01034 0.01077 2.62378 R4 5.35386 0.00260 0.00000 0.07171 0.07153 5.42539 R5 4.99348 0.00122 0.00000 0.05065 0.05034 5.04382 R6 5.08635 0.00192 0.00000 0.12037 0.12067 5.20701 R7 5.05433 0.00021 0.00000 0.00426 0.00411 5.05844 R8 5.20632 0.00077 0.00000 0.03523 0.03540 5.24172 R9 5.90416 0.00198 0.00000 0.10956 0.10897 6.01313 R10 2.03041 0.00031 0.00000 0.00200 0.00186 2.03227 R11 2.02843 -0.00006 0.00000 0.00144 0.00150 2.02993 R12 5.04623 0.00066 0.00000 0.01142 0.01140 5.05763 R13 3.87140 -0.00111 0.00000 -0.04185 -0.04160 3.82980 R14 4.68603 -0.00019 0.00000 -0.03373 -0.03366 4.65237 R15 4.52599 -0.00031 0.00000 -0.00134 -0.00143 4.52455 R16 4.66624 0.00015 0.00000 -0.01584 -0.01559 4.65065 R17 5.20604 0.00119 0.00000 0.03551 0.03548 5.24152 R18 4.53338 -0.00027 0.00000 -0.00797 -0.00808 4.52531 R19 2.02991 0.00045 0.00000 0.00229 0.00205 2.03196 R20 2.02992 -0.00021 0.00000 0.00029 0.00048 2.03041 R21 5.03872 0.00081 0.00000 0.01198 0.01154 5.05026 R22 3.87602 -0.00119 0.00000 -0.05305 -0.05269 3.82333 R23 4.66441 0.00058 0.00000 -0.01871 -0.01814 4.64627 R24 4.54349 -0.00142 0.00000 -0.02486 -0.02521 4.51827 R25 4.66448 0.00019 0.00000 -0.01928 -0.01886 4.64562 R26 5.16531 0.00137 0.00000 0.05839 0.05851 5.22382 R27 4.57069 -0.00140 0.00000 -0.04422 -0.04464 4.52605 R28 2.03214 0.00007 0.00000 0.00062 0.00062 2.03276 R29 2.61452 0.00007 0.00000 0.00875 0.00897 2.62349 R30 2.61842 -0.00021 0.00000 0.00517 0.00534 2.62375 R31 2.02937 0.00051 0.00000 0.00277 0.00244 2.03181 R32 2.02948 -0.00023 0.00000 0.00053 0.00064 2.03013 R33 2.03156 0.00014 0.00000 0.00128 0.00124 2.03280 R34 2.02858 0.00000 0.00000 0.00109 0.00109 2.02967 A1 2.06989 0.00002 0.00000 -0.00608 -0.00615 2.06374 A2 2.05950 -0.00005 0.00000 0.00283 0.00322 2.06272 A3 2.11044 -0.00034 0.00000 -0.00639 -0.00730 2.10313 A4 2.08881 -0.00010 0.00000 -0.00845 -0.00871 2.08011 A5 2.07542 -0.00029 0.00000 -0.00041 -0.00084 2.07458 A6 2.00462 -0.00046 0.00000 -0.01517 -0.01562 1.98899 A7 2.09124 -0.00015 0.00000 -0.01147 -0.01192 2.07933 A8 2.07904 -0.00017 0.00000 -0.00386 -0.00479 2.07425 A9 2.00696 -0.00050 0.00000 -0.01565 -0.01644 1.99052 A10 2.06973 0.00004 0.00000 -0.00483 -0.00499 2.06474 A11 2.07114 -0.00010 0.00000 -0.00580 -0.00603 2.06511 A12 2.10497 -0.00030 0.00000 -0.00242 -0.00327 2.10171 A13 2.09239 -0.00020 0.00000 -0.01198 -0.01215 2.08024 A14 2.07456 -0.00004 0.00000 -0.00126 -0.00203 2.07254 A15 2.00643 -0.00056 0.00000 -0.01436 -0.01492 1.99151 A16 2.08820 -0.00017 0.00000 -0.00822 -0.00847 2.07973 A17 2.07645 -0.00021 0.00000 -0.00124 -0.00165 2.07480 A18 2.00275 -0.00051 0.00000 -0.01326 -0.01360 1.98914 D1 0.30822 0.00105 0.00000 0.01067 0.01034 0.31856 D2 2.92915 -0.00088 0.00000 -0.04436 -0.04441 2.88474 D3 3.13152 -0.00025 0.00000 -0.02318 -0.02339 3.10813 D4 -0.53073 -0.00218 0.00000 -0.07821 -0.07814 -0.60887 D5 -0.30817 -0.00103 0.00000 -0.01539 -0.01500 -0.32316 D6 -2.94787 0.00092 0.00000 0.05729 0.05723 -2.89064 D7 -3.13331 0.00026 0.00000 0.01983 0.02037 -3.11294 D8 0.51018 0.00220 0.00000 0.09250 0.09259 0.60277 D9 -0.29581 -0.00097 0.00000 -0.02429 -0.02387 -0.31968 D10 -2.92694 0.00091 0.00000 0.03933 0.03912 -2.88782 D11 3.13976 0.00043 0.00000 0.02678 0.02738 -3.11605 D12 0.50863 0.00231 0.00000 0.09041 0.09037 0.59900 D13 0.27581 0.00110 0.00000 0.03456 0.03450 0.31031 D14 2.89315 -0.00089 0.00000 -0.01684 -0.01662 2.87653 D15 3.12319 -0.00028 0.00000 -0.01640 -0.01659 3.10661 D16 -0.54266 -0.00227 0.00000 -0.06779 -0.06770 -0.61036 Item Value Threshold Converged? Maximum Force 0.002601 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.107611 0.001800 NO RMS Displacement 0.028494 0.001200 NO Predicted change in Energy=-1.270965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265531 0.648988 -0.183781 2 1 0 -0.182727 -0.414573 -0.325324 3 6 0 0.903291 1.393475 -0.099026 4 1 0 1.822451 0.969644 -0.462429 5 1 0 0.846140 2.461548 -0.198265 6 6 0 -1.459929 1.153429 0.312936 7 1 0 -2.346559 0.547407 0.259831 8 1 0 -1.646279 2.209186 0.241646 9 6 0 0.055188 1.871628 2.393986 10 1 0 -0.034634 2.932864 2.545044 11 6 0 -1.107803 1.118710 2.304973 12 1 0 -2.029205 1.531373 2.674775 13 1 0 -1.039450 0.050130 2.392036 14 6 0 1.253215 1.376074 1.897104 15 1 0 2.135317 1.989688 1.947372 16 1 0 1.449576 0.322756 1.971664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076129 0.000000 3 C 1.388376 2.121246 0.000000 4 H 2.130759 2.440408 1.075430 0.000000 5 H 2.126358 3.057251 1.074195 1.802427 0.000000 6 C 1.388443 2.120673 2.410838 3.377719 2.700084 7 H 2.130208 2.439258 3.377296 4.252127 3.750615 8 H 2.126421 3.057376 2.698471 3.750236 2.543493 9 C 2.870991 3.560614 2.676381 3.477916 2.773694 10 H 3.565934 4.412061 3.200082 4.043253 2.919528 11 C 2.669074 3.182010 3.146300 4.033252 3.447798 12 H 3.472822 4.024523 4.038876 4.999284 4.169795 13 H 2.755433 2.886862 3.432813 4.145353 4.009993 14 C 2.676812 3.194922 2.026643 2.461018 2.394689 15 H 3.478988 4.039671 2.461930 2.635434 2.547231 16 H 2.773799 2.912769 2.394290 2.546037 3.105988 6 7 8 9 10 6 C 0.000000 7 H 1.075265 0.000000 8 H 1.074444 1.803394 0.000000 9 C 2.672482 3.475135 2.764327 0.000000 10 H 3.190636 4.032071 2.902887 1.075690 0.000000 11 C 2.023218 2.458355 2.395081 1.388292 2.121434 12 H 2.458699 2.626948 2.554639 2.130566 2.441172 13 H 2.390968 2.549924 3.107079 2.125109 3.056669 14 C 3.149652 4.040509 3.441174 1.388429 2.121787 15 H 4.036892 5.001517 4.154292 2.130807 2.440385 16 H 3.450597 4.170309 4.016951 2.126425 3.056847 11 12 13 14 15 11 C 0.000000 12 H 1.075187 0.000000 13 H 1.074297 1.803784 0.000000 14 C 2.409771 3.376858 2.694327 0.000000 15 H 3.377026 4.252342 3.746833 1.075711 0.000000 16 H 2.699042 3.749272 2.538955 1.074056 1.802635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.406916 0.022259 0.282070 2 1 0 1.787231 0.024590 1.288752 3 6 0 0.959606 1.222293 -0.254046 4 1 0 1.264259 2.146773 0.203197 5 1 0 0.804564 1.290555 -1.314800 6 6 0 0.998826 -1.188214 -0.261983 7 1 0 1.337447 -2.104693 0.187012 8 1 0 0.840539 -1.252672 -1.322747 9 6 0 -1.407645 -0.026043 -0.282289 10 1 0 -1.795387 -0.037243 -1.285603 11 6 0 -0.955140 -1.220413 0.261838 12 1 0 -1.262852 -2.149387 -0.183525 13 1 0 -0.790101 -1.275499 1.321952 14 6 0 -1.002128 1.188885 0.253659 15 1 0 -1.339157 2.102221 -0.203925 16 1 0 -0.849152 1.262757 1.314195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930784 4.0374418 2.4769672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8728317881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619267134 A.U. after 14 cycles Convg = 0.1924D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277044 -0.000112616 -0.001700197 2 1 -0.000055580 0.000262563 -0.000428176 3 6 -0.000301301 -0.000091648 0.000633944 4 1 0.000231207 -0.000161518 -0.000061164 5 1 0.000098245 -0.000080431 -0.000379163 6 6 0.000568490 0.000139573 0.001092081 7 1 -0.000383366 -0.000158748 0.000040845 8 1 -0.000342799 -0.000348538 -0.000435186 9 6 0.000898215 -0.000159583 0.001709623 10 1 0.000031708 0.000028219 0.000132144 11 6 -0.000042803 -0.000055436 -0.001206039 12 1 -0.000422499 0.000066046 0.000153877 13 1 -0.000410771 0.000199830 0.000784155 14 6 -0.000427465 0.000400147 -0.000598150 15 1 0.000077122 0.000047028 0.000006156 16 1 0.000204553 0.000025112 0.000255250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709623 RMS 0.000524356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000572214 RMS 0.000212324 Search for a saddle point. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04322 0.00869 0.00916 0.01247 0.01374 Eigenvalues --- 0.01618 0.01660 0.01917 0.02105 0.02164 Eigenvalues --- 0.02288 0.02609 0.03149 0.03262 0.03636 Eigenvalues --- 0.04038 0.06517 0.09022 0.09399 0.10142 Eigenvalues --- 0.11105 0.11302 0.11477 0.11864 0.13609 Eigenvalues --- 0.14766 0.16889 0.17522 0.26756 0.34796 Eigenvalues --- 0.36049 0.36369 0.37064 0.38042 0.38341 Eigenvalues --- 0.38885 0.39256 0.39449 0.39827 0.43863 Eigenvalues --- 0.45707 0.501791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00336 -0.13487 0.13541 0.02181 -0.08791 R6 R7 R8 R9 R10 1 0.02690 0.14264 -0.04278 -0.04656 -0.00019 R11 R12 R13 R14 R15 1 -0.00423 0.12723 0.37082 0.18384 0.09624 R16 R17 R18 R19 R20 1 0.15873 -0.06026 0.09349 0.00033 0.01206 R21 R22 R23 R24 R25 1 -0.11742 -0.36439 -0.11596 -0.17486 -0.13941 R26 R27 R28 R29 R30 1 0.00082 -0.18018 0.00067 0.13323 -0.13404 R31 R32 R33 R34 A1 1 -0.00157 0.01147 -0.00255 -0.00481 0.02450 A2 A3 A4 A5 A6 1 -0.02235 0.00235 0.05130 0.08686 0.01895 A7 A8 A9 A10 A11 1 -0.04496 -0.07092 -0.02984 -0.02550 0.02177 A12 A13 A14 A15 A16 1 0.00998 -0.04547 -0.07862 -0.02315 0.04439 A17 A18 D1 D2 D3 1 0.08613 0.02179 -0.21606 0.08466 -0.20621 D4 D5 D6 D7 D8 1 0.09450 -0.17006 0.11305 -0.18913 0.09398 D9 D10 D11 D12 D13 1 -0.18597 0.09794 -0.21031 0.07361 -0.19454 D14 D15 D16 1 0.09806 -0.17935 0.11324 RFO step: Lambda0=2.468077103D-06 Lambda=-1.11890026D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00885592 RMS(Int)= 0.00005728 Iteration 2 RMS(Cart)= 0.00005021 RMS(Int)= 0.00002245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03359 -0.00033 0.00000 -0.00006 -0.00004 2.03355 R2 2.62365 -0.00018 0.00000 0.00181 0.00182 2.62547 R3 2.62378 0.00012 0.00000 0.00235 0.00239 2.62616 R4 5.42539 0.00035 0.00000 0.01523 0.01522 5.44061 R5 5.04382 0.00021 0.00000 0.01337 0.01336 5.05717 R6 5.20701 0.00057 0.00000 0.04036 0.04036 5.24738 R7 5.05844 0.00011 0.00000 0.00061 0.00061 5.05905 R8 5.24172 0.00015 0.00000 0.00683 0.00683 5.24855 R9 6.01313 0.00020 0.00000 0.03043 0.03038 6.04351 R10 2.03227 0.00022 0.00000 0.00074 0.00073 2.03300 R11 2.02993 -0.00003 0.00000 0.00020 0.00020 2.03014 R12 5.05763 0.00010 0.00000 0.00195 0.00195 5.05958 R13 3.82980 -0.00008 0.00000 -0.01063 -0.01061 3.81919 R14 4.65237 0.00007 0.00000 -0.00808 -0.00807 4.64430 R15 4.52455 -0.00015 0.00000 -0.00299 -0.00299 4.52156 R16 4.65065 0.00010 0.00000 -0.00594 -0.00592 4.64472 R17 5.24152 0.00019 0.00000 0.00734 0.00733 5.24885 R18 4.52531 -0.00013 0.00000 -0.00396 -0.00396 4.52135 R19 2.03196 0.00043 0.00000 0.00112 0.00110 2.03305 R20 2.03041 -0.00022 0.00000 -0.00006 -0.00005 2.03036 R21 5.05026 0.00017 0.00000 0.00666 0.00662 5.05688 R22 3.82333 -0.00031 0.00000 -0.00696 -0.00693 3.81640 R23 4.64627 0.00007 0.00000 -0.00613 -0.00609 4.64018 R24 4.51827 -0.00025 0.00000 0.00390 0.00388 4.52215 R25 4.64562 -0.00004 0.00000 -0.00484 -0.00480 4.64082 R26 5.22382 0.00037 0.00000 0.02361 0.02361 5.24743 R27 4.52605 -0.00026 0.00000 -0.00388 -0.00390 4.52215 R28 2.03276 0.00004 0.00000 0.00033 0.00033 2.03309 R29 2.62349 0.00039 0.00000 0.00234 0.00236 2.62586 R30 2.62375 -0.00018 0.00000 0.00168 0.00169 2.62544 R31 2.03181 0.00040 0.00000 0.00124 0.00122 2.03302 R32 2.03013 -0.00018 0.00000 0.00015 0.00017 2.03029 R33 2.03280 0.00005 0.00000 0.00029 0.00029 2.03309 R34 2.02967 0.00007 0.00000 0.00036 0.00035 2.03002 A1 2.06374 0.00002 0.00000 -0.00120 -0.00120 2.06254 A2 2.06272 -0.00005 0.00000 0.00031 0.00035 2.06307 A3 2.10313 0.00000 0.00000 -0.00018 -0.00023 2.10291 A4 2.08011 -0.00003 0.00000 -0.00241 -0.00242 2.07769 A5 2.07458 -0.00005 0.00000 -0.00003 -0.00004 2.07454 A6 1.98899 -0.00001 0.00000 -0.00284 -0.00286 1.98613 A7 2.07933 0.00007 0.00000 -0.00252 -0.00252 2.07681 A8 2.07425 -0.00008 0.00000 0.00035 0.00032 2.07457 A9 1.99052 -0.00015 0.00000 -0.00405 -0.00408 1.98644 A10 2.06474 -0.00005 0.00000 -0.00197 -0.00197 2.06276 A11 2.06511 -0.00010 0.00000 -0.00220 -0.00220 2.06291 A12 2.10171 0.00008 0.00000 0.00101 0.00096 2.10267 A13 2.08024 0.00005 0.00000 -0.00310 -0.00309 2.07715 A14 2.07254 0.00006 0.00000 0.00174 0.00171 2.07425 A15 1.99151 -0.00024 0.00000 -0.00484 -0.00486 1.98665 A16 2.07973 0.00000 0.00000 -0.00206 -0.00208 2.07765 A17 2.07480 -0.00004 0.00000 -0.00034 -0.00035 2.07444 A18 1.98914 -0.00006 0.00000 -0.00297 -0.00298 1.98616 D1 0.31856 -0.00006 0.00000 -0.00209 -0.00210 0.31645 D2 2.88474 -0.00023 0.00000 -0.01290 -0.01290 2.87184 D3 3.10813 -0.00017 0.00000 -0.00539 -0.00541 3.10272 D4 -0.60887 -0.00034 0.00000 -0.01620 -0.01621 -0.62508 D5 -0.32316 -0.00002 0.00000 0.00639 0.00641 -0.31675 D6 -2.89064 0.00032 0.00000 0.01937 0.01937 -2.87127 D7 -3.11294 0.00007 0.00000 0.00998 0.01003 -3.10291 D8 0.60277 0.00041 0.00000 0.02296 0.02299 0.62575 D9 -0.31968 -0.00006 0.00000 0.00264 0.00267 -0.31702 D10 -2.88782 0.00026 0.00000 0.01582 0.01582 -2.87200 D11 -3.11605 0.00020 0.00000 0.01330 0.01335 -3.10270 D12 0.59900 0.00052 0.00000 0.02648 0.02650 0.62550 D13 0.31031 0.00007 0.00000 0.00689 0.00689 0.31720 D14 2.87653 -0.00012 0.00000 -0.00413 -0.00411 2.87242 D15 3.10661 -0.00018 0.00000 -0.00373 -0.00375 3.10286 D16 -0.61036 -0.00037 0.00000 -0.01475 -0.01475 -0.62511 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.031343 0.001800 NO RMS Displacement 0.008877 0.001200 NO Predicted change in Energy=-5.512701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264057 0.650608 -0.189503 2 1 0 -0.178854 -0.411242 -0.341911 3 6 0 0.904797 1.395858 -0.096546 4 1 0 1.823950 0.973593 -0.462924 5 1 0 0.848149 2.463967 -0.196861 6 6 0 -1.459322 1.147794 0.315898 7 1 0 -2.342454 0.535613 0.263382 8 1 0 -1.656492 2.201197 0.239483 9 6 0 0.057726 1.869789 2.398730 10 1 0 -0.028522 2.931381 2.550630 11 6 0 -1.110397 1.123117 2.304926 12 1 0 -2.029992 1.544792 2.670912 13 1 0 -1.052343 0.055034 2.405583 14 6 0 1.253390 1.373877 1.894070 15 1 0 2.136415 1.986237 1.946652 16 1 0 1.451068 0.320713 1.970022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076110 0.000000 3 C 1.389337 2.121347 0.000000 4 H 2.130458 2.437957 1.075817 0.000000 5 H 2.127281 3.056567 1.074304 1.801164 0.000000 6 C 1.389705 2.122004 2.412613 3.378873 2.705486 7 H 2.130273 2.438048 3.378492 4.251854 3.756370 8 H 2.127729 3.057167 2.705861 3.756842 2.555909 9 C 2.879044 3.573539 2.677413 3.480198 2.777572 10 H 3.572916 4.422954 3.199446 4.043030 2.921597 11 C 2.676141 3.198089 3.146818 4.036551 3.448582 12 H 3.478515 4.041025 4.036582 5.000007 4.165657 13 H 2.776792 2.920465 3.448023 4.164751 4.023375 14 C 2.677133 3.199622 2.021028 2.457883 2.392594 15 H 3.479846 4.043005 2.457659 2.632326 2.546075 16 H 2.777415 2.921889 2.392709 2.546472 3.106836 6 7 8 9 10 6 C 0.000000 7 H 1.075846 0.000000 8 H 1.074418 1.801467 0.000000 9 C 2.675986 3.478591 2.776818 0.000000 10 H 3.197249 4.040481 2.919735 1.075867 0.000000 11 C 2.019552 2.455814 2.393017 1.389543 2.121472 12 H 2.455477 2.629121 2.546020 2.130322 2.437823 13 H 2.393019 2.546442 3.108537 2.127355 3.056571 14 C 3.146514 4.036325 3.448120 1.389325 2.121365 15 H 4.036294 4.999797 4.164945 2.130465 2.438245 16 H 3.448269 4.165286 4.023420 2.127164 3.056448 11 12 13 14 15 11 C 0.000000 12 H 1.075830 0.000000 13 H 1.074385 1.801548 0.000000 14 C 2.412296 3.378357 2.705069 0.000000 15 H 3.378627 4.251867 3.756107 1.075863 0.000000 16 H 2.705016 3.755981 2.554871 1.074243 1.801170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.412396 -0.002369 -0.277989 2 1 0 -1.803249 -0.003283 -1.280608 3 6 0 -0.979444 1.204876 0.256210 4 1 0 -1.304494 2.123885 -0.198925 5 1 0 -0.825753 1.277152 1.317004 6 6 0 -0.974430 -1.207731 0.257333 7 1 0 -1.296393 -2.127961 -0.197597 8 1 0 -0.821023 -1.278752 1.318368 9 6 0 1.412431 0.001964 0.278095 10 1 0 1.802588 0.001912 1.280726 11 6 0 0.978424 -1.204569 -0.257391 12 1 0 1.302894 -2.124006 0.197325 13 1 0 0.825266 -1.275522 -1.318433 14 6 0 0.975540 1.207725 -0.256218 15 1 0 1.297595 2.127857 0.198885 16 1 0 0.821818 1.279346 -1.316991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899044 4.0340538 2.4718741 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7528879810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321807 A.U. after 13 cycles Convg = 0.4994D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161852 0.000020922 0.000049092 2 1 -0.000077016 0.000189724 0.000004202 3 6 -0.000375089 0.000066749 -0.000145109 4 1 0.000088517 -0.000121525 0.000004039 5 1 -0.000007771 -0.000032063 0.000042116 6 6 0.000269157 -0.000088302 0.000094466 7 1 -0.000101820 -0.000056104 -0.000047219 8 1 0.000045753 -0.000115815 0.000049526 9 6 0.000183440 -0.000058572 -0.000168656 10 1 0.000014726 -0.000020597 0.000058543 11 6 0.000093461 0.000024163 -0.000226752 12 1 -0.000081902 0.000037264 0.000106997 13 1 -0.000041810 0.000091167 -0.000045983 14 6 -0.000192389 -0.000034726 0.000287844 15 1 0.000034549 0.000111630 -0.000026772 16 1 -0.000013657 -0.000013915 -0.000036334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375089 RMS 0.000119438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217548 RMS 0.000066760 Search for a saddle point. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04291 0.00879 0.00899 0.01232 0.01375 Eigenvalues --- 0.01616 0.01683 0.01928 0.02103 0.02162 Eigenvalues --- 0.02287 0.02613 0.03139 0.03257 0.03613 Eigenvalues --- 0.04033 0.06468 0.08967 0.09335 0.10105 Eigenvalues --- 0.11068 0.11277 0.11453 0.11847 0.13589 Eigenvalues --- 0.14743 0.16866 0.17511 0.26732 0.34770 Eigenvalues --- 0.36040 0.36343 0.37054 0.38028 0.38329 Eigenvalues --- 0.38882 0.39253 0.39427 0.39825 0.43821 Eigenvalues --- 0.45689 0.501261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00431 0.13418 -0.13735 -0.02839 0.08188 R6 R7 R8 R9 R10 1 -0.04730 -0.14371 0.03931 0.03183 0.00009 R11 R12 R13 R14 R15 1 0.00397 -0.12865 -0.36725 -0.17939 -0.09621 R16 R17 R18 R19 R20 1 -0.15591 0.05739 -0.09231 -0.00003 -0.01253 R21 R22 R23 R24 R25 1 0.11618 0.36891 0.11955 0.17317 0.14213 R26 R27 R28 R29 R30 1 -0.01142 0.18261 -0.00078 -0.13437 0.13346 R31 R32 R33 R34 A1 1 0.00185 -0.01203 0.00235 0.00475 -0.02359 A2 A3 A4 A5 A6 1 0.02124 -0.00176 -0.05140 -0.08820 -0.01858 A7 A8 A9 A10 A11 1 0.04761 0.07203 0.03272 0.02610 -0.02106 A12 A13 A14 A15 A16 1 -0.00987 0.04799 0.07975 0.02578 -0.04458 A17 A18 D1 D2 D3 1 -0.08713 -0.02164 0.21762 -0.07842 0.20897 D4 D5 D6 D7 D8 1 -0.08707 0.16655 -0.12277 0.18412 -0.10520 D9 D10 D11 D12 D13 1 0.18447 -0.10493 0.20369 -0.08571 0.19078 D14 D15 D16 1 -0.09732 0.18095 -0.10715 RFO step: Lambda0=9.070699814D-07 Lambda=-1.56316817D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085124 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03355 -0.00016 0.00000 -0.00047 -0.00047 2.03308 R2 2.62547 -0.00022 0.00000 0.00023 0.00023 2.62570 R3 2.62616 -0.00018 0.00000 -0.00089 -0.00089 2.62527 R4 5.44061 0.00002 0.00000 -0.00005 -0.00005 5.44055 R5 5.05717 0.00001 0.00000 0.00080 0.00080 5.05797 R6 5.24738 0.00002 0.00000 -0.00063 -0.00063 5.24675 R7 5.05905 -0.00002 0.00000 -0.00138 -0.00138 5.05767 R8 5.24855 -0.00005 0.00000 -0.00147 -0.00148 5.24708 R9 6.04351 -0.00005 0.00000 0.00196 0.00196 6.04547 R10 2.03300 0.00009 0.00000 0.00023 0.00023 2.03323 R11 2.03014 -0.00002 0.00000 -0.00009 -0.00009 2.03005 R12 5.05958 -0.00006 0.00000 -0.00182 -0.00182 5.05775 R13 3.81919 0.00009 0.00000 -0.00279 -0.00279 3.81640 R14 4.64430 0.00007 0.00000 -0.00223 -0.00223 4.64207 R15 4.52156 0.00001 0.00000 -0.00195 -0.00195 4.51961 R16 4.64472 0.00005 0.00000 -0.00250 -0.00250 4.64222 R17 5.24885 -0.00007 0.00000 -0.00150 -0.00151 5.24734 R18 4.52135 0.00002 0.00000 -0.00152 -0.00152 4.51983 R19 2.03305 0.00009 0.00000 0.00029 0.00029 2.03335 R20 2.03036 -0.00006 0.00000 -0.00029 -0.00029 2.03006 R21 5.05688 0.00001 0.00000 0.00116 0.00116 5.05804 R22 3.81640 -0.00002 0.00000 0.00144 0.00144 3.81784 R23 4.64018 0.00010 0.00000 0.00242 0.00242 4.64260 R24 4.52215 -0.00013 0.00000 -0.00161 -0.00161 4.52054 R25 4.64082 0.00005 0.00000 0.00179 0.00179 4.64261 R26 5.24743 -0.00001 0.00000 -0.00035 -0.00035 5.24708 R27 4.52215 -0.00011 0.00000 -0.00127 -0.00127 4.52088 R28 2.03309 -0.00001 0.00000 -0.00001 -0.00001 2.03308 R29 2.62586 -0.00003 0.00000 -0.00058 -0.00058 2.62528 R30 2.62544 -0.00019 0.00000 0.00026 0.00026 2.62571 R31 2.03302 0.00006 0.00000 0.00027 0.00027 2.03330 R32 2.03029 -0.00003 0.00000 -0.00024 -0.00024 2.03006 R33 2.03309 0.00005 0.00000 0.00015 0.00015 2.03323 R34 2.03002 0.00002 0.00000 0.00003 0.00003 2.03006 A1 2.06254 0.00004 0.00000 0.00032 0.00032 2.06286 A2 2.06307 -0.00004 0.00000 -0.00013 -0.00013 2.06293 A3 2.10291 -0.00001 0.00000 -0.00005 -0.00005 2.10286 A4 2.07769 -0.00006 0.00000 -0.00056 -0.00056 2.07713 A5 2.07454 0.00005 0.00000 -0.00016 -0.00016 2.07437 A6 1.98613 0.00003 0.00000 0.00019 0.00019 1.98632 A7 2.07681 0.00002 0.00000 0.00049 0.00049 2.07730 A8 2.07457 -0.00005 0.00000 0.00006 0.00006 2.07463 A9 1.98644 0.00000 0.00000 0.00005 0.00005 1.98649 A10 2.06276 -0.00001 0.00000 0.00017 0.00017 2.06293 A11 2.06291 -0.00001 0.00000 0.00001 0.00001 2.06292 A12 2.10267 0.00001 0.00000 0.00017 0.00017 2.10283 A13 2.07715 0.00000 0.00000 0.00022 0.00022 2.07737 A14 2.07425 0.00000 0.00000 0.00052 0.00052 2.07477 A15 1.98665 -0.00002 0.00000 -0.00028 -0.00028 1.98637 A16 2.07765 -0.00004 0.00000 -0.00045 -0.00045 2.07720 A17 2.07444 0.00005 0.00000 0.00000 0.00000 2.07444 A18 1.98616 0.00003 0.00000 0.00011 0.00011 1.98627 D1 0.31645 -0.00008 0.00000 0.00001 0.00001 0.31647 D2 2.87184 -0.00001 0.00000 -0.00090 -0.00090 2.87094 D3 3.10272 -0.00009 0.00000 0.00041 0.00041 3.10314 D4 -0.62508 -0.00003 0.00000 -0.00050 -0.00050 -0.62557 D5 -0.31675 -0.00001 0.00000 0.00109 0.00109 -0.31566 D6 -2.87127 0.00005 0.00000 -0.00003 -0.00003 -2.87130 D7 -3.10291 -0.00001 0.00000 0.00060 0.00060 -3.10232 D8 0.62575 0.00005 0.00000 -0.00052 -0.00052 0.62523 D9 -0.31702 0.00000 0.00000 0.00149 0.00149 -0.31553 D10 -2.87200 0.00003 0.00000 0.00072 0.00072 -2.87128 D11 -3.10270 0.00002 0.00000 0.00038 0.00038 -3.10232 D12 0.62550 0.00005 0.00000 -0.00038 -0.00038 0.62512 D13 0.31720 -0.00008 0.00000 -0.00096 -0.00096 0.31624 D14 2.87242 0.00000 0.00000 -0.00155 -0.00155 2.87087 D15 3.10286 -0.00010 0.00000 0.00018 0.00018 3.10304 D16 -0.62511 -0.00002 0.00000 -0.00041 -0.00041 -0.62552 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002229 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-3.281158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263900 0.650427 -0.189460 2 1 0 -0.178563 -0.411078 -0.342431 3 6 0 0.904712 1.396189 -0.095751 4 1 0 1.823952 0.973987 -0.462346 5 1 0 0.847575 2.464201 -0.196306 6 6 0 -1.459165 1.146897 0.315340 7 1 0 -2.342338 0.534490 0.263006 8 1 0 -1.656492 2.200160 0.239561 9 6 0 0.057883 1.869869 2.398619 10 1 0 -0.027603 2.931332 2.551809 11 6 0 -1.110377 1.123931 2.305188 12 1 0 -2.029918 1.545965 2.671319 13 1 0 -1.053296 0.055858 2.405164 14 6 0 1.253324 1.373638 1.893359 15 1 0 2.136409 1.986028 1.946136 16 1 0 1.450857 0.320433 1.969338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389459 2.121450 0.000000 4 H 2.130324 2.437796 1.075940 0.000000 5 H 2.127251 3.056393 1.074256 1.801341 0.000000 6 C 1.389232 2.121295 2.412273 3.378395 2.705202 7 H 2.130276 2.437740 3.378545 4.251737 3.756367 8 H 2.127215 3.056395 2.705286 3.756283 2.555396 9 C 2.879016 3.573790 2.676448 3.479472 2.776775 10 H 3.573922 4.423926 3.199289 4.042844 2.921692 11 C 2.676564 3.199127 3.146302 4.036337 3.447806 12 H 3.479205 4.042304 4.036232 4.999933 4.164900 13 H 2.776461 2.921039 3.447443 4.164629 4.022571 14 C 2.676403 3.199104 2.019554 2.456559 2.391790 15 H 3.479379 4.042617 2.456479 2.631092 2.545545 16 H 2.776634 2.921368 2.391677 2.545471 3.106398 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074264 1.801497 0.000000 9 C 2.676597 3.479244 2.776635 0.000000 10 H 3.199277 4.042459 2.921367 1.075862 0.000000 11 C 2.020316 2.456761 2.392347 1.389238 2.121301 12 H 2.456756 2.630715 2.545754 2.130303 2.437784 13 H 2.392167 2.545498 3.106721 2.127298 3.056452 14 C 3.146292 4.036212 3.447494 1.389465 2.121495 15 H 4.036309 4.999907 4.164655 2.130377 2.437906 16 H 3.447751 4.164819 4.022576 2.127302 3.056454 11 12 13 14 15 11 C 0.000000 12 H 1.075975 0.000000 13 H 1.074260 1.801402 0.000000 14 C 2.412268 3.378550 2.705362 0.000000 15 H 3.378424 4.251803 3.756393 1.075940 0.000000 16 H 2.705240 3.756395 2.555529 1.074259 1.801313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.412445 -0.000221 -0.277710 2 1 0 -1.804075 -0.000339 -1.279760 3 6 0 -0.976732 1.206097 0.256653 4 1 0 -1.300768 2.125692 -0.198313 5 1 0 -0.822902 1.277741 1.317421 6 6 0 -0.976817 -1.206176 0.256956 7 1 0 -1.300170 -2.126045 -0.198081 8 1 0 -0.822603 -1.277654 1.317687 9 6 0 1.412487 0.000045 0.277707 10 1 0 1.804297 -0.000025 1.279687 11 6 0 0.977048 -1.205994 -0.256938 12 1 0 1.300555 -2.125823 0.198012 13 1 0 0.822640 -1.277602 -1.317629 14 6 0 0.976500 1.206274 -0.256651 15 1 0 1.300261 2.125981 0.198283 16 1 0 0.822522 1.277927 -1.317401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908204 4.0346976 2.4721169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7700114056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess 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) (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) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322446 A.U. after 10 cycles Convg = 0.3585D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027158 0.000019462 0.000038482 2 1 -0.000003745 0.000010670 -0.000006713 3 6 -0.000053920 0.000042074 0.000063575 4 1 0.000029803 -0.000034834 -0.000010572 5 1 0.000006686 0.000002552 -0.000010384 6 6 0.000020788 -0.000027665 -0.000153826 7 1 0.000013530 -0.000006654 -0.000015817 8 1 0.000000285 -0.000017067 0.000028612 9 6 -0.000033314 -0.000043926 -0.000020419 10 1 0.000003873 -0.000013141 0.000000576 11 6 0.000064258 0.000029244 0.000118755 12 1 0.000005170 0.000028608 0.000018078 13 1 0.000005979 0.000015304 -0.000016155 14 6 -0.000055071 -0.000052803 -0.000063634 15 1 0.000019754 0.000045559 0.000012280 16 1 0.000003082 0.000002616 0.000017162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153826 RMS 0.000040193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077093 RMS 0.000021776 Search for a saddle point. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.05134 0.00862 0.01086 0.01353 0.01395 Eigenvalues --- 0.01603 0.01682 0.01872 0.02104 0.02197 Eigenvalues --- 0.02299 0.02619 0.03162 0.03255 0.03434 Eigenvalues --- 0.04041 0.06374 0.08968 0.09333 0.10119 Eigenvalues --- 0.11069 0.11281 0.11453 0.11805 0.13552 Eigenvalues --- 0.14745 0.16865 0.17503 0.26728 0.34733 Eigenvalues --- 0.36040 0.36322 0.37047 0.37878 0.38326 Eigenvalues --- 0.38853 0.39251 0.39419 0.39824 0.43827 Eigenvalues --- 0.45688 0.498591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00621 0.13462 -0.14460 -0.04100 0.09115 R6 R7 R8 R9 R10 1 -0.04077 -0.15199 0.03872 0.06244 0.00792 R11 R12 R13 R14 R15 1 0.00364 -0.14298 -0.37061 -0.18313 -0.09382 R16 R17 R18 R19 R20 1 -0.17155 0.05003 -0.09367 -0.00477 -0.01533 R21 R22 R23 R24 R25 1 0.12498 0.37384 0.15700 0.14382 0.17105 R26 R27 R28 R29 R30 1 -0.01023 0.14234 -0.00245 -0.14337 0.13200 R31 R32 R33 R34 A1 1 0.00015 -0.01634 0.00874 0.00340 -0.02555 A2 A3 A4 A5 A6 1 0.01578 0.00811 -0.06381 -0.07329 -0.01398 A7 A8 A9 A10 A11 1 0.04169 0.08180 0.03035 0.02306 -0.02705 A12 A13 A14 A15 A16 1 0.00256 0.03688 0.08083 0.03133 -0.06238 A17 A18 D1 D2 D3 1 -0.07577 -0.01206 0.19548 -0.08536 0.19336 D4 D5 D6 D7 D8 1 -0.08748 0.17021 -0.12176 0.18053 -0.11143 D9 D10 D11 D12 D13 1 0.18564 -0.09797 0.19552 -0.08809 0.17085 D14 D15 D16 1 -0.10787 0.17093 -0.10780 RFO step: Lambda0=1.473466710D-07 Lambda=-2.33698371D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040540 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 0.00002 0.00002 2.03310 R2 2.62570 -0.00001 0.00000 -0.00021 -0.00021 2.62549 R3 2.62527 -0.00006 0.00000 0.00017 0.00017 2.62544 R4 5.44055 -0.00002 0.00000 -0.00023 -0.00023 5.44032 R5 5.05797 0.00001 0.00000 0.00035 0.00035 5.05832 R6 5.24675 0.00000 0.00000 0.00073 0.00073 5.24749 R7 5.05767 -0.00002 0.00000 0.00041 0.00041 5.05808 R8 5.24708 0.00001 0.00000 0.00057 0.00057 5.24765 R9 6.04547 0.00001 0.00000 0.00107 0.00107 6.04654 R10 2.03323 0.00004 0.00000 0.00009 0.00009 2.03332 R11 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R12 5.05775 -0.00003 0.00000 0.00013 0.00013 5.05788 R13 3.81640 -0.00002 0.00000 0.00109 0.00109 3.81749 R14 4.64207 0.00001 0.00000 0.00061 0.00061 4.64269 R15 4.51961 0.00001 0.00000 0.00093 0.00093 4.52054 R16 4.64222 0.00000 0.00000 0.00023 0.00023 4.64245 R17 5.24734 0.00000 0.00000 -0.00006 -0.00006 5.24728 R18 4.51983 0.00000 0.00000 0.00053 0.00053 4.52036 R19 2.03335 -0.00003 0.00000 -0.00007 -0.00007 2.03328 R20 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03005 R21 5.05804 0.00001 0.00000 0.00007 0.00007 5.05810 R22 3.81784 0.00005 0.00000 -0.00011 -0.00011 3.81773 R23 4.64260 0.00004 0.00000 0.00090 0.00090 4.64350 R24 4.52054 -0.00001 0.00000 -0.00026 -0.00026 4.52028 R25 4.64261 0.00004 0.00000 0.00078 0.00078 4.64338 R26 5.24708 0.00000 0.00000 -0.00006 -0.00006 5.24702 R27 4.52088 -0.00002 0.00000 -0.00088 -0.00088 4.52000 R28 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R29 2.62528 -0.00008 0.00000 0.00012 0.00012 2.62540 R30 2.62571 -0.00002 0.00000 -0.00024 -0.00024 2.62547 R31 2.03330 -0.00001 0.00000 -0.00004 -0.00004 2.03326 R32 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R33 2.03323 0.00004 0.00000 0.00006 0.00007 2.03330 R34 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03004 A1 2.06286 0.00000 0.00000 -0.00005 -0.00005 2.06281 A2 2.06293 -0.00001 0.00000 -0.00009 -0.00009 2.06285 A3 2.10286 0.00001 0.00000 0.00028 0.00028 2.10314 A4 2.07713 -0.00003 0.00000 -0.00010 -0.00010 2.07703 A5 2.07437 0.00002 0.00000 0.00052 0.00052 2.07489 A6 1.98632 0.00001 0.00000 0.00012 0.00012 1.98644 A7 2.07730 -0.00001 0.00000 -0.00018 -0.00018 2.07712 A8 2.07463 0.00002 0.00000 0.00012 0.00012 2.07476 A9 1.98649 0.00000 0.00000 -0.00010 -0.00010 1.98639 A10 2.06293 0.00000 0.00000 -0.00014 -0.00014 2.06280 A11 2.06292 -0.00001 0.00000 -0.00012 -0.00012 2.06280 A12 2.10283 0.00001 0.00000 0.00037 0.00037 2.10320 A13 2.07737 -0.00002 0.00000 -0.00029 -0.00029 2.07708 A14 2.07477 0.00001 0.00000 -0.00010 -0.00010 2.07467 A15 1.98637 0.00002 0.00000 0.00007 0.00007 1.98644 A16 2.07720 -0.00004 0.00000 -0.00025 -0.00025 2.07695 A17 2.07444 0.00001 0.00000 0.00041 0.00041 2.07485 A18 1.98627 0.00002 0.00000 0.00020 0.00020 1.98647 D1 0.31647 0.00000 0.00000 -0.00119 -0.00119 0.31527 D2 2.87094 0.00000 0.00000 -0.00017 -0.00017 2.87077 D3 3.10314 -0.00001 0.00000 -0.00075 -0.00075 3.10239 D4 -0.62557 -0.00001 0.00000 0.00027 0.00027 -0.62530 D5 -0.31566 0.00002 0.00000 -0.00006 -0.00006 -0.31572 D6 -2.87130 -0.00001 0.00000 0.00027 0.00027 -2.87103 D7 -3.10232 0.00002 0.00000 -0.00052 -0.00052 -3.10283 D8 0.62523 0.00000 0.00000 -0.00019 -0.00019 0.62504 D9 -0.31553 0.00001 0.00000 -0.00037 -0.00037 -0.31590 D10 -2.87128 -0.00001 0.00000 0.00020 0.00020 -2.87108 D11 -3.10232 0.00002 0.00000 -0.00066 -0.00066 -3.10299 D12 0.62512 0.00000 0.00000 -0.00010 -0.00010 0.62501 D13 0.31624 0.00000 0.00000 -0.00070 -0.00070 0.31554 D14 2.87087 -0.00001 0.00000 0.00001 0.00001 2.87088 D15 3.10304 -0.00001 0.00000 -0.00041 -0.00041 3.10263 D16 -0.62552 -0.00001 0.00000 0.00031 0.00031 -0.62521 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001085 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-4.316535D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6766 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7765 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6764 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7766 -DE/DX = 0.0 ! ! R9 R(2,11) 3.1991 -DE/DX = 0.0 ! ! R10 R(3,4) 1.0759 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R12 R(3,9) 2.6764 -DE/DX = 0.0 ! ! R13 R(3,14) 2.0196 -DE/DX = 0.0 ! ! R14 R(3,15) 2.4565 -DE/DX = 0.0 ! ! R15 R(3,16) 2.3917 -DE/DX = 0.0 ! ! R16 R(4,14) 2.4566 -DE/DX = 0.0 ! ! R17 R(5,9) 2.7768 -DE/DX = 0.0 ! ! R18 R(5,14) 2.3918 -DE/DX = 0.0 ! ! R19 R(6,7) 1.076 -DE/DX = 0.0 ! ! R20 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R21 R(6,9) 2.6766 -DE/DX = 0.0 ! ! R22 R(6,11) 2.0203 -DE/DX = 0.0001 ! ! R23 R(6,12) 2.4568 -DE/DX = 0.0 ! ! R24 R(6,13) 2.3922 -DE/DX = 0.0 ! ! R25 R(7,11) 2.4568 -DE/DX = 0.0 ! ! R26 R(8,9) 2.7766 -DE/DX = 0.0 ! ! R27 R(8,11) 2.3923 -DE/DX = 0.0 ! ! R28 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R29 R(9,11) 1.3892 -DE/DX = -0.0001 ! ! R30 R(9,14) 1.3895 -DE/DX = 0.0 ! ! R31 R(11,12) 1.076 -DE/DX = 0.0 ! ! R32 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,15) 1.0759 -DE/DX = 0.0 ! ! R34 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.193 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1974 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4848 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0106 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8528 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8079 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0204 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8678 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8176 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1974 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1966 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4835 -DE/DX = 0.0 ! ! A13 A(9,11,12) 119.0244 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8754 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8108 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.015 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8568 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8049 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1322 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4928 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7967 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8428 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.086 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.5132 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7496 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8232 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.0785 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.5121 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.75 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.8165 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 18.1193 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 164.4888 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 177.7909 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) -35.8396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263900 0.650427 -0.189460 2 1 0 -0.178563 -0.411078 -0.342431 3 6 0 0.904712 1.396189 -0.095751 4 1 0 1.823952 0.973987 -0.462346 5 1 0 0.847575 2.464201 -0.196306 6 6 0 -1.459165 1.146897 0.315340 7 1 0 -2.342338 0.534490 0.263006 8 1 0 -1.656492 2.200160 0.239561 9 6 0 0.057883 1.869869 2.398619 10 1 0 -0.027603 2.931332 2.551809 11 6 0 -1.110377 1.123931 2.305188 12 1 0 -2.029918 1.545965 2.671319 13 1 0 -1.053296 0.055858 2.405164 14 6 0 1.253324 1.373638 1.893359 15 1 0 2.136409 1.986028 1.946136 16 1 0 1.450857 0.320433 1.969338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389459 2.121450 0.000000 4 H 2.130324 2.437796 1.075940 0.000000 5 H 2.127251 3.056393 1.074256 1.801341 0.000000 6 C 1.389232 2.121295 2.412273 3.378395 2.705202 7 H 2.130276 2.437740 3.378545 4.251737 3.756367 8 H 2.127215 3.056395 2.705286 3.756283 2.555396 9 C 2.879016 3.573790 2.676448 3.479472 2.776775 10 H 3.573922 4.423926 3.199289 4.042844 2.921692 11 C 2.676564 3.199127 3.146302 4.036337 3.447806 12 H 3.479205 4.042304 4.036232 4.999933 4.164900 13 H 2.776461 2.921039 3.447443 4.164629 4.022571 14 C 2.676403 3.199104 2.019554 2.456559 2.391790 15 H 3.479379 4.042617 2.456479 2.631092 2.545545 16 H 2.776634 2.921368 2.391677 2.545471 3.106398 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074264 1.801497 0.000000 9 C 2.676597 3.479244 2.776635 0.000000 10 H 3.199277 4.042459 2.921367 1.075862 0.000000 11 C 2.020316 2.456761 2.392347 1.389238 2.121301 12 H 2.456756 2.630715 2.545754 2.130303 2.437784 13 H 2.392167 2.545498 3.106721 2.127298 3.056452 14 C 3.146292 4.036212 3.447494 1.389465 2.121495 15 H 4.036309 4.999907 4.164655 2.130377 2.437906 16 H 3.447751 4.164819 4.022576 2.127302 3.056454 11 12 13 14 15 11 C 0.000000 12 H 1.075975 0.000000 13 H 1.074260 1.801402 0.000000 14 C 2.412268 3.378550 2.705362 0.000000 15 H 3.378424 4.251803 3.756393 1.075940 0.000000 16 H 2.705240 3.756395 2.555529 1.074259 1.801313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.412445 -0.000221 -0.277710 2 1 0 -1.804075 -0.000339 -1.279760 3 6 0 -0.976732 1.206097 0.256653 4 1 0 -1.300768 2.125692 -0.198313 5 1 0 -0.822902 1.277741 1.317421 6 6 0 -0.976817 -1.206176 0.256956 7 1 0 -1.300170 -2.126045 -0.198081 8 1 0 -0.822603 -1.277654 1.317687 9 6 0 1.412487 0.000045 0.277707 10 1 0 1.804297 -0.000025 1.279687 11 6 0 0.977048 -1.205994 -0.256938 12 1 0 1.300555 -2.125823 0.198012 13 1 0 0.822640 -1.277602 -1.317629 14 6 0 0.976500 1.206274 -0.256651 15 1 0 1.300261 2.125981 0.198283 16 1 0 0.822522 1.277927 -1.317401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908204 4.0346976 2.4721169 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10057 -1.03221 -0.95526 -0.87198 Alpha occ. eigenvalues -- -0.76463 -0.74767 -0.65471 -0.63081 -0.60681 Alpha occ. eigenvalues -- -0.57217 -0.52888 -0.50794 -0.50757 -0.50295 Alpha occ. eigenvalues -- -0.47901 -0.33722 -0.28098 Alpha virt. eigenvalues -- 0.14405 0.20694 0.28005 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33094 0.34112 0.37760 0.38018 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41865 0.53026 0.53979 Alpha virt. eigenvalues -- 0.57308 0.57345 0.88001 0.88848 0.89368 Alpha virt. eigenvalues -- 0.93608 0.97947 0.98261 1.06958 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12123 1.14706 1.20026 Alpha virt. eigenvalues -- 1.26123 1.28938 1.29569 1.31545 1.33179 Alpha virt. eigenvalues -- 1.34289 1.38375 1.40630 1.41960 1.43380 Alpha virt. eigenvalues -- 1.45982 1.48864 1.61257 1.62734 1.67676 Alpha virt. eigenvalues -- 1.77711 1.95870 2.00067 2.28237 2.30841 Alpha virt. eigenvalues -- 2.75457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303830 0.407678 0.438226 -0.044443 -0.049736 0.438682 2 H 0.407678 0.468750 -0.042370 -0.002376 0.002275 -0.042376 3 C 0.438226 -0.042370 5.373416 0.387633 0.397060 -0.112907 4 H -0.044443 -0.002376 0.387633 0.471746 -0.024081 0.003386 5 H -0.049736 0.002275 0.397060 -0.024081 0.474478 0.000555 6 C 0.438682 -0.042376 -0.112907 0.003386 0.000555 5.373383 7 H -0.044460 -0.002376 0.003386 -0.000062 -0.000042 0.387632 8 H -0.049740 0.002275 0.000550 -0.000042 0.001858 0.397095 9 C -0.052681 0.000010 -0.055896 0.001085 -0.006390 -0.055845 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000215 11 C -0.055848 0.000216 -0.018452 0.000187 0.000461 0.092957 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010547 13 H -0.006402 0.000399 0.000461 -0.000011 -0.000005 -0.021011 14 C -0.055903 0.000217 0.093626 -0.010588 -0.021054 -0.018454 15 H 0.001086 -0.000016 -0.010589 -0.000292 -0.000564 0.000187 16 H -0.006394 0.000399 -0.021061 -0.000564 0.000962 0.000461 7 8 9 10 11 12 1 C -0.044460 -0.049740 -0.052681 0.000010 -0.055848 0.001084 2 H -0.002376 0.002275 0.000010 0.000004 0.000216 -0.000016 3 C 0.003386 0.000550 -0.055896 0.000217 -0.018452 0.000187 4 H -0.000062 -0.000042 0.001085 -0.000016 0.000187 0.000000 5 H -0.000042 0.001858 -0.006390 0.000398 0.000461 -0.000011 6 C 0.387632 0.397095 -0.055845 0.000215 0.092957 -0.010547 7 H 0.471721 -0.024079 0.001084 -0.000016 -0.010550 -0.000294 8 H -0.024079 0.474396 -0.006398 0.000398 -0.020999 -0.000563 9 C 0.001084 -0.006398 5.303793 0.407678 0.438696 -0.044453 10 H -0.000016 0.000398 0.407678 0.468723 -0.042372 -0.002376 11 C -0.010550 -0.020999 0.438696 -0.042372 5.373338 0.387631 12 H -0.000294 -0.000563 -0.044453 -0.002376 0.387631 0.471715 13 H -0.000563 0.000959 -0.049725 0.002274 0.397095 -0.024088 14 C 0.000187 0.000461 0.438237 -0.042359 -0.112906 0.003385 15 H 0.000000 -0.000011 -0.044436 -0.002375 0.003386 -0.000062 16 H -0.000011 -0.000005 -0.049729 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006402 -0.055903 0.001086 -0.006394 2 H 0.000399 0.000217 -0.000016 0.000399 3 C 0.000461 0.093626 -0.010589 -0.021061 4 H -0.000011 -0.010588 -0.000292 -0.000564 5 H -0.000005 -0.021054 -0.000564 0.000962 6 C -0.021011 -0.018454 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049725 0.438237 -0.044436 -0.049729 10 H 0.002274 -0.042359 -0.002375 0.002274 11 C 0.397095 -0.112906 0.003386 0.000555 12 H -0.024088 0.003385 -0.000062 -0.000042 13 H 0.474400 0.000552 -0.000042 0.001857 14 C 0.000552 5.373381 0.387630 0.397063 15 H -0.000042 0.387630 0.471741 -0.024084 16 H 0.001857 0.397063 -0.024084 0.474476 Mulliken atomic charges: 1 1 C -0.224989 2 H 0.207309 3 C -0.433486 4 H 0.218438 5 H 0.223836 6 C -0.433414 7 H 0.218444 8 H 0.223846 9 C -0.225028 10 H 0.207323 11 C -0.433395 12 H 0.218450 13 H 0.223853 14 C -0.433473 15 H 0.218443 16 H 0.223843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017680 2 H 0.000000 3 C 0.008788 4 H 0.000000 5 H 0.000000 6 C 0.008876 7 H 0.000000 8 H 0.000000 9 C -0.017705 10 H 0.000000 11 C 0.008908 12 H 0.000000 13 H 0.000000 14 C 0.008813 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3784 YY= -35.6406 ZZ= -36.8775 XY= -0.0010 XZ= 2.0248 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4129 YY= 3.3249 ZZ= 2.0880 XY= -0.0010 XZ= 2.0248 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0076 ZZZ= 0.0002 XYY= -0.0002 XXY= 0.0047 XXZ= 0.0015 XZZ= -0.0007 YZZ= -0.0018 YYZ= -0.0009 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5572 YYYY= -308.1787 ZZZZ= -86.5056 XXXY= -0.0072 XXXZ= 13.2302 YYYX= -0.0027 YYYZ= 0.0023 ZZZX= 2.6556 ZZZY= 0.0002 XXYY= -111.4674 XXZZ= -73.4503 YYZZ= -68.8315 XXYZ= 0.0003 YYXZ= 4.0215 ZZXY= -0.0001 N-N= 2.317700114056D+02 E-N=-1.001880563634D+03 KE= 2.312266568046D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||opt freq chair ts part b|| 0,1|C,-0.2638995661,0.6504274428,-0.1894601643|H,-0.1785626016,-0.4110 781669,-0.3424306925|C,0.9047124265,1.396188715,-0.0957513343|H,1.8239 521115,0.9739870244,-0.4623463939|H,0.847574588,2.4642009731,-0.196306 1353|C,-1.4591653174,1.1468971062,0.3153399786|H,-2.3423381306,0.53448 98608,0.2630058514|H,-1.656491796,2.2001596954,0.2395608278|C,0.057882 7265,1.8698688027,2.3986189283|H,-0.0276029394,2.9313316056,2.55180933 62|C,-1.1103765911,1.1239307368,2.3051876433|H,-2.0299182166,1.5459653 61,2.6713187614|H,-1.0532959075,0.0558576327,2.4051644045|C,1.25332389 94,1.3736378321,1.8933586325|H,2.136409236,1.9860282861,1.9461356457|H ,1.4508571583,0.3204326424,1.9693380505||Version=IA32W-G03RevE.01|Stat e=1-A|HF=-231.6193224|RMSD=3.585e-009|RMSF=4.019e-005|Thermal=0.|Dipol e=-0.0003119,-0.0000493,0.0000253|PG=C01 [X(C6H10)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 14:17:48 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------------ opt freq chair ts part b ------------------------ Redundant internal coordinates taken from checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\Chair and boat transition states\optfreq_chairts_partb.chk Charge = 0 Multiplicity = 1 C,0,-0.2638995661,0.6504274428,-0.1894601643 H,0,-0.1785626016,-0.4110781669,-0.3424306925 C,0,0.9047124265,1.396188715,-0.0957513343 H,0,1.8239521115,0.9739870244,-0.4623463939 H,0,0.847574588,2.4642009731,-0.1963061353 C,0,-1.4591653174,1.1468971062,0.3153399786 H,0,-2.3423381306,0.5344898608,0.2630058514 H,0,-1.656491796,2.2001596954,0.2395608278 C,0,0.0578827265,1.8698688027,2.3986189283 H,0,-0.0276029394,2.9313316056,2.5518093362 C,0,-1.1103765911,1.1239307368,2.3051876433 H,0,-2.0299182166,1.545965361,2.6713187614 H,0,-1.0532959075,0.0558576327,2.4051644045 C,0,1.2533238994,1.3736378321,1.8933586325 H,0,2.136409236,1.9860282861,1.9461356457 H,0,1.4508571583,0.3204326424,1.9693380505 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3895 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.879 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6766 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7765 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6764 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.7766 calculate D2E/DX2 analytically ! ! R9 R(2,11) 3.1991 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.6764 calculate D2E/DX2 analytically ! ! R13 R(3,14) 2.0196 calculate D2E/DX2 analytically ! ! R14 R(3,15) 2.4565 calculate D2E/DX2 analytically ! ! R15 R(3,16) 2.3917 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.4566 calculate D2E/DX2 analytically ! ! R17 R(5,9) 2.7768 calculate D2E/DX2 analytically ! ! R18 R(5,14) 2.3918 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R20 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R21 R(6,9) 2.6766 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.0203 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.4568 calculate D2E/DX2 analytically ! ! R24 R(6,13) 2.3922 calculate D2E/DX2 analytically ! ! R25 R(7,11) 2.4568 calculate D2E/DX2 analytically ! ! R26 R(8,9) 2.7766 calculate D2E/DX2 analytically ! ! R27 R(8,11) 2.3923 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R30 R(9,14) 1.3895 calculate D2E/DX2 analytically ! ! R31 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R32 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R33 R(14,15) 1.0759 calculate D2E/DX2 analytically ! ! R34 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.193 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1974 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4848 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0106 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8528 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8079 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0204 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8678 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8176 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1974 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1966 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.4835 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.0244 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.8754 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8108 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 119.015 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 118.8568 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8049 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.1322 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4928 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7967 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.8428 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -18.086 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -164.5132 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -177.7496 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 35.8232 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -18.0785 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) -164.5121 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) -177.75 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 35.8165 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 18.1193 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 164.4888 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 177.7909 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) -35.8396 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263900 0.650427 -0.189460 2 1 0 -0.178563 -0.411078 -0.342431 3 6 0 0.904712 1.396189 -0.095751 4 1 0 1.823952 0.973987 -0.462346 5 1 0 0.847575 2.464201 -0.196306 6 6 0 -1.459165 1.146897 0.315340 7 1 0 -2.342338 0.534490 0.263006 8 1 0 -1.656492 2.200160 0.239561 9 6 0 0.057883 1.869869 2.398619 10 1 0 -0.027603 2.931332 2.551809 11 6 0 -1.110377 1.123931 2.305188 12 1 0 -2.029918 1.545965 2.671319 13 1 0 -1.053296 0.055858 2.405164 14 6 0 1.253324 1.373638 1.893359 15 1 0 2.136409 1.986028 1.946136 16 1 0 1.450857 0.320433 1.969338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389459 2.121450 0.000000 4 H 2.130324 2.437796 1.075940 0.000000 5 H 2.127251 3.056393 1.074256 1.801341 0.000000 6 C 1.389232 2.121295 2.412273 3.378395 2.705202 7 H 2.130276 2.437740 3.378545 4.251737 3.756367 8 H 2.127215 3.056395 2.705286 3.756283 2.555396 9 C 2.879016 3.573790 2.676448 3.479472 2.776775 10 H 3.573922 4.423926 3.199289 4.042844 2.921692 11 C 2.676564 3.199127 3.146302 4.036337 3.447806 12 H 3.479205 4.042304 4.036232 4.999933 4.164900 13 H 2.776461 2.921039 3.447443 4.164629 4.022571 14 C 2.676403 3.199104 2.019554 2.456559 2.391790 15 H 3.479379 4.042617 2.456479 2.631092 2.545545 16 H 2.776634 2.921368 2.391677 2.545471 3.106398 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074264 1.801497 0.000000 9 C 2.676597 3.479244 2.776635 0.000000 10 H 3.199277 4.042459 2.921367 1.075862 0.000000 11 C 2.020316 2.456761 2.392347 1.389238 2.121301 12 H 2.456756 2.630715 2.545754 2.130303 2.437784 13 H 2.392167 2.545498 3.106721 2.127298 3.056452 14 C 3.146292 4.036212 3.447494 1.389465 2.121495 15 H 4.036309 4.999907 4.164655 2.130377 2.437906 16 H 3.447751 4.164819 4.022576 2.127302 3.056454 11 12 13 14 15 11 C 0.000000 12 H 1.075975 0.000000 13 H 1.074260 1.801402 0.000000 14 C 2.412268 3.378550 2.705362 0.000000 15 H 3.378424 4.251803 3.756393 1.075940 0.000000 16 H 2.705240 3.756395 2.555529 1.074259 1.801313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.412445 -0.000221 -0.277710 2 1 0 -1.804075 -0.000339 -1.279760 3 6 0 -0.976732 1.206097 0.256653 4 1 0 -1.300768 2.125692 -0.198313 5 1 0 -0.822902 1.277741 1.317421 6 6 0 -0.976817 -1.206176 0.256956 7 1 0 -1.300170 -2.126045 -0.198081 8 1 0 -0.822603 -1.277654 1.317687 9 6 0 1.412487 0.000045 0.277707 10 1 0 1.804297 -0.000025 1.279687 11 6 0 0.977048 -1.205994 -0.256938 12 1 0 1.300555 -2.125823 0.198012 13 1 0 0.822640 -1.277602 -1.317629 14 6 0 0.976500 1.206274 -0.256651 15 1 0 1.300261 2.125981 0.198283 16 1 0 0.822522 1.277927 -1.317401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908204 4.0346976 2.4721169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7700114056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\Chair and boat transition states\op tfreq_chairts_partb.chk Initial guess 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) (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) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322445 A.U. after 1 cycles Convg = 0.1063D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 7.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10057 -1.03221 -0.95526 -0.87198 Alpha occ. eigenvalues -- -0.76463 -0.74767 -0.65471 -0.63081 -0.60681 Alpha occ. eigenvalues -- -0.57217 -0.52888 -0.50794 -0.50757 -0.50295 Alpha occ. eigenvalues -- -0.47901 -0.33722 -0.28098 Alpha virt. eigenvalues -- 0.14405 0.20694 0.28005 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33094 0.34112 0.37760 0.38018 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41865 0.53026 0.53979 Alpha virt. eigenvalues -- 0.57308 0.57345 0.88001 0.88848 0.89368 Alpha virt. eigenvalues -- 0.93608 0.97947 0.98261 1.06958 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12123 1.14706 1.20026 Alpha virt. eigenvalues -- 1.26123 1.28938 1.29569 1.31545 1.33179 Alpha virt. eigenvalues -- 1.34289 1.38375 1.40630 1.41960 1.43380 Alpha virt. eigenvalues -- 1.45982 1.48864 1.61257 1.62734 1.67676 Alpha virt. eigenvalues -- 1.77711 1.95870 2.00067 2.28237 2.30841 Alpha virt. eigenvalues -- 2.75457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303830 0.407678 0.438226 -0.044443 -0.049736 0.438682 2 H 0.407678 0.468750 -0.042370 -0.002376 0.002275 -0.042376 3 C 0.438226 -0.042370 5.373416 0.387633 0.397060 -0.112907 4 H -0.044443 -0.002376 0.387633 0.471746 -0.024081 0.003386 5 H -0.049736 0.002275 0.397060 -0.024081 0.474478 0.000555 6 C 0.438682 -0.042376 -0.112907 0.003386 0.000555 5.373383 7 H -0.044460 -0.002376 0.003386 -0.000062 -0.000042 0.387632 8 H -0.049740 0.002275 0.000550 -0.000042 0.001858 0.397095 9 C -0.052681 0.000010 -0.055896 0.001085 -0.006390 -0.055845 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000215 11 C -0.055848 0.000216 -0.018452 0.000187 0.000461 0.092957 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010547 13 H -0.006402 0.000399 0.000461 -0.000011 -0.000005 -0.021011 14 C -0.055903 0.000217 0.093626 -0.010588 -0.021054 -0.018454 15 H 0.001086 -0.000016 -0.010589 -0.000292 -0.000564 0.000187 16 H -0.006394 0.000399 -0.021061 -0.000564 0.000962 0.000461 7 8 9 10 11 12 1 C -0.044460 -0.049740 -0.052681 0.000010 -0.055848 0.001084 2 H -0.002376 0.002275 0.000010 0.000004 0.000216 -0.000016 3 C 0.003386 0.000550 -0.055896 0.000217 -0.018452 0.000187 4 H -0.000062 -0.000042 0.001085 -0.000016 0.000187 0.000000 5 H -0.000042 0.001858 -0.006390 0.000398 0.000461 -0.000011 6 C 0.387632 0.397095 -0.055845 0.000215 0.092957 -0.010547 7 H 0.471721 -0.024079 0.001084 -0.000016 -0.010550 -0.000294 8 H -0.024079 0.474396 -0.006398 0.000398 -0.020999 -0.000563 9 C 0.001084 -0.006398 5.303793 0.407678 0.438696 -0.044453 10 H -0.000016 0.000398 0.407678 0.468723 -0.042372 -0.002376 11 C -0.010550 -0.020999 0.438696 -0.042372 5.373338 0.387631 12 H -0.000294 -0.000563 -0.044453 -0.002376 0.387631 0.471715 13 H -0.000563 0.000959 -0.049725 0.002274 0.397095 -0.024088 14 C 0.000187 0.000461 0.438237 -0.042359 -0.112906 0.003385 15 H 0.000000 -0.000011 -0.044436 -0.002375 0.003386 -0.000062 16 H -0.000011 -0.000005 -0.049729 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006402 -0.055903 0.001086 -0.006394 2 H 0.000399 0.000217 -0.000016 0.000399 3 C 0.000461 0.093626 -0.010589 -0.021061 4 H -0.000011 -0.010588 -0.000292 -0.000564 5 H -0.000005 -0.021054 -0.000564 0.000962 6 C -0.021011 -0.018454 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049725 0.438237 -0.044436 -0.049729 10 H 0.002274 -0.042359 -0.002375 0.002274 11 C 0.397095 -0.112906 0.003386 0.000555 12 H -0.024088 0.003385 -0.000062 -0.000042 13 H 0.474400 0.000552 -0.000042 0.001857 14 C 0.000552 5.373381 0.387630 0.397063 15 H -0.000042 0.387630 0.471741 -0.024084 16 H 0.001857 0.397063 -0.024084 0.474476 Mulliken atomic charges: 1 1 C -0.224989 2 H 0.207309 3 C -0.433486 4 H 0.218438 5 H 0.223836 6 C -0.433414 7 H 0.218444 8 H 0.223846 9 C -0.225028 10 H 0.207323 11 C -0.433395 12 H 0.218450 13 H 0.223853 14 C -0.433473 15 H 0.218443 16 H 0.223843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017680 2 H 0.000000 3 C 0.008788 4 H 0.000000 5 H 0.000000 6 C 0.008876 7 H 0.000000 8 H 0.000000 9 C -0.017705 10 H 0.000000 11 C 0.008908 12 H 0.000000 13 H 0.000000 14 C 0.008813 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212640 2 H 0.027489 3 C 0.084267 4 H 0.018008 5 H -0.009782 6 C 0.084196 7 H 0.018147 8 H -0.009712 9 C -0.212636 10 H 0.027500 11 C 0.084220 12 H 0.018150 13 H -0.009710 14 C 0.084269 15 H 0.018014 16 H -0.009778 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185151 2 H 0.000000 3 C 0.092493 4 H 0.000000 5 H 0.000000 6 C 0.092631 7 H 0.000000 8 H 0.000000 9 C -0.185137 10 H 0.000000 11 C 0.092659 12 H 0.000000 13 H 0.000000 14 C 0.092505 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3784 YY= -35.6406 ZZ= -36.8775 XY= -0.0010 XZ= 2.0248 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4129 YY= 3.3249 ZZ= 2.0880 XY= -0.0010 XZ= 2.0248 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0076 ZZZ= 0.0002 XYY= -0.0002 XXY= 0.0047 XXZ= 0.0015 XZZ= -0.0007 YZZ= -0.0018 YYZ= -0.0009 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5572 YYYY= -308.1787 ZZZZ= -86.5056 XXXY= -0.0072 XXXZ= 13.2302 YYYX= -0.0027 YYYZ= 0.0023 ZZZX= 2.6556 ZZZY= 0.0002 XXYY= -111.4674 XXZZ= -73.4503 YYZZ= -68.8315 XXYZ= 0.0003 YYXZ= 4.0215 ZZXY= -0.0001 N-N= 2.317700114056D+02 E-N=-1.001880563457D+03 KE= 2.312266567417D+02 Exact polarizability: 64.164 -0.001 70.928 5.812 0.001 49.764 Approx polarizability: 63.882 -0.001 69.175 7.406 0.001 45.880 Full mass-weighted force constant matrix: Low frequencies --- -817.9404 -3.0004 0.0004 0.0011 0.0012 1.5730 Low frequencies --- 5.3334 209.6187 396.2785 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0614635 2.5580525 0.4531032 Diagonal vibrational hyperpolarizability: 0.0102808 0.1029398 0.0002649 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 -- -817.9404 209.6186 396.2785 Red. masses -- 9.8885 2.2185 6.7669 Frc consts -- 3.8979 0.0574 0.6261 IR Inten -- 5.8939 1.5764 0.0000 Raman Activ -- 0.0013 0.0000 16.8536 Depolar (P) -- 0.2711 0.7184 0.3862 Depolar (U) -- 0.4266 0.8361 0.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.24 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.3213 422.1523 497.1415 Red. masses -- 4.3748 1.9983 1.8036 Frc consts -- 0.4532 0.2098 0.2626 IR Inten -- 0.0017 6.3499 0.0000 Raman Activ -- 17.1929 0.0030 3.8728 Depolar (P) -- 0.7500 0.7499 0.5414 Depolar (U) -- 0.8571 0.8571 0.7025 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 -0.01 0.11 0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.19 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.04 -0.05 -0.06 0.00 0.09 0.06 7 1 0.16 0.14 0.04 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 -0.01 -0.11 0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.04 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.19 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1724 574.9715 876.2440 Red. masses -- 1.5772 2.6379 1.6032 Frc consts -- 0.2592 0.5138 0.7253 IR Inten -- 1.2953 0.0000 172.1936 Raman Activ -- 0.0000 36.2890 0.0082 Depolar (P) -- 0.7489 0.7496 0.7234 Depolar (U) -- 0.8564 0.8569 0.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.35 -0.03 0.11 5 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.03 -0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.7404 905.3162 909.6543 Red. masses -- 1.3914 1.1817 1.1450 Frc consts -- 0.6301 0.5707 0.5582 IR Inten -- 0.1436 30.2241 0.0010 Raman Activ -- 9.7339 0.0001 0.7426 Depolar (P) -- 0.7218 0.5854 0.7500 Depolar (U) -- 0.8384 0.7385 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.32 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.32 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.30 0.02 0.15 -0.42 -0.02 0.17 0.20 -0.11 -0.25 13 1 0.13 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 14 6 -0.01 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 -0.30 -0.02 0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.25 16 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1762 1086.9789 1097.0453 Red. masses -- 1.2975 1.9478 1.2737 Frc consts -- 0.7940 1.3559 0.9032 IR Inten -- 3.4528 0.0001 38.2771 Raman Activ -- 0.0001 36.6054 0.0001 Depolar (P) -- 0.2356 0.1282 0.3530 Depolar (U) -- 0.3814 0.2272 0.5218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4289 1135.2133 1137.5199 Red. masses -- 1.0523 1.7024 1.0262 Frc consts -- 0.7603 1.2926 0.7824 IR Inten -- 0.0003 4.3265 2.7789 Raman Activ -- 3.5716 0.0000 0.0000 Depolar (P) -- 0.7500 0.6385 0.6874 Depolar (U) -- 0.8571 0.7793 0.8148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.26 0.16 0.10 0.31 0.27 0.10 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.27 0.09 0.24 0.12 0.05 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9556 1222.1712 1247.5527 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0306 1.1307 IR Inten -- 0.0000 0.0000 0.0005 Raman Activ -- 21.0164 12.7036 7.6966 Depolar (P) -- 0.6660 0.0871 0.7500 Depolar (U) -- 0.7995 0.1603 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.34 0.06 0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.3678 1367.6640 1391.5181 Red. masses -- 1.3420 1.4596 1.8714 Frc consts -- 1.2700 1.6086 2.1350 IR Inten -- 6.2140 2.9386 0.0001 Raman Activ -- 0.0004 0.0003 23.9161 Depolar (P) -- 0.7492 0.5678 0.2112 Depolar (U) -- 0.8566 0.7244 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.6797 1414.3857 1575.0722 Red. masses -- 1.3667 1.9610 1.4010 Frc consts -- 1.6047 2.3113 2.0478 IR Inten -- 0.0015 1.1653 4.8942 Raman Activ -- 26.0735 0.0346 0.0001 Depolar (P) -- 0.7500 0.7496 0.0879 Depolar (U) -- 0.8571 0.8569 0.1616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 -0.01 0.03 -0.03 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 4 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.08 0.21 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.18 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 -0.01 0.03 0.03 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.18 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 15 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.08 -0.21 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.8787 1677.6452 1679.4360 Red. masses -- 1.2447 1.4310 1.2229 Frc consts -- 1.8912 2.3729 2.0322 IR Inten -- 0.0000 0.2006 11.5526 Raman Activ -- 18.2906 0.0146 0.0014 Depolar (P) -- 0.7500 0.7485 0.7469 Depolar (U) -- 0.8571 0.8561 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 0.01 -0.09 -0.30 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 0.11 -0.35 0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.28 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 -0.10 -0.33 -0.03 -0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 0.07 0.15 0.32 13 1 0.08 -0.26 0.01 0.10 -0.33 0.03 -0.07 0.32 -0.04 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.09 0.30 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 -0.11 -0.35 -0.03 -0.07 -0.32 -0.05 31 32 33 A A A Frequencies -- 1680.6755 1731.7626 3299.2715 Red. masses -- 1.2185 2.5118 1.0603 Frc consts -- 2.0279 4.4383 6.8002 IR Inten -- 0.0010 0.0000 17.8526 Raman Activ -- 18.7338 3.2985 3.2320 Depolar (P) -- 0.7470 0.7500 0.7456 Depolar (U) -- 0.8552 0.8571 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 -0.01 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.25 3 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 0.02 0.00 4 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.08 -0.23 0.12 5 1 0.07 -0.31 0.04 0.04 -0.32 0.06 -0.03 -0.01 -0.17 6 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 -0.01 -0.04 0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.13 0.40 0.21 8 1 0.08 0.33 0.05 -0.04 -0.32 -0.06 -0.06 0.01 -0.33 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 -0.01 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.25 11 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 -0.01 0.04 0.01 12 1 0.06 0.15 0.34 0.03 0.02 0.22 0.13 -0.39 0.20 13 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 -0.06 -0.01 -0.32 14 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 -0.02 0.00 15 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 0.08 0.23 0.12 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.03 0.01 -0.17 34 35 36 A A A Frequencies -- 3299.8103 3304.0739 3306.1330 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7936 6.8401 6.8078 IR Inten -- 1.2858 0.1372 41.8932 Raman Activ -- 45.2153 147.5348 0.4410 Depolar (P) -- 0.7499 0.2711 0.3135 Depolar (U) -- 0.8571 0.4266 0.4774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.03 0.00 -0.07 0.14 0.00 0.36 0.01 0.00 0.02 3 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 4 1 0.13 -0.39 0.20 -0.10 0.27 -0.14 -0.11 0.32 -0.17 5 1 -0.06 -0.02 -0.38 0.04 0.01 0.21 0.06 0.02 0.35 6 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.08 -0.23 -0.12 -0.11 -0.30 -0.16 0.10 0.29 0.15 8 1 0.04 -0.01 0.25 0.04 -0.01 0.24 -0.05 0.01 -0.32 9 6 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.03 0.00 -0.07 -0.14 0.00 -0.36 -0.01 0.00 -0.02 11 6 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 -0.08 0.22 -0.12 0.11 -0.32 0.16 -0.10 0.30 -0.15 13 1 0.04 0.01 0.24 -0.05 -0.01 -0.25 0.05 0.01 0.33 14 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 15 1 0.13 0.39 0.20 0.10 0.27 0.14 0.11 0.32 0.17 16 1 -0.06 0.02 -0.38 -0.04 0.01 -0.21 -0.06 0.02 -0.35 37 38 39 A A A Frequencies -- 3316.7869 3319.3786 3372.4947 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0501 7.0340 7.4693 IR Inten -- 26.5269 0.0005 6.3568 Raman Activ -- 0.0009 320.6795 0.0369 Depolar (P) -- 0.2890 0.1410 0.7101 Depolar (U) -- 0.4484 0.2471 0.8305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 0.06 0.03 0.35 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.30 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.37 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.27 -0.06 0.03 -0.35 40 41 42 A A A Frequencies -- 3378.1242 3378.4672 3382.9811 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4890 7.4996 IR Inten -- 0.0045 0.0200 43.1895 Raman Activ -- 125.0273 93.6585 0.0496 Depolar (P) -- 0.6414 0.7484 0.7420 Depolar (U) -- 0.7816 0.8561 0.8519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 4 1 0.09 -0.26 0.13 -0.10 0.30 -0.14 -0.09 0.28 -0.13 5 1 0.05 0.03 0.32 -0.06 -0.03 -0.40 -0.06 -0.03 -0.37 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.10 0.31 0.15 0.09 0.25 0.12 -0.09 -0.26 -0.13 8 1 0.06 -0.03 0.38 0.05 -0.02 0.34 -0.05 0.03 -0.35 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 12 1 -0.08 0.25 -0.12 0.11 -0.31 0.15 -0.09 0.27 -0.13 13 1 -0.05 -0.02 -0.30 0.06 0.03 0.41 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.05 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.32 -0.15 -0.08 -0.25 -0.12 -0.09 -0.28 -0.13 16 1 -0.06 0.03 -0.39 -0.05 0.02 -0.33 -0.06 0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.11954 447.30519 730.03878 X 0.99990 -0.00007 0.01381 Y 0.00007 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19363 0.11864 Rotational constants (GHZ): 4.59082 4.03470 2.47212 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.7 (Joules/Mol) 95.77310 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.59 570.16 603.31 607.38 715.27 (Kelvin) 759.92 827.25 1260.72 1261.43 1302.55 1308.79 1466.37 1563.92 1578.40 1593.34 1633.32 1636.64 1676.11 1758.43 1794.95 1823.46 1967.76 2002.08 2031.09 2034.98 2266.17 2310.50 2413.75 2416.33 2418.11 2491.62 4746.91 4747.69 4753.82 4756.78 4772.11 4775.84 4852.26 4860.36 4860.85 4867.35 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.846 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.885 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811439D-57 -57.090744 -131.456297 Total V=0 0.129225D+14 13.111346 30.189991 Vib (Bot) 0.216459D-69 -69.664625 -160.408728 Vib (Bot) 1 0.947657D+00 -0.023349 -0.053762 Vib (Bot) 2 0.450997D+00 -0.345826 -0.796294 Vib (Bot) 3 0.418964D+00 -0.377824 -0.869971 Vib (Bot) 4 0.415253D+00 -0.381687 -0.878866 Vib (Bot) 5 0.331434D+00 -0.479603 -1.104326 Vib (Bot) 6 0.303312D+00 -0.518110 -1.192993 Vib (Bot) 7 0.266359D+00 -0.574533 -1.322910 Vib (V=0) 0.344719D+01 0.537465 1.237560 Vib (V=0) 1 0.157147D+01 0.196307 0.452013 Vib (V=0) 2 0.117335D+01 0.069427 0.159862 Vib (V=0) 3 0.115233D+01 0.061576 0.141783 Vib (V=0) 4 0.114995D+01 0.060679 0.139719 Vib (V=0) 5 0.109987D+01 0.041343 0.095195 Vib (V=0) 6 0.108481D+01 0.035352 0.081401 Vib (V=0) 7 0.106652D+01 0.027970 0.064403 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128258D+06 5.108084 11.761797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027169 0.000019460 0.000038487 2 1 -0.000003743 0.000010672 -0.000006714 3 6 -0.000053919 0.000042071 0.000063576 4 1 0.000029807 -0.000034834 -0.000010573 5 1 0.000006687 0.000002554 -0.000010384 6 6 0.000020783 -0.000027662 -0.000153832 7 1 0.000013535 -0.000006650 -0.000015818 8 1 0.000000286 -0.000017072 0.000028615 9 6 -0.000033319 -0.000043930 -0.000020414 10 1 0.000003875 -0.000013138 0.000000577 11 6 0.000064253 0.000029238 0.000118755 12 1 0.000005175 0.000028607 0.000018078 13 1 0.000005980 0.000015309 -0.000016155 14 6 -0.000055071 -0.000052802 -0.000063641 15 1 0.000019757 0.000045562 0.000012282 16 1 0.000003082 0.000002614 0.000017162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153832 RMS 0.000040194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077093 RMS 0.000021776 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04661 0.00801 0.00980 0.01228 0.01371 Eigenvalues --- 0.01613 0.01781 0.02326 0.02621 0.03169 Eigenvalues --- 0.03307 0.03374 0.03774 0.04091 0.04514 Eigenvalues --- 0.04676 0.07945 0.08875 0.11488 0.12063 Eigenvalues --- 0.12436 0.12509 0.12608 0.13476 0.15388 Eigenvalues --- 0.16002 0.18169 0.19492 0.31767 0.33567 Eigenvalues --- 0.35505 0.35785 0.36303 0.36476 0.37522 Eigenvalues --- 0.38763 0.39198 0.39691 0.40145 0.47925 Eigenvalues --- 0.48800 0.511291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00546 -0.13821 0.14051 0.01258 -0.11265 R6 R7 R8 R9 R10 1 0.07224 0.13974 -0.05478 -0.08952 -0.01587 R11 R12 R13 R14 R15 1 -0.01078 0.13856 0.37971 0.19520 0.10015 R16 R17 R18 R19 R20 1 0.20408 -0.06504 0.09298 0.01492 0.01185 R21 R22 R23 R24 R25 1 -0.13457 -0.37236 -0.18881 -0.10304 -0.18735 R26 R27 R28 R29 R30 1 0.04821 -0.10501 0.00015 0.13829 -0.13851 R31 R32 R33 R34 A1 1 0.01463 0.01106 -0.01541 -0.01157 0.01664 A2 A3 A4 A5 A6 1 -0.00762 -0.00385 0.06358 0.06838 0.01627 A7 A8 A9 A10 A11 1 -0.06189 -0.07078 -0.01859 -0.02081 0.01890 A12 A13 A14 A15 A16 1 0.00209 -0.06031 -0.06965 -0.01541 0.06249 A17 A18 D1 D2 D3 1 0.06886 0.01782 -0.17856 0.09781 -0.16381 D4 D5 D6 D7 D8 1 0.11256 -0.14663 0.13675 -0.16620 0.11718 D9 D10 D11 D12 D13 1 -0.15685 0.11481 -0.16117 0.11050 -0.16025 D14 D15 D16 1 0.11848 -0.16382 0.11491 Angle between quadratic step and forces= 84.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033933 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62570 -0.00001 0.00000 -0.00036 -0.00036 2.62534 R3 2.62527 -0.00006 0.00000 0.00007 0.00007 2.62534 R4 5.44055 -0.00002 0.00000 -0.00001 -0.00001 5.44054 R5 5.05797 0.00001 0.00000 0.00037 0.00037 5.05834 R6 5.24675 0.00000 0.00000 0.00078 0.00078 5.24753 R7 5.05767 -0.00002 0.00000 0.00067 0.00067 5.05834 R8 5.24708 0.00001 0.00000 0.00045 0.00045 5.24753 R9 6.04547 0.00001 0.00000 0.00073 0.00073 6.04620 R10 2.03323 0.00004 0.00000 0.00010 0.00010 2.03333 R11 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R12 5.05775 -0.00003 0.00000 0.00059 0.00059 5.05834 R13 3.81640 -0.00002 0.00000 0.00166 0.00166 3.81806 R14 4.64207 0.00001 0.00000 0.00124 0.00124 4.64331 R15 4.51961 0.00001 0.00000 0.00108 0.00108 4.52070 R16 4.64222 0.00000 0.00000 0.00108 0.00108 4.64331 R17 5.24734 0.00000 0.00000 0.00019 0.00019 5.24753 R18 4.51983 0.00000 0.00000 0.00087 0.00087 4.52070 R19 2.03335 -0.00003 0.00000 -0.00001 -0.00001 2.03333 R20 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R21 5.05804 0.00001 0.00000 0.00031 0.00031 5.05834 R22 3.81784 0.00005 0.00000 0.00022 0.00022 3.81806 R23 4.64260 0.00004 0.00000 0.00071 0.00071 4.64331 R24 4.52054 -0.00001 0.00000 0.00016 0.00016 4.52070 R25 4.64261 0.00004 0.00000 0.00070 0.00070 4.64331 R26 5.24708 0.00000 0.00000 0.00045 0.00045 5.24753 R27 4.52088 -0.00002 0.00000 -0.00018 -0.00018 4.52070 R28 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R29 2.62528 -0.00008 0.00000 0.00006 0.00006 2.62534 R30 2.62571 -0.00002 0.00000 -0.00037 -0.00037 2.62534 R31 2.03330 -0.00001 0.00000 0.00003 0.00003 2.03333 R32 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R33 2.03323 0.00004 0.00000 0.00010 0.00010 2.03333 R34 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 A1 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A2 2.06293 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A3 2.10286 0.00001 0.00000 0.00029 0.00029 2.10314 A4 2.07713 -0.00003 0.00000 -0.00005 -0.00005 2.07707 A5 2.07437 0.00002 0.00000 0.00037 0.00037 2.07474 A6 1.98632 0.00001 0.00000 0.00019 0.00019 1.98651 A7 2.07730 -0.00001 0.00000 -0.00022 -0.00022 2.07707 A8 2.07463 0.00002 0.00000 0.00011 0.00011 2.07474 A9 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A10 2.06293 0.00000 0.00000 -0.00011 -0.00011 2.06283 A11 2.06292 -0.00001 0.00000 -0.00009 -0.00009 2.06283 A12 2.10283 0.00001 0.00000 0.00031 0.00031 2.10314 A13 2.07737 -0.00002 0.00000 -0.00029 -0.00029 2.07707 A14 2.07477 0.00001 0.00000 -0.00002 -0.00002 2.07474 A15 1.98637 0.00002 0.00000 0.00014 0.00014 1.98651 A16 2.07720 -0.00004 0.00000 -0.00013 -0.00013 2.07707 A17 2.07444 0.00001 0.00000 0.00030 0.00030 2.07474 A18 1.98627 0.00002 0.00000 0.00024 0.00024 1.98651 D1 0.31647 0.00000 0.00000 -0.00090 -0.00090 0.31556 D2 2.87094 0.00000 0.00000 0.00009 0.00009 2.87103 D3 3.10314 -0.00001 0.00000 -0.00045 -0.00045 3.10268 D4 -0.62557 -0.00001 0.00000 0.00054 0.00054 -0.62503 D5 -0.31566 0.00002 0.00000 0.00010 0.00010 -0.31556 D6 -2.87130 -0.00001 0.00000 0.00026 0.00026 -2.87103 D7 -3.10232 0.00002 0.00000 -0.00037 -0.00037 -3.10268 D8 0.62523 0.00000 0.00000 -0.00020 -0.00020 0.62503 D9 -0.31553 0.00001 0.00000 -0.00003 -0.00003 -0.31556 D10 -2.87128 -0.00001 0.00000 0.00024 0.00024 -2.87103 D11 -3.10232 0.00002 0.00000 -0.00036 -0.00036 -3.10268 D12 0.62512 0.00000 0.00000 -0.00008 -0.00008 0.62503 D13 0.31624 0.00000 0.00000 -0.00068 -0.00068 0.31556 D14 2.87087 -0.00001 0.00000 0.00016 0.00016 2.87103 D15 3.10304 -0.00001 0.00000 -0.00035 -0.00035 3.10268 D16 -0.62552 -0.00001 0.00000 0.00049 0.00049 -0.62503 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-3.215865D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3895 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.879 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6766 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7765 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6764 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7766 -DE/DX = 0.0 ! ! R9 R(2,11) 3.1991 -DE/DX = 0.0 ! ! R10 R(3,4) 1.0759 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R12 R(3,9) 2.6764 -DE/DX = 0.0 ! ! R13 R(3,14) 2.0196 -DE/DX = 0.0 ! ! R14 R(3,15) 2.4565 -DE/DX = 0.0 ! ! R15 R(3,16) 2.3917 -DE/DX = 0.0 ! ! R16 R(4,14) 2.4566 -DE/DX = 0.0 ! ! R17 R(5,9) 2.7768 -DE/DX = 0.0 ! ! R18 R(5,14) 2.3918 -DE/DX = 0.0 ! ! R19 R(6,7) 1.076 -DE/DX = 0.0 ! ! R20 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R21 R(6,9) 2.6766 -DE/DX = 0.0 ! ! R22 R(6,11) 2.0203 -DE/DX = 0.0001 ! ! R23 R(6,12) 2.4568 -DE/DX = 0.0 ! ! R24 R(6,13) 2.3922 -DE/DX = 0.0 ! ! R25 R(7,11) 2.4568 -DE/DX = 0.0 ! ! R26 R(8,9) 2.7766 -DE/DX = 0.0 ! ! R27 R(8,11) 2.3923 -DE/DX = 0.0 ! ! R28 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R29 R(9,11) 1.3892 -DE/DX = -0.0001 ! ! R30 R(9,14) 1.3895 -DE/DX = 0.0 ! ! R31 R(11,12) 1.076 -DE/DX = 0.0 ! ! R32 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,15) 1.0759 -DE/DX = 0.0 ! ! R34 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.193 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1974 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4848 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0106 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8528 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8079 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0204 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8678 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8176 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1974 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1966 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4835 -DE/DX = 0.0 ! ! A13 A(9,11,12) 119.0244 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8754 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8108 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.015 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8568 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8049 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1322 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4928 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7967 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8428 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.086 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.5132 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7496 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8232 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.0785 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.5121 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.75 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.8165 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 18.1193 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 164.4888 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 177.7909 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) -35.8396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||opt freq chair ts part b||0,1|C,-0.2638995661,0.6504274428,-0.1894601643|H,-0.1785626016,-0. 4110781669,-0.3424306925|C,0.9047124265,1.396188715,-0.0957513343|H,1. 8239521115,0.9739870244,-0.4623463939|H,0.847574588,2.4642009731,-0.19 63061353|C,-1.4591653174,1.1468971062,0.3153399786|H,-2.3423381306,0.5 344898608,0.2630058514|H,-1.656491796,2.2001596954,0.2395608278|C,0.05 78827265,1.8698688027,2.3986189283|H,-0.0276029394,2.9313316056,2.5518 093362|C,-1.1103765911,1.1239307368,2.3051876433|H,-2.0299182166,1.545 965361,2.6713187614|H,-1.0532959075,0.0558576327,2.4051644045|C,1.2533 238994,1.3736378321,1.8933586325|H,2.136409236,1.9860282861,1.94613564 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.00002078,0.00002766,0.00015383,-0.00001354,0.00000665,0.00001582,-0.0 0000029,0.00001707,-0.00002861,0.00003332,0.00004393,0.00002041,-0.000 00387,0.00001314,-0.00000058,-0.00006425,-0.00002924,-0.00011876,-0.00 000517,-0.00002861,-0.00001808,-0.00000598,-0.00001531,0.00001615,0.00 005507,0.00005280,0.00006364,-0.00001976,-0.00004556,-0.00001228,-0.00 000308,-0.00000261,-0.00001716|||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 14:18:05 2011.