Entering Link 1 = C:\G03W\l1.exe PID= 828. 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 11-Feb-2011 ****************************************** %chk=chair_ts(b).chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 4 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 H 10 B10 3 A9 1 D8 0 C 10 B11 3 A10 1 D9 0 H 12 B12 10 A11 3 D10 0 C 12 B13 10 A12 3 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07557 B2 1.38845 B3 1.07228 B4 1.07395 B5 1.38874 B6 1.07227 B7 1.07395 B8 4.27235 B9 3.51146 B10 1.07395 B11 1.38874 B12 1.07557 B13 1.38845 B14 1.07228 B15 1.07395 A1 117.85498 A2 121.42808 A3 121.12656 A4 124.29797 A5 121.41392 A6 121.12296 A7 48.68496 A8 50.00142 A9 93.57221 A10 47.78581 A11 117.84703 A12 124.29797 A13 121.42808 A14 121.12656 D1 0. D2 -179.95391 D3 179.95635 D4 -179.9473 D5 0. D6 38.26907 D7 52.9404 D8 51.93507 D9 -178.07866 D10 116.66697 D11 -63.28916 D12 179.95635 D13 0. 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(1,10) 2.8268 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.844 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.6867 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.671 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.6812 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.7759 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.3309 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4857 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5907 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.7508 calculate D2E/DX2 analytically ! ! R16 R(5,12) 2.6179 calculate D2E/DX2 analytically ! ! R17 R(5,14) 2.4035 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.5009 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.2 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4779 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.5001 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.4193 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.2682 calculate D2E/DX2 analytically ! ! R26 R(8,12) 2.3078 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R28 R(10,11) 1.0739 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.3887 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3884 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.074 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(9,10,11) 117.4631 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 121.4139 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.123 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 117.847 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 124.298 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.855 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.4281 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.1266 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4453 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 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) 0.0024 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0091 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 179.9564 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -179.9473 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 0.0088 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -179.9473 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 179.9566 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0004 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 179.9563 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -179.9561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075567 3 6 0 1.227573 0.000000 -0.648732 4 1 0 2.149415 0.000000 -0.101014 5 1 0 1.288862 0.000740 -1.720935 6 6 0 -1.227919 0.000874 -0.648697 7 1 0 -2.149538 0.001675 -0.100630 8 1 0 -1.289289 0.001618 -1.720888 9 1 0 -2.442638 1.989381 -1.556957 10 6 0 -1.524644 2.147873 -1.025987 11 1 0 -1.590370 2.357682 0.025213 12 6 0 -0.295783 2.083947 -1.669731 13 1 0 -0.291287 1.869515 -2.723697 14 6 0 0.927356 2.277807 -1.041927 15 1 0 1.850194 2.217068 -1.584578 16 1 0 0.984114 2.494101 0.008487 --------------------------------------------------------------------- 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 H 3.514005 4.105399 4.272348 5.211944 4.231510 10 C 2.826756 3.369633 3.511464 4.355186 3.606793 11 H 2.844043 3.031697 3.735461 4.422736 4.110255 12 C 2.686694 3.459333 2.775948 3.575291 2.617914 13 H 3.316392 4.244330 3.179230 4.041111 2.644754 14 C 2.670956 3.245331 2.330909 2.750846 2.403492 15 H 3.293857 3.926191 2.485730 2.684378 2.290371 16 H 2.681249 2.885772 2.590705 2.755079 3.049693 6 7 8 9 10 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073946 1.834467 0.000000 9 H 2.500927 2.481486 2.303972 0.000000 10 C 2.200000 2.419287 2.268191 1.072269 0.000000 11 H 2.477917 2.424722 2.947975 1.834467 1.073946 12 C 2.500116 3.199117 2.307762 2.151893 1.388738 13 H 2.945288 3.717849 2.343217 2.450297 2.116807 14 C 3.159788 3.941332 3.248928 3.421301 2.455492 15 H 3.906682 4.807070 3.844886 4.298954 3.421453 16 H 3.397229 4.005481 3.790986 3.801051 2.735668 11 12 13 14 15 11 H 0.000000 12 C 2.150285 0.000000 13 H 3.079355 1.075567 0.000000 14 C 2.735711 1.388448 2.116635 0.000000 15 H 3.801142 2.151787 2.450373 1.072282 0.000000 16 H 2.578151 2.150066 3.079219 1.073953 1.834311 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 1.059072 -0.822741 0.330718 2 1 0 1.368092 -1.126523 1.315131 3 6 0 1.728230 0.240809 -0.259940 4 1 0 2.528064 0.747187 0.243682 5 1 0 1.462406 0.588064 -1.240820 6 6 0 0.016334 -1.519537 -0.265743 7 1 0 -0.469041 -2.334739 0.233875 8 1 0 -0.334976 -1.260244 -1.246921 9 1 0 -2.397772 -0.867135 -0.298960 10 6 0 -1.709571 -0.257803 0.253177 11 1 0 -1.591216 -0.468157 1.299649 12 6 0 -0.996078 0.764531 -0.358668 13 1 0 -1.154864 0.928810 -1.409688 14 6 0 -0.090627 1.587875 0.297114 15 1 0 0.436537 2.364231 -0.221691 16 1 0 0.108607 1.469712 1.345790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6266498 3.7340077 2.3990136 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 229.3382315935 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) = -231.572154150 A.U. after 14 cycles Convg = 0.1700D-08 -V/T = 2.0020 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. 47 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 69.95 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 -- -11.18093 -11.17603 -11.16652 -11.16094 -11.15951 Alpha occ. eigenvalues -- -11.15529 -1.09461 -1.03102 -0.94652 -0.87554 Alpha occ. eigenvalues -- -0.76057 -0.75534 -0.65400 -0.64156 -0.61358 Alpha occ. eigenvalues -- -0.58186 -0.53890 -0.52146 -0.50305 -0.49980 Alpha occ. eigenvalues -- -0.47640 -0.30402 -0.26836 Alpha virt. eigenvalues -- 0.11938 0.19783 0.26707 0.27587 0.28502 Alpha virt. eigenvalues -- 0.29811 0.32711 0.34465 0.36932 0.37528 Alpha virt. eigenvalues -- 0.38351 0.39317 0.42452 0.52786 0.55609 Alpha virt. eigenvalues -- 0.58042 0.60552 0.87984 0.88692 0.91879 Alpha virt. eigenvalues -- 0.94791 0.97179 1.01264 1.03916 1.05145 Alpha virt. eigenvalues -- 1.05603 1.08818 1.10059 1.14665 1.19356 Alpha virt. eigenvalues -- 1.21189 1.29220 1.30861 1.32038 1.34812 Alpha virt. eigenvalues -- 1.35990 1.37301 1.40753 1.42489 1.42809 Alpha virt. eigenvalues -- 1.48420 1.56757 1.61022 1.63217 1.72361 Alpha virt. eigenvalues -- 1.76468 1.81811 2.12094 2.14714 2.25225 Alpha virt. eigenvalues -- 2.68784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289440 0.405069 0.467379 -0.045723 -0.050503 0.435211 2 H 0.405069 0.453084 -0.037814 -0.001328 0.001814 -0.038449 3 C 0.467379 -0.037814 5.290156 0.389991 0.399137 -0.092377 4 H -0.045723 -0.001328 0.389991 0.455497 -0.021357 0.002299 5 H -0.050503 0.001814 0.399137 -0.021357 0.458166 0.001691 6 C 0.435211 -0.038449 -0.092377 0.002299 0.001691 5.391218 7 H -0.045202 -0.001294 0.002311 -0.000043 0.000009 0.392301 8 H -0.050935 0.001849 0.001867 0.000015 0.001371 0.405133 9 H 0.000821 -0.000004 0.000022 0.000000 -0.000002 -0.007513 10 C -0.031541 0.000130 -0.007895 -0.000005 0.000171 0.067416 11 H -0.001008 0.000317 0.000186 0.000002 0.000010 -0.009629 12 C -0.070013 0.000362 -0.032539 0.000591 -0.004030 -0.078070 13 H 0.000793 0.000003 0.000223 -0.000003 0.000615 -0.000567 14 C -0.047433 0.000436 0.040887 -0.000279 -0.011855 -0.024361 15 H 0.000234 -0.000009 -0.005517 -0.000228 -0.000897 0.000205 16 H -0.002205 0.000207 -0.006016 -0.000099 0.000612 0.000553 7 8 9 10 11 12 1 C -0.045202 -0.050935 0.000821 -0.031541 -0.001008 -0.070013 2 H -0.001294 0.001849 -0.000004 0.000130 0.000317 0.000362 3 C 0.002311 0.001867 0.000022 -0.007895 0.000186 -0.032539 4 H -0.000043 0.000015 0.000000 -0.000005 0.000002 0.000591 5 H 0.000009 0.001371 -0.000002 0.000171 0.000010 -0.004030 6 C 0.392301 0.405133 -0.007513 0.067416 -0.009629 -0.078070 7 H 0.454123 -0.020248 -0.000604 -0.006867 -0.000775 0.000793 8 H -0.020248 0.468469 -0.000464 -0.024375 0.001159 -0.012716 9 H -0.000604 -0.000464 0.455093 0.390832 -0.019921 -0.047451 10 C -0.006867 -0.024375 0.390832 5.343933 0.394753 0.427158 11 H -0.000775 0.001159 -0.019921 0.394753 0.445231 -0.048622 12 C 0.000793 -0.012716 -0.047451 0.427158 -0.048622 5.347129 13 H 0.000005 0.000769 -0.001128 -0.041291 0.001825 0.403875 14 C 0.000212 0.000791 0.002317 -0.092827 0.001617 0.479564 15 H 0.000000 -0.000014 -0.000046 0.002370 0.000006 -0.048160 16 H 0.000000 0.000023 0.000010 0.001253 0.001443 -0.051792 13 14 15 16 1 C 0.000793 -0.047433 0.000234 -0.002205 2 H 0.000003 0.000436 -0.000009 0.000207 3 C 0.000223 0.040887 -0.005517 -0.006016 4 H -0.000003 -0.000279 -0.000228 -0.000099 5 H 0.000615 -0.011855 -0.000897 0.000612 6 C -0.000567 -0.024361 0.000205 0.000553 7 H 0.000005 0.000212 0.000000 0.000000 8 H 0.000769 0.000791 -0.000014 0.000023 9 H -0.001128 0.002317 -0.000046 0.000010 10 C -0.041291 -0.092827 0.002370 0.001253 11 H 0.001825 0.001617 0.000006 0.001443 12 C 0.403875 0.479564 -0.048160 -0.051792 13 H 0.454709 -0.036599 -0.001362 0.001868 14 C -0.036599 5.319035 0.394728 0.399636 15 H -0.001362 0.394728 0.462640 -0.020836 16 H 0.001868 0.399636 -0.020836 0.459256 Mulliken atomic charges: 1 1 C -0.254384 2 H 0.215626 3 C -0.410000 4 H 0.220669 5 H 0.225046 6 C -0.445061 7 H 0.225279 8 H 0.227306 9 H 0.228037 10 C -0.423213 11 H 0.233406 12 C -0.266081 13 H 0.216264 14 C -0.425867 15 H 0.216887 16 H 0.216086 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038758 2 H 0.000000 3 C 0.035715 4 H 0.000000 5 H 0.000000 6 C 0.007524 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.038229 11 H 0.000000 12 C -0.049817 13 H 0.000000 14 C 0.007107 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.152967 2 H 0.022055 3 C 0.051377 4 H 0.040416 5 H 0.024374 6 C -0.082832 7 H 0.054991 8 H 0.037104 9 H 0.042116 10 C 0.024035 11 H 0.031654 12 C -0.112476 13 H 0.025669 14 C -0.089104 15 H 0.059248 16 H 0.024339 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.130912 2 H 0.000000 3 C 0.116167 4 H 0.000000 5 H 0.000000 6 C 0.009263 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.097805 11 H 0.000000 12 C -0.086806 13 H 0.000000 14 C -0.005517 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 582.5731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1100 Y= -0.1037 Z= 0.0576 Tot= 0.1617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3370 YY= -41.0020 ZZ= -36.6631 XY= 5.7755 XZ= 1.7966 YZ= -2.0650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0030 YY= -1.6680 ZZ= 2.6709 XY= 5.7755 XZ= 1.7966 YZ= -2.0650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5106 YYY= -0.5140 ZZZ= 0.5576 XYY= 0.3923 XXY= -0.8412 XXZ= 0.9894 XZZ= -0.8483 YZZ= 0.5998 YYZ= 1.0277 XYZ= -0.9060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.2812 YYYY= -330.4496 ZZZZ= -90.5306 XXXY= 27.0414 XXXZ= 12.0064 YYYX= 23.2237 YYYZ= -11.2423 ZZZX= 3.4236 ZZZY= -4.2845 XXYY= -122.8249 XXZZ= -78.6824 YYZZ= -69.0132 XXYZ= -2.3563 YYXZ= 2.7403 ZZXY= 2.7538 N-N= 2.293382315935D+02 E-N=-9.968034334445D+02 KE= 2.311142914849D+02 Exact polarizability: 84.699 1.766 72.814 -4.542 2.216 52.333 Approx polarizability: 80.131 6.378 70.286 -1.659 0.097 47.913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011948153 -0.047744675 -0.002695842 2 1 0.000270287 0.001006199 0.000011956 3 6 -0.031795932 0.032301034 0.007681304 4 1 -0.000190837 -0.002304119 -0.000058694 5 1 0.001133185 -0.016543466 0.004013858 6 6 -0.000819466 0.036609225 0.000436430 7 1 0.000126778 -0.013937894 -0.000062067 8 1 -0.001734401 -0.026852425 0.005681098 9 1 -0.000182023 0.008290608 -0.001186743 10 6 0.022218439 -0.044670854 0.009151832 11 1 -0.000644440 0.013219048 -0.004696262 12 6 0.020539954 0.070009564 -0.002791949 13 1 -0.000204347 -0.000872824 -0.000202658 14 6 -0.019427610 -0.027541215 -0.009353346 15 1 -0.001138505 0.010003101 -0.001469245 16 1 -0.000099236 0.009028692 -0.004459673 ------------------------------------------------------------------- Cartesian Forces: Max 0.070009564 RMS 0.018670766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028840475 RMS 0.008131127 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03797 0.00556 0.01071 0.01190 0.01520 Eigenvalues --- 0.01758 0.01820 0.02051 0.02214 0.02299 Eigenvalues --- 0.02446 0.02745 0.02905 0.03303 0.03458 Eigenvalues --- 0.03790 0.06966 0.09984 0.10651 0.10971 Eigenvalues --- 0.11904 0.12374 0.12436 0.12539 0.15208 Eigenvalues --- 0.15490 0.16971 0.17942 0.28082 0.35977 Eigenvalues --- 0.36897 0.37669 0.38421 0.38692 0.39020 Eigenvalues --- 0.39055 0.39582 0.40005 0.40205 0.45567 Eigenvalues --- 0.47071 0.497921000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00065 0.11602 -0.13256 0.15946 -0.00418 R6 R7 R8 R9 R10 1 0.01107 -0.10804 0.02672 0.00907 0.00422 R11 R12 R13 R14 R15 1 -0.12637 -0.33856 -0.13427 -0.10706 -0.24998 R16 R17 R18 R19 R20 1 0.01496 -0.05673 -0.00205 -0.00373 0.21440 R21 R22 R23 R24 R25 1 0.39244 0.11583 0.13899 0.14235 0.08115 R26 R27 R28 R29 R30 1 -0.03716 -0.00753 -0.00607 -0.12451 0.00058 R31 R32 R33 A1 A2 1 0.12138 0.00012 0.00496 -0.01480 0.03088 A3 A4 A5 A6 A7 1 -0.01610 0.00052 -0.02212 0.02178 0.01922 A8 A9 A10 A11 A12 1 0.02579 -0.04527 -0.02450 0.00123 0.02303 A13 A14 A15 A16 A17 1 0.01747 0.01113 -0.02859 -0.00120 -0.02645 A18 D1 D2 D3 D4 1 0.02783 0.16358 -0.09753 0.13145 -0.12966 D5 D6 D7 D8 D9 1 0.20868 -0.13975 0.24083 -0.10760 0.20271 D10 D11 D12 D13 D14 1 0.17422 -0.11025 -0.13874 0.21937 -0.06770 D15 D16 1 0.19086 -0.09621 RFO step: Lambda0=3.209251725D-03 Lambda=-3.91159746D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.02670792 RMS(Int)= 0.00093925 Iteration 2 RMS(Cart)= 0.00074890 RMS(Int)= 0.00064891 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00064891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00001 0.00000 -0.00044 -0.00044 2.03209 R2 2.62379 -0.02636 0.00000 -0.00609 -0.00645 2.61733 R3 2.62433 -0.00742 0.00000 -0.01425 -0.01453 2.60981 R4 5.34179 -0.00805 0.00000 -0.01734 -0.01708 5.32472 R5 5.37446 -0.00293 0.00000 -0.01262 -0.01234 5.36212 R6 5.07712 0.01702 0.00000 0.07580 0.07604 5.15316 R7 5.04738 0.00393 0.00000 0.01563 0.01606 5.06343 R8 5.06683 0.00185 0.00000 0.03205 0.03227 5.09910 R9 2.02632 -0.00101 0.00000 0.00172 0.00199 2.02831 R10 2.02948 -0.00460 0.00000 -0.00291 -0.00286 2.02662 R11 5.24578 -0.00589 0.00000 -0.03212 -0.03268 5.21310 R12 4.40478 -0.00078 0.00000 -0.09081 -0.09056 4.31422 R13 4.69735 0.01057 0.00000 0.02248 0.02208 4.71943 R14 4.89572 -0.00502 0.00000 -0.05177 -0.05184 4.84389 R15 5.19835 0.00146 0.00000 -0.06692 -0.06739 5.13095 R16 4.94714 -0.00041 0.00000 0.01791 0.01901 4.96615 R17 4.54194 0.00231 0.00000 0.00230 0.00189 4.54383 R18 2.02630 -0.00287 0.00000 -0.00172 -0.00165 2.02465 R19 2.02946 -0.00769 0.00000 -0.00477 -0.00467 2.02479 R20 4.72607 0.00102 0.00000 0.02596 0.02563 4.75170 R21 4.15740 -0.00547 0.00000 -0.00143 -0.00143 4.15597 R22 4.68258 0.00173 0.00000 0.01305 0.01285 4.69544 R23 4.72453 0.00830 0.00000 0.06757 0.06751 4.79204 R24 4.57179 0.00653 0.00000 0.05156 0.05141 4.62320 R25 4.28626 0.00524 0.00000 0.03662 0.03626 4.32252 R26 4.36104 0.01159 0.00000 0.08255 0.08287 4.44391 R27 2.02630 -0.00097 0.00000 -0.00011 0.00005 2.02634 R28 2.02946 -0.00217 0.00000 -0.00160 -0.00156 2.02790 R29 2.62433 -0.01357 0.00000 -0.01647 -0.01652 2.60781 R30 2.03253 0.00037 0.00000 0.00021 0.00021 2.03273 R31 2.62379 -0.02884 0.00000 -0.00699 -0.00726 2.61653 R32 2.02632 -0.00456 0.00000 -0.00277 -0.00260 2.02372 R33 2.02948 -0.00074 0.00000 -0.00053 -0.00055 2.02893 A1 2.05696 0.00244 0.00000 0.00783 0.00766 2.06462 A2 2.05682 0.00298 0.00000 0.01001 0.00986 2.06668 A3 2.16941 -0.00542 0.00000 -0.01787 -0.01848 2.15093 A4 2.11932 -0.00081 0.00000 0.00372 0.00217 2.12149 A5 2.11406 0.00173 0.00000 -0.00597 -0.00853 2.10552 A6 2.04981 -0.00091 0.00000 0.00233 0.00088 2.05069 A7 2.11907 0.00326 0.00000 0.00746 0.00711 2.12619 A8 2.11399 -0.00394 0.00000 -0.00795 -0.00858 2.10541 A9 2.05012 0.00069 0.00000 0.00053 0.00024 2.05036 A10 2.05012 -0.00108 0.00000 -0.00161 -0.00217 2.04795 A11 2.11907 -0.00062 0.00000 0.00077 0.00022 2.11929 A12 2.11399 0.00172 0.00000 0.00089 0.00008 2.11408 A13 2.05682 0.00105 0.00000 0.00593 0.00595 2.06277 A14 2.16941 -0.00262 0.00000 -0.01088 -0.01164 2.15777 A15 2.05696 0.00156 0.00000 0.00492 0.00494 2.06190 A16 2.11932 0.00078 0.00000 0.00563 0.00392 2.12324 A17 2.11406 -0.00094 0.00000 -0.00875 -0.01059 2.10347 A18 2.04981 0.00017 0.00000 0.00319 0.00152 2.05132 D1 0.00000 0.00507 0.00000 0.05934 0.05937 0.05937 D2 -3.14079 -0.00862 0.00000 -0.05687 -0.05657 3.08583 D3 3.14083 -0.00318 0.00000 0.01192 0.01243 -3.12993 D4 0.00004 -0.01687 0.00000 -0.10429 -0.10351 -0.10347 D5 0.00016 -0.01117 0.00000 -0.03619 -0.03609 -0.03594 D6 3.14083 0.00580 0.00000 0.01919 0.01943 -3.12292 D7 -3.14067 -0.00292 0.00000 0.01122 0.01091 -3.12977 D8 0.00000 0.01405 0.00000 0.06660 0.06643 0.06643 D9 0.00015 -0.01110 0.00000 -0.03188 -0.03193 -0.03177 D10 -3.14067 -0.00181 0.00000 0.01028 0.00987 -3.13081 D11 3.14083 0.00824 0.00000 0.03629 0.03639 -3.10596 D12 0.00001 0.01753 0.00000 0.07844 0.07819 0.07820 D13 3.14083 -0.00442 0.00000 0.02446 0.02489 -3.11747 D14 0.00000 -0.01558 0.00000 -0.08792 -0.08752 -0.08752 D15 0.00000 0.00487 0.00000 0.06661 0.06666 0.06666 D16 -3.14083 -0.00629 0.00000 -0.04576 -0.04575 3.09661 Item Value Threshold Converged? Maximum Force 0.028840 0.000450 NO RMS Force 0.008131 0.000300 NO Maximum Displacement 0.073459 0.001800 NO RMS Displacement 0.026932 0.001200 NO Predicted change in Energy=-1.228541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010328 -0.013820 0.014256 2 1 0 -0.007328 -0.007480 1.089569 3 6 0 1.206495 0.029162 -0.645904 4 1 0 2.136721 0.013726 -0.110660 5 1 0 1.249989 -0.026823 -1.716000 6 6 0 -1.226827 -0.009267 -0.639510 7 1 0 -2.155300 -0.032390 -0.105380 8 1 0 -1.271492 -0.032500 -1.709801 9 1 0 -2.426295 2.002900 -1.553367 10 6 0 -1.502363 2.138105 -1.026219 11 1 0 -1.561029 2.362471 0.021542 12 6 0 -0.288363 2.103557 -1.681498 13 1 0 -0.287182 1.906609 -2.738990 14 6 0 0.931314 2.260071 -1.045081 15 1 0 1.854125 2.249397 -1.588353 16 1 0 0.973908 2.498563 0.000890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075336 0.000000 3 C 1.385033 2.118154 0.000000 4 H 2.150857 2.457223 1.073334 0.000000 5 H 2.140644 3.074482 1.072442 1.834408 0.000000 6 C 1.381050 2.115868 2.433633 3.404947 2.700695 7 H 2.148385 2.458111 3.405527 4.292272 3.766977 8 H 2.136178 3.071679 2.697425 3.765011 2.521496 9 H 3.515892 4.108302 4.232764 5.182599 4.202534 10 C 2.817718 3.363811 3.454011 4.312096 3.569055 11 H 2.837514 3.028422 3.680897 4.382630 4.077941 12 C 2.726935 3.494893 2.758654 3.565945 2.627972 13 H 3.368243 4.289513 3.183848 4.045545 2.673493 14 C 2.679453 3.252626 2.282985 2.715183 2.404490 15 H 3.341660 3.966077 2.497414 2.694747 2.358485 16 H 2.698326 2.903153 2.563275 2.745723 3.066187 6 7 8 9 10 6 C 0.000000 7 H 1.071397 0.000000 8 H 1.071474 1.831743 0.000000 9 H 2.514492 2.512471 2.345398 0.000000 10 C 2.199243 2.446491 2.287381 1.072294 0.000000 11 H 2.484718 2.470755 2.969388 1.832571 1.073119 12 C 2.535839 3.245285 2.351613 2.144132 1.379994 13 H 2.993547 3.766362 2.405876 2.447607 2.112781 14 C 3.157840 3.957980 3.248090 3.405588 2.436805 15 H 3.936258 4.845745 3.871858 4.287654 3.405054 16 H 3.397433 4.026035 3.791380 3.771309 2.704959 11 12 13 14 15 11 H 0.000000 12 C 2.141743 0.000000 13 H 3.074254 1.075676 0.000000 14 C 2.712923 1.384607 2.116364 0.000000 15 H 3.777277 2.149464 2.454926 1.070905 0.000000 16 H 2.538672 2.140044 3.073711 1.073661 1.833728 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 1.128091 -0.759833 0.326444 2 1 0 1.464063 -1.036201 1.309852 3 6 0 1.668913 0.373591 -0.257662 4 1 0 2.443561 0.938796 0.224531 5 1 0 1.399138 0.655340 -1.256646 6 6 0 0.140549 -1.520230 -0.268414 7 1 0 -0.269323 -2.387407 0.208977 8 1 0 -0.208666 -1.287055 -1.254181 9 1 0 -2.325181 -1.027520 -0.277504 10 6 0 -1.662700 -0.377106 0.259057 11 1 0 -1.527691 -0.566373 1.306690 12 6 0 -1.067805 0.707618 -0.352381 13 1 0 -1.261886 0.871272 -1.397669 14 6 0 -0.196589 1.569020 0.292681 15 1 0 0.230471 2.414519 -0.206905 16 1 0 -0.007238 1.466272 1.344507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6236458 3.7702100 2.4110094 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 229.8207175288 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) = -231.584409339 A.U. after 13 cycles Convg = 0.7952D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007215390 -0.039950110 -0.000186321 2 1 0.000174178 0.001032160 0.000010222 3 6 -0.022790261 0.029789661 0.004427934 4 1 -0.000737178 -0.001186803 -0.000687362 5 1 0.002150210 -0.014103236 0.003179087 6 6 -0.002165377 0.030938076 0.000798885 7 1 -0.000219530 -0.011705511 0.000233525 8 1 -0.002337239 -0.023569268 0.003764914 9 1 -0.000269569 0.006799709 -0.000750144 10 6 0.016048819 -0.036987938 0.007490196 11 1 -0.000812778 0.010947443 -0.003789485 12 6 0.014917791 0.058800705 -0.004538605 13 1 -0.000158726 -0.000900028 -0.000082873 14 6 -0.011593842 -0.025981514 -0.004423904 15 1 -0.000273705 0.008343175 -0.001507403 16 1 0.000851818 0.007733478 -0.003938667 ------------------------------------------------------------------- Cartesian Forces: Max 0.058800705 RMS 0.015484195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018517769 RMS 0.006132089 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03845 0.00572 0.01072 0.01189 0.01521 Eigenvalues --- 0.01724 0.01826 0.02070 0.02210 0.02297 Eigenvalues --- 0.02445 0.02740 0.02922 0.03300 0.03463 Eigenvalues --- 0.03791 0.06999 0.09964 0.10628 0.10957 Eigenvalues --- 0.11894 0.12350 0.12418 0.12518 0.15198 Eigenvalues --- 0.15482 0.16968 0.17937 0.28081 0.35973 Eigenvalues --- 0.36890 0.37662 0.38412 0.38674 0.39011 Eigenvalues --- 0.39056 0.39576 0.39999 0.40204 0.45562 Eigenvalues --- 0.47054 0.498811000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00061 0.11736 -0.13161 0.16009 -0.00390 R6 R7 R8 R9 R10 1 0.01274 -0.10675 0.02919 0.00919 0.00426 R11 R12 R13 R14 R15 1 -0.13090 -0.34213 -0.13505 -0.10857 -0.25185 R16 R17 R18 R19 R20 1 0.02079 -0.05668 -0.00178 -0.00388 0.21436 R21 R22 R23 R24 R25 1 0.38925 0.11492 0.14126 0.14375 0.08270 R26 R27 R28 R29 R30 1 -0.03112 -0.00756 -0.00595 -0.12456 0.00058 R31 R32 R33 A1 A2 1 0.12217 0.00058 0.00501 -0.01628 0.02942 A3 A4 A5 A6 A7 1 -0.01444 -0.00801 -0.03063 0.01346 0.02399 A8 A9 A10 A11 A12 1 0.03182 -0.04028 -0.01914 0.00701 0.02930 A13 A14 A15 A16 A17 1 0.01787 0.01141 -0.02835 -0.01116 -0.03408 A18 D1 D2 D3 D4 1 0.01837 0.16474 -0.09806 0.13306 -0.12974 D5 D6 D7 D8 D9 1 0.20627 -0.13740 0.23917 -0.10450 0.19975 D10 D11 D12 D13 D14 1 0.17379 -0.10892 -0.13487 0.21864 -0.07021 D15 D16 1 0.19165 -0.09721 RFO step: Lambda0=1.271287270D-03 Lambda=-3.14838771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02521904 RMS(Int)= 0.00086276 Iteration 2 RMS(Cart)= 0.00066712 RMS(Int)= 0.00060467 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00060467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03209 0.00002 0.00000 -0.00039 -0.00039 2.03170 R2 2.61733 -0.01683 0.00000 -0.00334 -0.00365 2.61369 R3 2.60981 -0.00427 0.00000 -0.00725 -0.00750 2.60231 R4 5.32472 -0.00628 0.00000 -0.02678 -0.02662 5.29809 R5 5.36212 -0.00215 0.00000 -0.01299 -0.01267 5.34946 R6 5.15316 0.01331 0.00000 0.07032 0.07047 5.22363 R7 5.06343 0.00364 0.00000 0.01638 0.01668 5.08012 R8 5.09910 0.00255 0.00000 0.03402 0.03420 5.13329 R9 2.02831 -0.00052 0.00000 0.00156 0.00176 2.03007 R10 2.02662 -0.00294 0.00000 -0.00163 -0.00158 2.02504 R11 5.21310 -0.00450 0.00000 -0.02945 -0.03000 5.18310 R12 4.31422 -0.00248 0.00000 -0.08551 -0.08533 4.22888 R13 4.71943 0.00786 0.00000 0.02038 0.02011 4.73954 R14 4.84389 -0.00477 0.00000 -0.05165 -0.05171 4.79218 R15 5.13095 -0.00078 0.00000 -0.06778 -0.06811 5.06284 R16 4.96615 0.00094 0.00000 0.02586 0.02687 4.99302 R17 4.54383 0.00155 0.00000 0.00186 0.00142 4.54525 R18 2.02465 -0.00188 0.00000 -0.00084 -0.00079 2.02385 R19 2.02479 -0.00501 0.00000 -0.00278 -0.00268 2.02211 R20 4.75170 0.00068 0.00000 0.01226 0.01196 4.76366 R21 4.15597 -0.00515 0.00000 -0.02300 -0.02294 4.13302 R22 4.69544 0.00095 0.00000 0.00248 0.00230 4.69773 R23 4.79204 0.00727 0.00000 0.06054 0.06049 4.85253 R24 4.62320 0.00556 0.00000 0.04442 0.04431 4.66751 R25 4.32252 0.00418 0.00000 0.03290 0.03254 4.35507 R26 4.44391 0.01101 0.00000 0.09505 0.09536 4.53927 R27 2.02634 -0.00059 0.00000 0.00038 0.00053 2.02687 R28 2.02790 -0.00136 0.00000 -0.00087 -0.00085 2.02705 R29 2.60781 -0.00828 0.00000 -0.00870 -0.00875 2.59906 R30 2.03273 0.00025 0.00000 0.00000 0.00000 2.03273 R31 2.61653 -0.01852 0.00000 -0.00367 -0.00386 2.61267 R32 2.02372 -0.00275 0.00000 -0.00097 -0.00084 2.02287 R33 2.02893 -0.00046 0.00000 -0.00035 -0.00037 2.02856 A1 2.06462 0.00189 0.00000 0.00642 0.00625 2.07086 A2 2.06668 0.00211 0.00000 0.00670 0.00656 2.07324 A3 2.15093 -0.00427 0.00000 -0.01505 -0.01569 2.13525 A4 2.12149 -0.00076 0.00000 -0.00056 -0.00188 2.11962 A5 2.10552 0.00055 0.00000 -0.00786 -0.01001 2.09551 A6 2.05069 -0.00094 0.00000 -0.00173 -0.00296 2.04772 A7 2.12619 0.00216 0.00000 0.00295 0.00225 2.12844 A8 2.10541 -0.00322 0.00000 -0.00755 -0.00853 2.09688 A9 2.05036 0.00041 0.00000 0.00121 0.00055 2.05091 A10 2.04795 -0.00101 0.00000 -0.00145 -0.00230 2.04565 A11 2.11929 -0.00059 0.00000 -0.00087 -0.00172 2.11757 A12 2.11408 0.00070 0.00000 -0.00226 -0.00338 2.11070 A13 2.06277 0.00078 0.00000 0.00452 0.00446 2.06723 A14 2.15777 -0.00230 0.00000 -0.01042 -0.01115 2.14661 A15 2.06190 0.00125 0.00000 0.00430 0.00424 2.06613 A16 2.12324 0.00032 0.00000 0.00014 -0.00137 2.12186 A17 2.10347 -0.00103 0.00000 -0.00842 -0.01001 2.09346 A18 2.05132 -0.00023 0.00000 -0.00140 -0.00289 2.04844 D1 0.05937 0.00491 0.00000 0.05442 0.05436 0.11373 D2 3.08583 -0.00716 0.00000 -0.05193 -0.05157 3.03426 D3 -3.12993 -0.00180 0.00000 0.00655 0.00685 -3.12308 D4 -0.10347 -0.01387 0.00000 -0.09980 -0.09908 -0.20255 D5 -0.03594 -0.00925 0.00000 -0.04702 -0.04689 -0.08282 D6 -3.12292 0.00508 0.00000 0.02799 0.02817 -3.09476 D7 -3.12977 -0.00252 0.00000 0.00091 0.00069 -3.12907 D8 0.06643 0.01181 0.00000 0.07592 0.07575 0.14218 D9 -0.03177 -0.00911 0.00000 -0.04163 -0.04164 -0.07341 D10 -3.13081 -0.00163 0.00000 0.00365 0.00332 -3.12749 D11 -3.10596 0.00712 0.00000 0.04090 0.04090 -3.06506 D12 0.07820 0.01460 0.00000 0.08618 0.08586 0.16405 D13 -3.11747 -0.00263 0.00000 0.01662 0.01686 -3.10061 D14 -0.08752 -0.01275 0.00000 -0.08796 -0.08756 -0.17508 D15 0.06666 0.00485 0.00000 0.06187 0.06179 0.12845 D16 3.09661 -0.00526 0.00000 -0.04271 -0.04263 3.05398 Item Value Threshold Converged? Maximum Force 0.018518 0.000450 NO RMS Force 0.006132 0.000300 NO Maximum Displacement 0.071855 0.001800 NO RMS Displacement 0.025405 0.001200 NO Predicted change in Energy=-1.067405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020454 -0.026274 0.025668 2 1 0 -0.016011 -0.013955 1.100718 3 6 0 1.187109 0.057246 -0.643507 4 1 0 2.122890 0.029308 -0.116651 5 1 0 1.219051 -0.051863 -1.709065 6 6 0 -1.229907 -0.013799 -0.632685 7 1 0 -2.161682 -0.067479 -0.107420 8 1 0 -1.260817 -0.068934 -1.700874 9 1 0 -2.411732 2.015315 -1.549492 10 6 0 -1.482600 2.123015 -1.024584 11 1 0 -1.534148 2.365833 0.018968 12 6 0 -0.280084 2.123795 -1.692103 13 1 0 -0.282759 1.944633 -2.752748 14 6 0 0.937885 2.243877 -1.048976 15 1 0 1.858490 2.278960 -1.594079 16 1 0 0.970813 2.502605 -0.007675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075130 0.000000 3 C 1.383104 2.120115 0.000000 4 H 2.148783 2.461454 1.074265 0.000000 5 H 2.132211 3.069478 1.071606 1.832838 0.000000 6 C 1.377084 2.116183 2.418083 3.392550 2.675339 7 H 2.145756 2.463000 3.393721 4.285675 3.740972 8 H 2.126327 3.066183 2.669510 3.737497 2.479940 9 H 3.516734 4.108653 4.196009 5.153644 4.181061 10 C 2.803630 3.351780 3.397052 4.267026 3.535184 11 H 2.830811 3.022964 3.629557 4.341851 4.051106 12 C 2.764225 3.526976 2.742778 3.555729 2.642192 13 H 3.416559 4.330869 3.189301 4.050263 2.707528 14 C 2.688282 3.260201 2.237828 2.679139 2.405243 15 H 3.386460 4.004140 2.508057 2.704373 2.419677 16 H 2.716422 2.921546 2.535912 2.730633 3.079230 6 7 8 9 10 6 C 0.000000 7 H 1.070976 0.000000 8 H 1.070057 1.830479 0.000000 9 H 2.520822 2.545609 2.385710 0.000000 10 C 2.187101 2.469940 2.304603 1.072573 0.000000 11 H 2.485933 2.516104 2.993435 1.831143 1.072669 12 C 2.567847 3.294437 2.402077 2.139165 1.375365 13 H 3.037632 3.817945 2.473356 2.446497 2.111395 14 C 3.157486 3.979474 3.257047 3.394509 2.423623 15 H 3.964746 4.886483 3.905648 4.278585 3.392864 16 H 3.400896 4.053123 3.802618 3.749167 2.682802 11 12 13 14 15 11 H 0.000000 12 C 2.135187 0.000000 13 H 3.070146 1.075674 0.000000 14 C 2.695612 1.382563 2.117158 0.000000 15 H 3.757587 2.146435 2.457486 1.070458 0.000000 16 H 2.508833 2.132027 3.068909 1.073468 1.831575 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 1.196811 -0.681331 0.320749 2 1 0 1.558194 -0.926364 1.303228 3 6 0 1.598423 0.510129 -0.255540 4 1 0 2.336451 1.136953 0.209704 5 1 0 1.333185 0.732150 -1.269785 6 6 0 0.268261 -1.509176 -0.269868 7 1 0 -0.046587 -2.425019 0.187398 8 1 0 -0.074100 -1.309815 -1.263883 9 1 0 -2.233443 -1.199635 -0.255564 10 6 0 -1.600823 -0.506942 0.264418 11 1 0 -1.453855 -0.669953 1.314392 12 6 0 -1.139975 0.636771 -0.344817 13 1 0 -1.371268 0.792680 -1.383696 14 6 0 -0.310384 1.544448 0.287151 15 1 0 0.005102 2.446135 -0.195871 16 1 0 -0.127559 1.459470 1.341516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6193022 3.8056010 2.4212010 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 230.1984008272 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) = -231.594992514 A.U. after 13 cycles Convg = 0.9059D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003785423 -0.032161283 0.001302381 2 1 0.000111419 0.000993357 0.000033675 3 6 -0.015720853 0.026451171 0.001920934 4 1 -0.001051213 -0.000320486 -0.001138420 5 1 0.002918698 -0.011646771 0.002478814 6 6 -0.002669823 0.025518920 0.000811816 7 1 -0.000471400 -0.009391482 0.000228497 8 1 -0.002855568 -0.020190401 0.002544860 9 1 -0.000254667 0.005321474 -0.000239215 10 6 0.011537718 -0.029761332 0.005823368 11 1 -0.001090740 0.008552405 -0.003038895 12 6 0.010381347 0.048210765 -0.004971077 13 1 -0.000096520 -0.000892370 -0.000022762 14 6 -0.006364209 -0.023556939 -0.001138334 15 1 0.000309495 0.006467828 -0.001286520 16 1 0.001530893 0.006405142 -0.003309123 ------------------------------------------------------------------- Cartesian Forces: Max 0.048210765 RMS 0.012617302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011669369 RMS 0.004583472 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03892 0.00614 0.01075 0.01188 0.01524 Eigenvalues --- 0.01661 0.01836 0.02124 0.02205 0.02291 Eigenvalues --- 0.02450 0.02734 0.02966 0.03298 0.03469 Eigenvalues --- 0.03792 0.07064 0.09904 0.10565 0.10908 Eigenvalues --- 0.11867 0.12280 0.12362 0.12452 0.15170 Eigenvalues --- 0.15456 0.16958 0.17924 0.28072 0.35956 Eigenvalues --- 0.36865 0.37642 0.38383 0.38625 0.38986 Eigenvalues --- 0.39055 0.39559 0.39980 0.40195 0.45547 Eigenvalues --- 0.47005 0.500461000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00057 0.11894 -0.13047 0.15994 -0.00363 R6 R7 R8 R9 R10 1 0.01503 -0.10536 0.03213 0.00905 0.00439 R11 R12 R13 R14 R15 1 -0.13566 -0.34680 -0.13577 -0.11087 -0.25491 R16 R17 R18 R19 R20 1 0.02752 -0.05699 -0.00130 -0.00397 0.21384 R21 R22 R23 R24 R25 1 0.38569 0.11346 0.14448 0.14493 0.08501 R26 R27 R28 R29 R30 1 -0.02189 -0.00748 -0.00565 -0.12455 0.00060 R31 R32 R33 A1 A2 1 0.12305 0.00099 0.00504 -0.01780 0.02800 A3 A4 A5 A6 A7 1 -0.01295 -0.01616 -0.03829 0.00502 0.03053 A8 A9 A10 A11 A12 1 0.03989 -0.03382 -0.01299 0.01382 0.03686 A13 A14 A15 A16 A17 1 0.01836 0.01136 -0.02799 -0.02067 -0.04126 A18 D1 D2 D3 D4 1 0.00880 0.16582 -0.09869 0.13328 -0.13123 D5 D6 D7 D8 D9 1 0.20256 -0.13444 0.23755 -0.09946 0.19534 D10 D11 D12 D13 D14 1 0.17332 -0.10667 -0.12869 0.21650 -0.07411 D15 D16 1 0.19230 -0.09831 RFO step: Lambda0=3.529698317D-04 Lambda=-2.41601999D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.02323404 RMS(Int)= 0.00076931 Iteration 2 RMS(Cart)= 0.00057464 RMS(Int)= 0.00054827 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00054827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03170 0.00005 0.00000 -0.00022 -0.00022 2.03148 R2 2.61369 -0.00972 0.00000 -0.00075 -0.00090 2.61278 R3 2.60231 -0.00196 0.00000 -0.00066 -0.00081 2.60150 R4 5.29809 -0.00485 0.00000 -0.03605 -0.03599 5.26211 R5 5.34946 -0.00143 0.00000 -0.01265 -0.01236 5.33710 R6 5.22363 0.00992 0.00000 0.06070 0.06070 5.28433 R7 5.08012 0.00305 0.00000 0.01413 0.01429 5.09440 R8 5.13329 0.00285 0.00000 0.03532 0.03539 5.16868 R9 2.03007 -0.00022 0.00000 0.00121 0.00130 2.03137 R10 2.02504 -0.00175 0.00000 -0.00054 -0.00046 2.02458 R11 5.18310 -0.00340 0.00000 -0.02661 -0.02709 5.15601 R12 4.22888 -0.00347 0.00000 -0.07909 -0.07891 4.14997 R13 4.73954 0.00540 0.00000 0.01281 0.01273 4.75227 R14 4.79218 -0.00432 0.00000 -0.05007 -0.05008 4.74210 R15 5.06284 -0.00216 0.00000 -0.06800 -0.06816 4.99468 R16 4.99302 0.00198 0.00000 0.03622 0.03699 5.03001 R17 4.54525 0.00092 0.00000 0.00155 0.00110 4.54635 R18 2.02385 -0.00110 0.00000 0.00005 0.00007 2.02392 R19 2.02211 -0.00314 0.00000 -0.00136 -0.00128 2.02083 R20 4.76366 0.00028 0.00000 -0.00117 -0.00137 4.76229 R21 4.13302 -0.00466 0.00000 -0.04169 -0.04154 4.09148 R22 4.69773 0.00026 0.00000 -0.00878 -0.00894 4.68879 R23 4.85253 0.00610 0.00000 0.05335 0.05327 4.90579 R24 4.66751 0.00448 0.00000 0.03533 0.03529 4.70280 R25 4.35507 0.00321 0.00000 0.03036 0.03008 4.38515 R26 4.53927 0.01019 0.00000 0.11010 0.11038 4.64965 R27 2.02687 -0.00034 0.00000 0.00066 0.00077 2.02764 R28 2.02705 -0.00079 0.00000 -0.00022 -0.00020 2.02685 R29 2.59906 -0.00457 0.00000 -0.00196 -0.00198 2.59708 R30 2.03273 0.00017 0.00000 -0.00008 -0.00008 2.03264 R31 2.61267 -0.01100 0.00000 -0.00103 -0.00109 2.61158 R32 2.02287 -0.00131 0.00000 0.00089 0.00092 2.02380 R33 2.02856 -0.00021 0.00000 -0.00010 -0.00011 2.02845 A1 2.07086 0.00131 0.00000 0.00386 0.00368 2.07454 A2 2.07324 0.00137 0.00000 0.00305 0.00290 2.07614 A3 2.13525 -0.00311 0.00000 -0.01077 -0.01141 2.12384 A4 2.11962 -0.00083 0.00000 -0.00519 -0.00620 2.11341 A5 2.09551 0.00006 0.00000 -0.00534 -0.00696 2.08855 A6 2.04772 -0.00107 0.00000 -0.00663 -0.00762 2.04010 A7 2.12844 0.00127 0.00000 -0.00208 -0.00313 2.12531 A8 2.09688 -0.00250 0.00000 -0.00666 -0.00798 2.08890 A9 2.05091 -0.00004 0.00000 -0.00095 -0.00200 2.04891 A10 2.04565 -0.00110 0.00000 -0.00369 -0.00480 2.04085 A11 2.11757 -0.00058 0.00000 -0.00320 -0.00431 2.11326 A12 2.11070 0.00006 0.00000 -0.00450 -0.00581 2.10489 A13 2.06723 0.00049 0.00000 0.00238 0.00223 2.06945 A14 2.14661 -0.00177 0.00000 -0.00850 -0.00919 2.13742 A15 2.06613 0.00084 0.00000 0.00256 0.00241 2.06855 A16 2.12186 -0.00013 0.00000 -0.00496 -0.00613 2.11573 A17 2.09346 -0.00084 0.00000 -0.00551 -0.00670 2.08676 A18 2.04844 -0.00058 0.00000 -0.00613 -0.00733 2.04111 D1 0.11373 0.00439 0.00000 0.04811 0.04800 0.16173 D2 3.03426 -0.00559 0.00000 -0.04478 -0.04450 2.98976 D3 -3.12308 -0.00090 0.00000 0.00057 0.00065 -3.12243 D4 -0.20255 -0.01088 0.00000 -0.09233 -0.09185 -0.29440 D5 -0.08282 -0.00738 0.00000 -0.05448 -0.05430 -0.13712 D6 -3.09476 0.00431 0.00000 0.03556 0.03557 -3.05918 D7 -3.12907 -0.00208 0.00000 -0.00691 -0.00695 -3.13602 D8 0.14218 0.00961 0.00000 0.08313 0.08292 0.22510 D9 -0.07341 -0.00727 0.00000 -0.04968 -0.04962 -0.12303 D10 -3.12749 -0.00140 0.00000 -0.00136 -0.00149 -3.12898 D11 -3.06506 0.00580 0.00000 0.04224 0.04212 -3.02294 D12 0.16405 0.01167 0.00000 0.09056 0.09025 0.25430 D13 -3.10061 -0.00151 0.00000 0.00527 0.00527 -3.09534 D14 -0.17508 -0.01010 0.00000 -0.08662 -0.08632 -0.26140 D15 0.12845 0.00437 0.00000 0.05357 0.05338 0.18183 D16 3.05398 -0.00422 0.00000 -0.03831 -0.03820 3.01578 Item Value Threshold Converged? Maximum Force 0.011669 0.000450 NO RMS Force 0.004583 0.000300 NO Maximum Displacement 0.074313 0.001800 NO RMS Displacement 0.023351 0.001200 NO Predicted change in Energy=-8.735465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030245 -0.036612 0.032881 2 1 0 -0.024957 -0.017458 1.107710 3 6 0 1.170086 0.083651 -0.642691 4 1 0 2.108020 0.046651 -0.118825 5 1 0 1.200298 -0.073007 -1.702106 6 6 0 -1.237577 -0.013271 -0.628162 7 1 0 -2.168352 -0.101274 -0.105682 8 1 0 -1.260212 -0.108259 -1.693073 9 1 0 -2.398701 2.026080 -1.546708 10 6 0 -1.466115 2.103469 -1.021752 11 1 0 -1.513699 2.366639 0.016933 12 6 0 -0.271503 2.144830 -1.699935 13 1 0 -0.277747 1.982741 -2.763263 14 6 0 0.946522 2.229523 -1.052533 15 1 0 1.863111 2.302769 -1.601556 16 1 0 0.977116 2.505809 -0.015743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075013 0.000000 3 C 1.382626 2.121851 0.000000 4 H 2.145256 2.461318 1.074953 0.000000 5 H 2.127378 3.065844 1.071361 1.828949 0.000000 6 C 1.376653 2.117479 2.409658 3.384677 2.664613 7 H 2.143568 2.464445 3.386406 4.278950 3.727891 8 H 2.120582 3.062431 2.654521 3.721188 2.460780 9 H 3.515592 4.105684 4.162514 5.125185 4.169305 10 C 2.784587 3.333148 3.342591 4.221400 3.508517 11 H 2.824271 3.014974 3.584668 4.303211 4.033949 12 C 2.796345 3.552343 2.728443 3.544629 2.661767 13 H 3.457957 4.364531 3.193680 4.053811 2.745318 14 C 2.695842 3.264865 2.196068 2.643069 2.405824 15 H 3.424746 4.035886 2.514795 2.710819 2.468551 16 H 2.735149 2.938225 2.509412 2.708694 3.089324 6 7 8 9 10 6 C 0.000000 7 H 1.071014 0.000000 8 H 1.069379 1.828818 0.000000 9 H 2.520097 2.579777 2.423423 0.000000 10 C 2.165117 2.488617 2.320519 1.072979 0.000000 11 H 2.481201 2.556208 3.018856 1.828710 1.072561 12 C 2.596035 3.344347 2.460488 2.136013 1.374315 13 H 3.076361 3.870431 2.546139 2.445471 2.111790 14 C 3.159194 4.003946 3.277986 3.387642 2.416125 15 H 3.990716 4.926435 3.946718 4.271137 3.385210 16 H 3.409646 4.086433 3.827848 3.737664 2.672697 11 12 13 14 15 11 H 0.000000 12 C 2.130701 0.000000 13 H 3.066666 1.075629 0.000000 14 C 2.686122 1.381987 2.118096 0.000000 15 H 3.745189 2.142709 2.456676 1.070947 0.000000 16 H 2.494914 2.127407 3.065477 1.073408 1.827845 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 1.259690 -0.589522 0.313811 2 1 0 1.642489 -0.798838 1.296310 3 6 0 1.517555 0.644469 -0.254015 4 1 0 2.208408 1.331214 0.200546 5 1 0 1.265976 0.818705 -1.280740 6 6 0 0.394331 -1.487333 -0.269510 7 1 0 0.189749 -2.441530 0.171766 8 1 0 0.065947 -1.329628 -1.274928 9 1 0 -2.122974 -1.373633 -0.235858 10 6 0 -1.524068 -0.639647 0.267987 11 1 0 -1.372298 -0.776122 1.320949 12 6 0 -1.208171 0.553998 -0.335472 13 1 0 -1.475171 0.695007 -1.367850 14 6 0 -0.427168 1.513095 0.281014 15 1 0 -0.227874 2.453787 -0.190481 16 1 0 -0.247264 1.450675 1.337396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6109670 3.8419348 2.4293738 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 230.4695620629 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) = -231.603645703 A.U. after 14 cycles Convg = 0.2665D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001625500 -0.024724256 0.001542152 2 1 0.000093780 0.000875982 0.000051172 3 6 -0.010666860 0.022037324 0.000583136 4 1 -0.001065820 0.000351212 -0.001337868 5 1 0.003047823 -0.009212047 0.001923900 6 6 -0.002070099 0.020506876 0.000676551 7 1 -0.000664928 -0.006970826 0.000095440 8 1 -0.003132786 -0.016685298 0.001686787 9 1 -0.000234004 0.003870536 0.000169971 10 6 0.008407792 -0.023218145 0.004418438 11 1 -0.001286136 0.006232085 -0.002363064 12 6 0.007121251 0.038175511 -0.004351578 13 1 -0.000025399 -0.000783580 -0.000019109 14 6 -0.003447108 -0.020057484 0.000456325 15 1 0.000559739 0.004542973 -0.000865963 16 1 0.001737257 0.005059138 -0.002666290 ------------------------------------------------------------------- Cartesian Forces: Max 0.038175511 RMS 0.009971857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008936252 RMS 0.003414479 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03895 0.00655 0.01077 0.01187 0.01527 Eigenvalues --- 0.01619 0.01833 0.02179 0.02204 0.02284 Eigenvalues --- 0.02465 0.02734 0.03003 0.03306 0.03475 Eigenvalues --- 0.03791 0.07047 0.09804 0.10469 0.10819 Eigenvalues --- 0.11827 0.12177 0.12283 0.12346 0.15126 Eigenvalues --- 0.15412 0.16942 0.17906 0.28038 0.35923 Eigenvalues --- 0.36818 0.37606 0.38330 0.38559 0.38951 Eigenvalues --- 0.39054 0.39533 0.39945 0.40176 0.45524 Eigenvalues --- 0.46916 0.500991000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00054 0.11968 -0.12989 0.16073 -0.00362 R6 R7 R8 R9 R10 1 0.01675 -0.10448 0.03278 0.00868 0.00453 R11 R12 R13 R14 R15 1 -0.13986 -0.34966 -0.13566 -0.11213 -0.25667 R16 R17 R18 R19 R20 1 0.03123 -0.05783 -0.00073 -0.00404 0.21316 R21 R22 R23 R24 R25 1 0.38385 0.11234 0.14618 0.14443 0.08687 R26 R27 R28 R29 R30 1 -0.01678 -0.00722 -0.00527 -0.12486 0.00060 R31 R32 R33 A1 A2 1 0.12321 0.00088 0.00498 -0.01891 0.02685 A3 A4 A5 A6 A7 1 -0.01223 -0.02267 -0.04625 -0.00217 0.03863 A8 A9 A10 A11 A12 1 0.04915 -0.02559 -0.00571 0.02139 0.04487 A13 A14 A15 A16 A17 1 0.01912 0.01050 -0.02718 -0.02856 -0.04849 A18 D1 D2 D3 D4 1 0.00029 0.16525 -0.09888 0.13231 -0.13182 D5 D6 D7 D8 D9 1 0.19962 -0.13282 0.23622 -0.09622 0.19198 D10 D11 D12 D13 D14 1 0.17290 -0.10498 -0.12406 0.21426 -0.07621 D15 D16 1 0.19175 -0.09871 RFO step: Lambda0=8.493710345D-05 Lambda=-1.75000784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.02192647 RMS(Int)= 0.00071347 Iteration 2 RMS(Cart)= 0.00053034 RMS(Int)= 0.00049990 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00049990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03148 0.00007 0.00000 -0.00003 -0.00003 2.03145 R2 2.61278 -0.00535 0.00000 0.00084 0.00078 2.61356 R3 2.60150 -0.00075 0.00000 0.00294 0.00286 2.60436 R4 5.26211 -0.00373 0.00000 -0.04243 -0.04241 5.21969 R5 5.33710 -0.00093 0.00000 -0.01413 -0.01391 5.32318 R6 5.28433 0.00710 0.00000 0.05174 0.05164 5.33597 R7 5.09440 0.00227 0.00000 0.00896 0.00902 5.10343 R8 5.16868 0.00262 0.00000 0.03286 0.03289 5.20157 R9 2.03137 -0.00003 0.00000 0.00093 0.00097 2.03234 R10 2.02458 -0.00100 0.00000 0.00028 0.00037 2.02495 R11 5.15601 -0.00247 0.00000 -0.02398 -0.02441 5.13160 R12 4.14997 -0.00356 0.00000 -0.07474 -0.07455 4.07542 R13 4.75227 0.00341 0.00000 0.00105 0.00108 4.75335 R14 4.74210 -0.00362 0.00000 -0.04841 -0.04838 4.69372 R15 4.99468 -0.00269 0.00000 -0.07163 -0.07171 4.92297 R16 5.03001 0.00237 0.00000 0.04421 0.04484 5.07485 R17 4.54635 0.00050 0.00000 0.00125 0.00081 4.54716 R18 2.02392 -0.00041 0.00000 0.00111 0.00110 2.02502 R19 2.02083 -0.00182 0.00000 -0.00008 0.00000 2.02083 R20 4.76229 -0.00008 0.00000 -0.01206 -0.01217 4.75012 R21 4.09148 -0.00399 0.00000 -0.05289 -0.05270 4.03877 R22 4.68879 -0.00022 0.00000 -0.01875 -0.01889 4.66991 R23 4.90579 0.00478 0.00000 0.04722 0.04708 4.95287 R24 4.70280 0.00323 0.00000 0.02165 0.02168 4.72449 R25 4.38515 0.00247 0.00000 0.03042 0.03016 4.41530 R26 4.64965 0.00893 0.00000 0.12246 0.12271 4.77236 R27 2.02764 -0.00012 0.00000 0.00098 0.00103 2.02867 R28 2.02685 -0.00038 0.00000 0.00037 0.00039 2.02723 R29 2.59708 -0.00226 0.00000 0.00233 0.00235 2.59943 R30 2.03264 0.00014 0.00000 -0.00008 -0.00008 2.03256 R31 2.61158 -0.00631 0.00000 0.00057 0.00056 2.61214 R32 2.02380 -0.00044 0.00000 0.00202 0.00201 2.02580 R33 2.02845 -0.00007 0.00000 0.00011 0.00008 2.02853 A1 2.07454 0.00079 0.00000 0.00147 0.00129 2.07583 A2 2.07614 0.00083 0.00000 0.00039 0.00023 2.07637 A3 2.12384 -0.00214 0.00000 -0.00775 -0.00842 2.11542 A4 2.11341 -0.00072 0.00000 -0.00718 -0.00790 2.10552 A5 2.08855 -0.00020 0.00000 -0.00372 -0.00493 2.08362 A6 2.04010 -0.00110 0.00000 -0.01013 -0.01087 2.02923 A7 2.12531 0.00060 0.00000 -0.00630 -0.00744 2.11787 A8 2.08890 -0.00177 0.00000 -0.00532 -0.00673 2.08217 A9 2.04891 -0.00050 0.00000 -0.00573 -0.00694 2.04197 A10 2.04085 -0.00120 0.00000 -0.00743 -0.00860 2.03225 A11 2.11326 -0.00058 0.00000 -0.00557 -0.00671 2.10654 A12 2.10489 -0.00022 0.00000 -0.00562 -0.00691 2.09799 A13 2.06945 0.00029 0.00000 0.00071 0.00050 2.06995 A14 2.13742 -0.00131 0.00000 -0.00760 -0.00829 2.12913 A15 2.06855 0.00049 0.00000 0.00106 0.00086 2.06941 A16 2.11573 -0.00030 0.00000 -0.00725 -0.00810 2.10763 A17 2.08676 -0.00066 0.00000 -0.00362 -0.00448 2.08227 A18 2.04111 -0.00079 0.00000 -0.00973 -0.01065 2.03046 D1 0.16173 0.00357 0.00000 0.04220 0.04208 0.20381 D2 2.98976 -0.00412 0.00000 -0.03758 -0.03735 2.95241 D3 -3.12243 -0.00054 0.00000 -0.00595 -0.00596 -3.12839 D4 -0.29440 -0.00824 0.00000 -0.08573 -0.08540 -0.37980 D5 -0.13712 -0.00564 0.00000 -0.05535 -0.05511 -0.19223 D6 -3.05918 0.00344 0.00000 0.03892 0.03882 -3.02036 D7 -3.13602 -0.00151 0.00000 -0.00725 -0.00713 3.14004 D8 0.22510 0.00756 0.00000 0.08702 0.08680 0.31191 D9 -0.12303 -0.00556 0.00000 -0.05228 -0.05215 -0.17518 D10 -3.12898 -0.00103 0.00000 -0.00171 -0.00169 -3.13066 D11 -3.02294 0.00441 0.00000 0.04031 0.04014 -2.98280 D12 0.25430 0.00894 0.00000 0.09088 0.09059 0.34490 D13 -3.09534 -0.00102 0.00000 -0.00589 -0.00600 -3.10134 D14 -0.26140 -0.00779 0.00000 -0.08551 -0.08526 -0.34666 D15 0.18183 0.00352 0.00000 0.04468 0.04447 0.22630 D16 3.01578 -0.00325 0.00000 -0.03494 -0.03479 2.98098 Item Value Threshold Converged? Maximum Force 0.008936 0.000450 NO RMS Force 0.003414 0.000300 NO Maximum Displacement 0.079459 0.001800 NO RMS Displacement 0.022010 0.001200 NO Predicted change in Energy=-6.695619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039367 -0.045029 0.036255 2 1 0 -0.033507 -0.016196 1.110847 3 6 0 1.155133 0.108281 -0.643787 4 1 0 2.093360 0.066998 -0.119709 5 1 0 1.190487 -0.091506 -1.695963 6 6 0 -1.247565 -0.009576 -0.625820 7 1 0 -2.174325 -0.129516 -0.101374 8 1 0 -1.267845 -0.150307 -1.685702 9 1 0 -2.386559 2.034129 -1.544747 10 6 0 -1.452057 2.081292 -1.018495 11 1 0 -1.499794 2.363639 0.015346 12 6 0 -0.263102 2.166563 -1.704991 13 1 0 -0.272282 2.020939 -2.770633 14 6 0 0.955856 2.215924 -1.055055 15 1 0 1.868303 2.319243 -1.608199 16 1 0 0.989310 2.507405 -0.022476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074995 0.000000 3 C 1.383037 2.122993 0.000000 4 H 2.141355 2.458607 1.075469 0.000000 5 H 2.124919 3.063007 1.071559 1.823425 0.000000 6 C 1.378166 2.118960 2.405653 3.379910 2.663835 7 H 2.141057 2.462809 3.381723 4.272247 3.723724 8 H 2.117871 3.059781 2.650146 3.714466 2.459057 9 H 3.511663 4.097910 4.130884 5.096078 4.163706 10 C 2.762142 3.308449 3.290990 4.175545 3.487557 11 H 2.816908 3.002289 3.545382 4.266563 4.024168 12 C 2.823674 3.570168 2.715524 3.531884 2.685494 13 H 3.493007 4.390082 3.196756 4.054818 2.785145 14 C 2.700618 3.263791 2.156620 2.605124 2.406251 15 H 3.454449 4.057631 2.515364 2.709033 2.505763 16 H 2.752553 2.949431 2.483812 2.680293 3.097639 6 7 8 9 10 6 C 0.000000 7 H 1.071594 0.000000 8 H 1.069377 1.825440 0.000000 9 H 2.513656 2.609546 2.458282 0.000000 10 C 2.137227 2.500091 2.336478 1.073527 0.000000 11 H 2.471207 2.585429 3.044222 1.824505 1.072765 12 C 2.620947 3.390626 2.525424 2.133609 1.375559 13 H 3.110369 3.920098 2.623458 2.444001 2.113173 14 C 3.161038 4.025995 3.307811 3.382985 2.411951 15 H 4.012119 4.960825 3.992507 4.264876 3.380704 16 H 3.420940 4.119244 3.863225 3.733336 2.670936 11 12 13 14 15 11 H 0.000000 12 C 2.127864 0.000000 13 H 3.063643 1.075585 0.000000 14 C 2.682871 1.382285 2.118857 0.000000 15 H 3.739244 2.139057 2.454047 1.072008 0.000000 16 H 2.493540 2.124986 3.062782 1.073452 1.822786 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 1.316558 -0.479488 0.306319 2 1 0 1.714948 -0.646668 1.290671 3 6 0 1.422083 0.780951 -0.253101 4 1 0 2.050997 1.528946 0.195900 5 1 0 1.189986 0.916903 -1.290351 6 6 0 0.526221 -1.451622 -0.267844 7 1 0 0.443927 -2.429378 0.162895 8 1 0 0.219469 -1.342531 -1.286455 9 1 0 -1.984844 -1.554836 -0.219178 10 6 0 -1.429264 -0.777033 0.269508 11 1 0 -1.277280 -0.889782 1.325450 12 6 0 -1.272692 0.453644 -0.324699 13 1 0 -1.573056 0.571955 -1.350695 14 6 0 -0.552268 1.469823 0.274537 15 1 0 -0.473487 2.433154 -0.189132 16 1 0 -0.374497 1.434583 1.332580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6033926 3.8789420 2.4370501 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 230.7050133475 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) = -231.610276629 A.U. after 14 cycles Convg = 0.5969D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539377 -0.017742468 0.001235774 2 1 0.000091743 0.000687221 0.000064016 3 6 -0.006832638 0.016996430 -0.000015672 4 1 -0.000943398 0.000749236 -0.001295833 5 1 0.002711348 -0.006814326 0.001434459 6 6 -0.001278947 0.015756543 0.000389394 7 1 -0.000750073 -0.004614146 -0.000051274 8 1 -0.003056662 -0.013065866 0.001055176 9 1 -0.000217329 0.002544894 0.000405248 10 6 0.005789805 -0.017262769 0.003272045 11 1 -0.001264536 0.004127669 -0.001746257 12 6 0.004809623 0.028517372 -0.003291194 13 1 0.000028241 -0.000586112 -0.000044934 14 6 -0.001783874 -0.015786102 0.001046975 15 1 0.000551236 0.002779384 -0.000452594 16 1 0.001606083 0.003713040 -0.002005330 ------------------------------------------------------------------- Cartesian Forces: Max 0.028517372 RMS 0.007451201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007311379 RMS 0.002449287 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03878 0.00688 0.01078 0.01186 0.01527 Eigenvalues --- 0.01585 0.01825 0.02193 0.02216 0.02278 Eigenvalues --- 0.02483 0.02733 0.03019 0.03315 0.03497 Eigenvalues --- 0.03787 0.06972 0.09663 0.10341 0.10695 Eigenvalues --- 0.11773 0.12047 0.12194 0.12225 0.15065 Eigenvalues --- 0.15348 0.16922 0.17882 0.27991 0.35883 Eigenvalues --- 0.36749 0.37555 0.38256 0.38490 0.38912 Eigenvalues --- 0.39053 0.39505 0.39890 0.40144 0.45495 Eigenvalues --- 0.46802 0.500941000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00052 0.12028 -0.12942 0.16261 -0.00306 R6 R7 R8 R9 R10 1 0.01722 -0.10416 0.03225 0.00815 0.00472 R11 R12 R13 R14 R15 1 -0.14349 -0.35078 -0.13533 -0.11227 -0.25653 R16 R17 R18 R19 R20 1 0.03320 -0.05912 -0.00008 -0.00417 0.21278 R21 R22 R23 R24 R25 1 0.38375 0.11155 0.14690 0.14325 0.08836 R26 R27 R28 R29 R30 1 -0.01487 -0.00686 -0.00482 -0.12531 0.00062 R31 R32 R33 A1 A2 1 0.12328 0.00056 0.00487 -0.01997 0.02571 A3 A4 A5 A6 A7 1 -0.01153 -0.02808 -0.05324 -0.00830 0.04732 A8 A9 A10 A11 A12 1 0.05900 -0.01650 0.00202 0.02917 0.05284 A13 A14 A15 A16 A17 1 0.01985 0.00970 -0.02634 -0.03524 -0.05481 A18 D1 D2 D3 D4 1 -0.00706 0.16346 -0.09851 0.13114 -0.13082 D5 D6 D7 D8 D9 1 0.19759 -0.13207 0.23480 -0.09487 0.18955 D10 D11 D12 D13 D14 1 0.17219 -0.10393 -0.12129 0.21209 -0.07614 D15 D16 1 0.18999 -0.09823 RFO step: Lambda0=2.269762525D-05 Lambda=-1.15805420D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.02124099 RMS(Int)= 0.00066059 Iteration 2 RMS(Cart)= 0.00049860 RMS(Int)= 0.00043290 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00043290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03145 0.00008 0.00000 0.00017 0.00017 2.03162 R2 2.61356 -0.00271 0.00000 0.00214 0.00213 2.61569 R3 2.60436 -0.00001 0.00000 0.00492 0.00489 2.60925 R4 5.21969 -0.00272 0.00000 -0.04613 -0.04613 5.17356 R5 5.32318 -0.00058 0.00000 -0.01759 -0.01745 5.30574 R6 5.33597 0.00475 0.00000 0.04262 0.04247 5.37844 R7 5.10343 0.00149 0.00000 0.00066 0.00067 5.10410 R8 5.20157 0.00209 0.00000 0.02646 0.02648 5.22805 R9 2.03234 0.00005 0.00000 0.00059 0.00061 2.03296 R10 2.02495 -0.00053 0.00000 0.00093 0.00102 2.02598 R11 5.13160 -0.00165 0.00000 -0.02202 -0.02241 5.10919 R12 4.07542 -0.00310 0.00000 -0.07332 -0.07312 4.00231 R13 4.75335 0.00187 0.00000 -0.01372 -0.01363 4.73972 R14 4.69372 -0.00280 0.00000 -0.04826 -0.04822 4.64551 R15 4.92297 -0.00261 0.00000 -0.07769 -0.07773 4.84524 R16 5.07485 0.00230 0.00000 0.05013 0.05067 5.12552 R17 4.54716 0.00019 0.00000 -0.00034 -0.00076 4.54640 R18 2.02502 0.00011 0.00000 0.00207 0.00202 2.02704 R19 2.02083 -0.00090 0.00000 0.00113 0.00122 2.02205 R20 4.75012 -0.00033 0.00000 -0.02086 -0.02090 4.72922 R21 4.03877 -0.00323 0.00000 -0.05902 -0.05881 3.97996 R22 4.66991 -0.00054 0.00000 -0.02893 -0.02904 4.64087 R23 4.95287 0.00345 0.00000 0.04118 0.04096 4.99383 R24 4.72449 0.00194 0.00000 0.00323 0.00333 4.72781 R25 4.41530 0.00185 0.00000 0.03205 0.03177 4.44707 R26 4.77236 0.00731 0.00000 0.13239 0.13263 4.90499 R27 2.02867 0.00006 0.00000 0.00123 0.00125 2.02993 R28 2.02723 -0.00013 0.00000 0.00078 0.00080 2.02803 R29 2.59943 -0.00074 0.00000 0.00520 0.00527 2.60470 R30 2.03256 0.00012 0.00000 -0.00001 -0.00001 2.03255 R31 2.61214 -0.00338 0.00000 0.00200 0.00201 2.61415 R32 2.02580 -0.00001 0.00000 0.00247 0.00242 2.02822 R33 2.02853 0.00003 0.00000 0.00029 0.00026 2.02879 A1 2.07583 0.00037 0.00000 -0.00088 -0.00109 2.07474 A2 2.07637 0.00045 0.00000 -0.00168 -0.00185 2.07452 A3 2.11542 -0.00133 0.00000 -0.00548 -0.00616 2.10925 A4 2.10552 -0.00052 0.00000 -0.00778 -0.00827 2.09725 A5 2.08362 -0.00030 0.00000 -0.00259 -0.00350 2.08012 A6 2.02923 -0.00098 0.00000 -0.01208 -0.01260 2.01664 A7 2.11787 0.00019 0.00000 -0.00909 -0.01008 2.10779 A8 2.08217 -0.00111 0.00000 -0.00358 -0.00488 2.07730 A9 2.04197 -0.00080 0.00000 -0.01114 -0.01228 2.02969 A10 2.03225 -0.00116 0.00000 -0.01097 -0.01204 2.02021 A11 2.10654 -0.00050 0.00000 -0.00733 -0.00833 2.09822 A12 2.09799 -0.00030 0.00000 -0.00593 -0.00702 2.09097 A13 2.06995 0.00014 0.00000 -0.00075 -0.00098 2.06897 A14 2.12913 -0.00090 0.00000 -0.00711 -0.00784 2.12129 A15 2.06941 0.00022 0.00000 -0.00034 -0.00057 2.06884 A16 2.10763 -0.00031 0.00000 -0.00807 -0.00867 2.09896 A17 2.08227 -0.00048 0.00000 -0.00238 -0.00301 2.07927 A18 2.03046 -0.00081 0.00000 -0.01195 -0.01265 2.01781 D1 0.20381 0.00264 0.00000 0.03717 0.03708 0.24090 D2 2.95241 -0.00280 0.00000 -0.03064 -0.03044 2.92197 D3 -3.12839 -0.00042 0.00000 -0.01172 -0.01177 -3.14016 D4 -0.37980 -0.00587 0.00000 -0.07954 -0.07929 -0.45909 D5 -0.19223 -0.00399 0.00000 -0.05001 -0.04973 -0.24196 D6 -3.02036 0.00255 0.00000 0.04012 0.03998 -2.98038 D7 3.14004 -0.00092 0.00000 -0.00118 -0.00097 3.13907 D8 0.31191 0.00563 0.00000 0.08895 0.08874 0.40065 D9 -0.17518 -0.00398 0.00000 -0.05005 -0.04987 -0.22505 D10 -3.13066 -0.00066 0.00000 0.00140 0.00153 -3.12914 D11 -2.98280 0.00309 0.00000 0.03651 0.03633 -2.94648 D12 0.34490 0.00642 0.00000 0.08797 0.08773 0.43263 D13 -3.10134 -0.00080 0.00000 -0.01547 -0.01564 -3.11698 D14 -0.34666 -0.00569 0.00000 -0.08420 -0.08400 -0.43067 D15 0.22630 0.00253 0.00000 0.03601 0.03580 0.26210 D16 2.98098 -0.00236 0.00000 -0.03272 -0.03256 2.94842 Item Value Threshold Converged? Maximum Force 0.007311 0.000450 NO RMS Force 0.002449 0.000300 NO Maximum Displacement 0.084219 0.001800 NO RMS Displacement 0.021315 0.001200 NO Predicted change in Energy=-4.725214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047318 -0.051501 0.036113 2 1 0 -0.040910 -0.009225 1.110347 3 6 0 1.142503 0.131383 -0.647102 4 1 0 2.079846 0.090778 -0.120726 5 1 0 1.187864 -0.107838 -1.691188 6 6 0 -1.258281 -0.003958 -0.625543 7 1 0 -2.179412 -0.148159 -0.095143 8 1 0 -1.282534 -0.194873 -1.678115 9 1 0 -2.375387 2.038513 -1.543895 10 6 0 -1.440306 2.057702 -1.015557 11 1 0 -1.492630 2.355495 0.014159 12 6 0 -0.255262 2.188625 -1.707204 13 1 0 -0.266429 2.059587 -2.774955 14 6 0 0.965092 2.201900 -1.055891 15 1 0 1.874011 2.327601 -1.612678 16 1 0 1.005197 2.506253 -0.027127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075084 0.000000 3 C 1.384162 2.123409 0.000000 4 H 2.137679 2.454211 1.075794 0.000000 5 H 2.124245 3.060752 1.072100 1.816984 0.000000 6 C 1.380753 2.120220 2.404693 3.377412 2.670209 7 H 2.138316 2.458800 3.379042 4.266032 3.726598 8 H 2.117756 3.058041 2.655228 3.716538 2.471965 9 H 3.504924 4.085097 4.100846 5.066378 4.162365 10 C 2.737729 3.278713 3.243049 4.130495 3.471789 11 H 2.807675 2.983457 3.511106 4.231988 4.020108 12 C 2.846148 3.579816 2.703666 3.517187 2.712307 13 H 3.522329 4.407540 3.198564 4.052918 2.826172 14 C 2.700974 3.254796 2.117929 2.563990 2.405850 15 H 3.474212 4.067253 2.508149 2.696602 2.531466 16 H 2.766567 2.952256 2.458298 2.645401 3.104180 6 7 8 9 10 6 C 0.000000 7 H 1.072661 0.000000 8 H 1.070021 1.819993 0.000000 9 H 2.502595 2.630366 2.490052 0.000000 10 C 2.106106 2.501852 2.353289 1.074191 0.000000 11 H 2.455841 2.598442 3.067949 1.818590 1.073188 12 C 2.642623 3.429527 2.595611 2.131697 1.378349 13 H 3.140375 3.964220 2.705202 2.442060 2.115059 14 C 3.161391 4.041499 3.344175 3.379888 2.410054 15 H 4.027637 4.986235 4.041155 4.259776 3.378476 16 H 3.432578 4.146356 3.905836 3.734664 2.675571 11 12 13 14 15 11 H 0.000000 12 C 2.126503 0.000000 13 H 3.061093 1.075578 0.000000 14 C 2.684957 1.383347 2.119452 0.000000 15 H 3.739205 2.135897 2.450347 1.073288 0.000000 16 H 2.502713 2.124218 3.060572 1.073589 1.816790 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 1.363467 -0.352071 0.298644 2 1 0 1.769274 -0.471707 1.286983 3 6 0 1.310005 0.916322 -0.252923 4 1 0 1.861483 1.724197 0.194897 5 1 0 1.101340 1.023047 -1.299091 6 6 0 0.662727 -1.399584 -0.265411 7 1 0 0.706953 -2.382504 0.161806 8 1 0 0.386967 -1.343445 -1.297763 9 1 0 -1.816293 -1.737173 -0.206441 10 6 0 -1.315793 -0.914067 0.268830 11 1 0 -1.165261 -1.008271 1.327225 12 6 0 -1.329876 0.335570 -0.312595 13 1 0 -1.660478 0.424292 -1.332251 14 6 0 -0.682282 1.411234 0.268110 15 1 0 -0.725440 2.380531 -0.190745 16 1 0 -0.508032 1.406605 1.327454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981780 3.9175524 2.4452689 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 230.9481032875 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) = -231.614953732 A.U. after 14 cycles Convg = 0.5581D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101806 -0.011431974 0.000734602 2 1 0.000081980 0.000447730 0.000071311 3 6 -0.003866380 0.011841183 -0.000187240 4 1 -0.000733586 0.000816109 -0.001039610 5 1 0.002052779 -0.004521678 0.000976381 6 6 -0.000624200 0.011148355 0.000098420 7 1 -0.000666407 -0.002553558 -0.000127839 8 1 -0.002582058 -0.009335690 0.000585980 9 1 -0.000191277 0.001425961 0.000445408 10 6 0.003480812 -0.011757383 0.002262683 11 1 -0.001002196 0.002358297 -0.001188680 12 6 0.003053055 0.019298491 -0.002130007 13 1 0.000055054 -0.000340423 -0.000074584 14 6 -0.000797869 -0.011198180 0.001089244 15 1 0.000395548 0.001373896 -0.000166739 16 1 0.001242939 0.002428866 -0.001349330 ------------------------------------------------------------------- Cartesian Forces: Max 0.019298491 RMS 0.005064319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005398489 RMS 0.001620197 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03853 0.00719 0.01078 0.01186 0.01522 Eigenvalues --- 0.01567 0.01817 0.02192 0.02221 0.02270 Eigenvalues --- 0.02497 0.02726 0.03013 0.03311 0.03531 Eigenvalues --- 0.03782 0.06861 0.09485 0.10183 0.10547 Eigenvalues --- 0.11707 0.11891 0.12097 0.12122 0.14988 Eigenvalues --- 0.15266 0.16897 0.17853 0.27936 0.35840 Eigenvalues --- 0.36666 0.37489 0.38170 0.38426 0.38876 Eigenvalues --- 0.39052 0.39475 0.39811 0.40100 0.45458 Eigenvalues --- 0.46674 0.500501000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00050 0.12085 -0.12899 0.16487 -0.00207 R6 R7 R8 R9 R10 1 0.01723 -0.10414 0.03126 0.00752 0.00496 R11 R12 R13 R14 R15 1 -0.14681 -0.35116 -0.13465 -0.11180 -0.25534 R16 R17 R18 R19 R20 1 0.03409 -0.06072 0.00058 -0.00443 0.21258 R21 R22 R23 R24 R25 1 0.38444 0.11084 0.14746 0.14215 0.08986 R26 R27 R28 R29 R30 1 -0.01475 -0.00644 -0.00430 -0.12589 0.00063 R31 R32 R33 A1 A2 1 0.12337 0.00014 0.00469 -0.02098 0.02456 A3 A4 A5 A6 A7 1 -0.01082 -0.03257 -0.05920 -0.01347 0.05561 A8 A9 A10 A11 A12 1 0.06863 -0.00737 0.00965 0.03654 0.06012 A13 A14 A15 A16 A17 1 0.02052 0.00905 -0.02552 -0.04090 -0.06016 A18 D1 D2 D3 D4 1 -0.01335 0.16118 -0.09820 0.12997 -0.12941 D5 D6 D7 D8 D9 1 0.19560 -0.13162 0.23293 -0.09429 0.18734 D10 D11 D12 D13 D14 1 0.17110 -0.10294 -0.11918 0.21015 -0.07503 D15 D16 1 0.18785 -0.09733 RFO step: Lambda0=6.640574853D-06 Lambda=-6.54375569D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.02129019 RMS(Int)= 0.00061715 Iteration 2 RMS(Cart)= 0.00048373 RMS(Int)= 0.00035460 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00035460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03162 0.00009 0.00000 0.00039 0.00039 2.03201 R2 2.61569 -0.00115 0.00000 0.00315 0.00317 2.61886 R3 2.60925 0.00036 0.00000 0.00593 0.00594 2.61518 R4 5.17356 -0.00177 0.00000 -0.04809 -0.04809 5.12547 R5 5.30574 -0.00033 0.00000 -0.02323 -0.02315 5.28259 R6 5.37844 0.00282 0.00000 0.03286 0.03267 5.41111 R7 5.10410 0.00079 0.00000 -0.01023 -0.01024 5.09386 R8 5.22805 0.00143 0.00000 0.01576 0.01579 5.24385 R9 2.03296 0.00005 0.00000 0.00023 0.00025 2.03320 R10 2.02598 -0.00023 0.00000 0.00140 0.00147 2.02745 R11 5.10919 -0.00095 0.00000 -0.02052 -0.02085 5.08833 R12 4.00231 -0.00234 0.00000 -0.07376 -0.07356 3.92875 R13 4.73972 0.00078 0.00000 -0.02948 -0.02936 4.71036 R14 4.64551 -0.00196 0.00000 -0.04990 -0.04986 4.59565 R15 4.84524 -0.00209 0.00000 -0.08262 -0.08265 4.76259 R16 5.12552 0.00190 0.00000 0.05263 0.05309 5.17861 R17 4.54640 -0.00002 0.00000 -0.00427 -0.00464 4.54176 R18 2.02704 0.00038 0.00000 0.00259 0.00252 2.02955 R19 2.02205 -0.00030 0.00000 0.00223 0.00233 2.02438 R20 4.72922 -0.00043 0.00000 -0.02891 -0.02891 4.70031 R21 3.97996 -0.00240 0.00000 -0.06316 -0.06292 3.91705 R22 4.64087 -0.00068 0.00000 -0.04060 -0.04065 4.60022 R23 4.99383 0.00220 0.00000 0.03373 0.03345 5.02728 R24 4.72781 0.00085 0.00000 -0.01863 -0.01850 4.70931 R25 4.44707 0.00128 0.00000 0.03290 0.03257 4.47964 R26 4.90499 0.00540 0.00000 0.13830 0.13855 5.04355 R27 2.02993 0.00016 0.00000 0.00137 0.00137 2.03129 R28 2.02803 0.00000 0.00000 0.00092 0.00093 2.02896 R29 2.60470 0.00015 0.00000 0.00714 0.00725 2.61195 R30 2.03255 0.00011 0.00000 0.00010 0.00010 2.03264 R31 2.61415 -0.00154 0.00000 0.00328 0.00330 2.61744 R32 2.02822 0.00015 0.00000 0.00240 0.00233 2.03055 R33 2.02879 0.00009 0.00000 0.00044 0.00042 2.02921 A1 2.07474 0.00006 0.00000 -0.00310 -0.00330 2.07144 A2 2.07452 0.00018 0.00000 -0.00332 -0.00348 2.07104 A3 2.10925 -0.00069 0.00000 -0.00363 -0.00431 2.10495 A4 2.09725 -0.00032 0.00000 -0.00784 -0.00815 2.08910 A5 2.08012 -0.00030 0.00000 -0.00178 -0.00246 2.07766 A6 2.01664 -0.00072 0.00000 -0.01252 -0.01286 2.00378 A7 2.10779 -0.00002 0.00000 -0.01054 -0.01128 2.09651 A8 2.07730 -0.00059 0.00000 -0.00183 -0.00290 2.07439 A9 2.02969 -0.00083 0.00000 -0.01534 -0.01625 2.01344 A10 2.02021 -0.00094 0.00000 -0.01307 -0.01393 2.00628 A11 2.09822 -0.00034 0.00000 -0.00802 -0.00879 2.08943 A12 2.09097 -0.00030 0.00000 -0.00596 -0.00678 2.08419 A13 2.06897 0.00003 0.00000 -0.00188 -0.00210 2.06687 A14 2.12129 -0.00053 0.00000 -0.00698 -0.00771 2.11358 A15 2.06884 0.00004 0.00000 -0.00151 -0.00172 2.06712 A16 2.09896 -0.00026 0.00000 -0.00823 -0.00862 2.09034 A17 2.07927 -0.00031 0.00000 -0.00163 -0.00208 2.07718 A18 2.01781 -0.00065 0.00000 -0.01268 -0.01319 2.00462 D1 0.24090 0.00174 0.00000 0.03279 0.03272 0.27362 D2 2.92197 -0.00170 0.00000 -0.02424 -0.02407 2.89790 D3 -3.14016 -0.00034 0.00000 -0.01561 -0.01565 3.12738 D4 -0.45909 -0.00378 0.00000 -0.07264 -0.07244 -0.53153 D5 -0.24196 -0.00250 0.00000 -0.04012 -0.03984 -0.28180 D6 -2.98038 0.00173 0.00000 0.04129 0.04116 -2.93922 D7 3.13907 -0.00040 0.00000 0.00824 0.00849 -3.13563 D8 0.40065 0.00384 0.00000 0.08966 0.08950 0.49014 D9 -0.22505 -0.00254 0.00000 -0.04413 -0.04394 -0.26899 D10 -3.12914 -0.00033 0.00000 0.00632 0.00648 -3.12266 D11 -2.94648 0.00194 0.00000 0.03223 0.03205 -2.91442 D12 0.43263 0.00416 0.00000 0.08268 0.08247 0.51509 D13 -3.11698 -0.00063 0.00000 -0.02309 -0.02327 -3.14025 D14 -0.43067 -0.00379 0.00000 -0.08181 -0.08165 -0.51232 D15 0.26210 0.00159 0.00000 0.02740 0.02721 0.28931 D16 2.94842 -0.00158 0.00000 -0.03132 -0.03118 2.91724 Item Value Threshold Converged? Maximum Force 0.005398 0.000450 NO RMS Force 0.001620 0.000300 NO Maximum Displacement 0.087281 0.001800 NO RMS Displacement 0.021376 0.001200 NO Predicted change in Energy=-2.929521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053583 -0.055695 0.032870 2 1 0 -0.046507 0.003146 1.106526 3 6 0 1.132617 0.153166 -0.652597 4 1 0 2.068128 0.116860 -0.122396 5 1 0 1.191083 -0.121511 -1.688071 6 6 0 -1.268518 0.003360 -0.627141 7 1 0 -2.183423 -0.154325 -0.087192 8 1 0 -1.302960 -0.241060 -1.669572 9 1 0 -2.365594 2.038378 -1.544628 10 6 0 -1.430975 2.033321 -1.013682 11 1 0 -1.491665 2.341373 0.013063 12 6 0 -0.248297 2.210366 -1.706763 13 1 0 -0.260205 2.099007 -2.776545 14 6 0 0.973486 2.186694 -1.054716 15 1 0 1.879752 2.327955 -1.614471 16 1 0 1.022708 2.501246 -0.029189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075291 0.000000 3 C 1.385842 2.123053 0.000000 4 H 2.134371 2.448441 1.075924 0.000000 5 H 2.124891 3.058912 1.072880 1.810350 0.000000 6 C 1.383896 2.121064 2.405938 3.376515 2.681567 7 H 2.135500 2.452788 3.377922 4.260337 3.735128 8 H 2.119814 3.056964 2.668649 3.726405 2.496975 9 H 3.495573 4.068040 4.072741 5.037148 4.163610 10 C 2.712281 3.245558 3.199589 4.087901 3.460244 11 H 2.795426 2.958285 3.481121 4.199873 4.019551 12 C 2.863436 3.581499 2.692630 3.501258 2.740404 13 H 3.546582 4.417753 3.199594 4.049018 2.867353 14 C 2.695556 3.237165 2.079004 2.520253 2.403393 15 H 3.483289 4.064362 2.492613 2.674082 2.545500 16 H 2.774923 2.945093 2.431912 2.605165 3.107908 6 7 8 9 10 6 C 0.000000 7 H 1.073993 0.000000 8 H 1.071256 1.812917 0.000000 9 H 2.487299 2.639177 2.518063 0.000000 10 C 2.072813 2.492060 2.370526 1.074914 0.000000 11 H 2.434330 2.591734 3.088014 1.811617 1.073678 12 C 2.660322 3.458250 2.668930 2.130450 1.382185 13 H 3.166761 4.001112 2.790814 2.440073 2.117239 14 C 3.158537 4.047536 3.384412 3.378086 2.409697 15 H 4.036108 5.000369 4.090542 4.255784 3.377672 16 H 3.441903 4.163496 3.952193 3.740506 2.684910 11 12 13 14 15 11 H 0.000000 12 C 2.126248 0.000000 13 H 3.058946 1.075628 0.000000 14 C 2.690920 1.385092 2.119995 0.000000 15 H 3.743728 2.133292 2.445864 1.074523 0.000000 16 H 2.519805 2.124693 3.058697 1.073811 1.810434 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 1.395719 -0.212865 0.290889 2 1 0 1.799959 -0.282958 1.284834 3 6 0 1.183075 1.043646 -0.253649 4 1 0 1.645242 1.904761 0.196345 5 1 0 0.999117 1.130409 -1.307073 6 6 0 0.797132 -1.331119 -0.262618 7 1 0 0.962911 -2.300491 0.169002 8 1 0 0.563191 -1.328219 -1.308015 9 1 0 -1.621156 -1.909394 -0.198281 10 6 0 -1.186335 -1.042826 0.265866 11 1 0 -1.035892 -1.124217 1.325832 12 6 0 -1.375013 0.204381 -0.299208 13 1 0 -1.732518 0.258710 -1.312230 14 6 0 -0.809387 1.337202 0.262274 15 1 0 -0.971015 2.296435 -0.194178 16 1 0 -0.640986 1.364448 1.322448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955379 3.9599660 2.4550238 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 231.2395230889 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) = -231.617848177 A.U. after 14 cycles Convg = 0.3177D-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 0.000004346 -0.006065554 0.000276534 2 1 0.000054583 0.000206919 0.000067751 3 6 -0.001658179 0.006877820 -0.000124474 4 1 -0.000445482 0.000580120 -0.000634833 5 1 0.001216930 -0.002440776 0.000544515 6 6 -0.000236834 0.006648207 -0.000087022 7 1 -0.000429199 -0.001015084 -0.000097132 8 1 -0.001760794 -0.005540539 0.000226850 9 1 -0.000139932 0.000587667 0.000315564 10 6 0.001523845 -0.006674476 0.001341964 11 1 -0.000593891 0.001045405 -0.000682488 12 6 0.001617394 0.010732198 -0.001122870 13 1 0.000055090 -0.000109381 -0.000084203 14 6 -0.000158944 -0.006601720 0.000840298 15 1 0.000196024 0.000465331 -0.000031941 16 1 0.000755043 0.001303862 -0.000748515 ------------------------------------------------------------------- Cartesian Forces: Max 0.010732198 RMS 0.002859643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003292171 RMS 0.000901807 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03827 0.00757 0.01077 0.01186 0.01516 Eigenvalues --- 0.01564 0.01810 0.02189 0.02217 0.02258 Eigenvalues --- 0.02506 0.02715 0.02997 0.03298 0.03554 Eigenvalues --- 0.03777 0.06731 0.09282 0.10000 0.10390 Eigenvalues --- 0.11630 0.11721 0.12008 0.12044 0.14898 Eigenvalues --- 0.15169 0.16868 0.17819 0.27872 0.35795 Eigenvalues --- 0.36576 0.37406 0.38087 0.38371 0.38842 Eigenvalues --- 0.39051 0.39444 0.39702 0.40047 0.45416 Eigenvalues --- 0.46539 0.499731000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00049 0.12144 -0.12855 0.16682 -0.00086 R6 R7 R8 R9 R10 1 0.01722 -0.10432 0.03022 0.00686 0.00527 R11 R12 R13 R14 R15 1 -0.14999 -0.35151 -0.13378 -0.11109 -0.25399 R16 R17 R18 R19 R20 1 0.03447 -0.06246 0.00125 -0.00483 0.21237 R21 R22 R23 R24 R25 1 0.38522 0.10996 0.14835 0.14130 0.09169 R26 R27 R28 R29 R30 1 -0.01517 -0.00599 -0.00371 -0.12656 0.00063 R31 R32 R33 A1 A2 1 0.12353 -0.00032 0.00442 -0.02194 0.02337 A3 A4 A5 A6 A7 1 -0.01008 -0.03633 -0.06420 -0.01789 0.06281 A8 A9 A10 A11 A12 1 0.07754 0.00111 0.01666 0.04303 0.06626 A13 A14 A15 A16 A17 1 0.02110 0.00856 -0.02479 -0.04567 -0.06458 A18 D1 D2 D3 D4 1 -0.01873 0.15887 -0.09825 0.12874 -0.12839 D5 D6 D7 D8 D9 1 0.19320 -0.13115 0.23066 -0.09369 0.18497 D10 D11 D12 D13 D14 1 0.16977 -0.10176 -0.11696 0.20833 -0.07375 D15 D16 1 0.18577 -0.09631 RFO step: Lambda0=1.524838648D-06 Lambda=-2.61535983D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.02192721 RMS(Int)= 0.00059038 Iteration 2 RMS(Cart)= 0.00048379 RMS(Int)= 0.00028553 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00028553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03201 0.00008 0.00000 0.00061 0.00061 2.03261 R2 2.61886 -0.00029 0.00000 0.00390 0.00394 2.62280 R3 2.61518 0.00045 0.00000 0.00651 0.00656 2.62175 R4 5.12547 -0.00091 0.00000 -0.04852 -0.04853 5.07694 R5 5.28259 -0.00012 0.00000 -0.02863 -0.02860 5.25399 R6 5.41111 0.00132 0.00000 0.02266 0.02243 5.43354 R7 5.09386 0.00027 0.00000 -0.02167 -0.02168 5.07218 R8 5.24385 0.00079 0.00000 0.00321 0.00325 5.24709 R9 2.03320 0.00004 0.00000 -0.00004 -0.00003 2.03317 R10 2.02745 -0.00006 0.00000 0.00164 0.00168 2.02913 R11 5.08833 -0.00040 0.00000 -0.02005 -0.02033 5.06800 R12 3.92875 -0.00147 0.00000 -0.07515 -0.07498 3.85377 R13 4.71036 0.00016 0.00000 -0.04297 -0.04284 4.66752 R14 4.59565 -0.00114 0.00000 -0.05251 -0.05251 4.54314 R15 4.76259 -0.00129 0.00000 -0.08370 -0.08372 4.67887 R16 5.17861 0.00124 0.00000 0.04986 0.05027 5.22888 R17 4.54176 -0.00015 0.00000 -0.01105 -0.01135 4.53041 R18 2.02955 0.00038 0.00000 0.00260 0.00252 2.03208 R19 2.02438 0.00007 0.00000 0.00319 0.00333 2.02771 R20 4.70031 -0.00037 0.00000 -0.03673 -0.03669 4.66362 R21 3.91705 -0.00150 0.00000 -0.06681 -0.06654 3.85051 R22 4.60022 -0.00061 0.00000 -0.05258 -0.05258 4.54764 R23 5.02728 0.00112 0.00000 0.02461 0.02431 5.05159 R24 4.70931 0.00015 0.00000 -0.04001 -0.03988 4.66943 R25 4.47964 0.00070 0.00000 0.03082 0.03044 4.51009 R26 5.04355 0.00329 0.00000 0.13914 0.13937 5.18292 R27 2.03129 0.00018 0.00000 0.00135 0.00133 2.03262 R28 2.02896 0.00004 0.00000 0.00078 0.00077 2.02973 R29 2.61195 0.00052 0.00000 0.00845 0.00858 2.62053 R30 2.03264 0.00009 0.00000 0.00023 0.00023 2.03287 R31 2.61744 -0.00040 0.00000 0.00450 0.00451 2.62195 R32 2.03055 0.00015 0.00000 0.00200 0.00192 2.03247 R33 2.02921 0.00009 0.00000 0.00052 0.00051 2.02972 A1 2.07144 -0.00011 0.00000 -0.00496 -0.00515 2.06629 A2 2.07104 0.00001 0.00000 -0.00470 -0.00483 2.06621 A3 2.10495 -0.00020 0.00000 -0.00187 -0.00250 2.10244 A4 2.08910 -0.00015 0.00000 -0.00781 -0.00802 2.08108 A5 2.07766 -0.00024 0.00000 -0.00145 -0.00195 2.07571 A6 2.00378 -0.00040 0.00000 -0.01184 -0.01207 1.99171 A7 2.09651 -0.00011 0.00000 -0.01159 -0.01211 2.08440 A8 2.07439 -0.00020 0.00000 -0.00013 -0.00100 2.07339 A9 2.01344 -0.00060 0.00000 -0.01753 -0.01822 1.99523 A10 2.00628 -0.00056 0.00000 -0.01338 -0.01401 1.99227 A11 2.08943 -0.00015 0.00000 -0.00791 -0.00844 2.08100 A12 2.08419 -0.00025 0.00000 -0.00590 -0.00646 2.07773 A13 2.06687 -0.00002 0.00000 -0.00257 -0.00275 2.06413 A14 2.11358 -0.00023 0.00000 -0.00690 -0.00761 2.10598 A15 2.06712 -0.00006 0.00000 -0.00241 -0.00257 2.06455 A16 2.09034 -0.00019 0.00000 -0.00831 -0.00857 2.08178 A17 2.07718 -0.00017 0.00000 -0.00140 -0.00174 2.07545 A18 2.00462 -0.00038 0.00000 -0.01217 -0.01255 1.99206 D1 0.27362 0.00095 0.00000 0.02923 0.02918 0.30280 D2 2.89790 -0.00084 0.00000 -0.01907 -0.01890 2.87899 D3 3.12738 -0.00022 0.00000 -0.01684 -0.01687 3.11051 D4 -0.53153 -0.00202 0.00000 -0.06514 -0.06495 -0.59648 D5 -0.28180 -0.00125 0.00000 -0.02793 -0.02769 -0.30949 D6 -2.93922 0.00101 0.00000 0.04379 0.04372 -2.89550 D7 -3.13563 -0.00006 0.00000 0.01817 0.01841 -3.11721 D8 0.49014 0.00220 0.00000 0.08990 0.08982 0.57996 D9 -0.26899 -0.00130 0.00000 -0.03580 -0.03563 -0.30463 D10 -3.12266 -0.00011 0.00000 0.01146 0.01162 -3.11104 D11 -2.91442 0.00101 0.00000 0.02881 0.02863 -2.88579 D12 0.51509 0.00220 0.00000 0.07607 0.07589 0.59098 D13 -3.14025 -0.00039 0.00000 -0.02751 -0.02769 3.11525 D14 -0.51232 -0.00209 0.00000 -0.07793 -0.07782 -0.59013 D15 0.28931 0.00079 0.00000 0.01979 0.01961 0.30892 D16 2.91724 -0.00090 0.00000 -0.03064 -0.03052 2.88672 Item Value Threshold Converged? Maximum Force 0.003292 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.087145 0.001800 NO RMS Displacement 0.022031 0.001200 NO Predicted change in Energy=-1.357386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057866 -0.057567 0.027009 2 1 0 -0.049895 0.018784 1.099879 3 6 0 1.125751 0.173974 -0.659859 4 1 0 2.058607 0.142890 -0.124700 5 1 0 1.198646 -0.131336 -1.686726 6 6 0 -1.277700 0.012633 -0.630157 7 1 0 -2.185821 -0.147486 -0.076976 8 1 0 -1.328443 -0.287176 -1.659189 9 1 0 -2.357254 2.033223 -1.547882 10 6 0 -1.424074 2.008480 -1.013549 11 1 0 -1.496106 2.321770 0.011302 12 6 0 -0.242228 2.230846 -1.704051 13 1 0 -0.253367 2.138912 -2.775804 14 6 0 0.980723 2.170076 -1.051525 15 1 0 1.884963 2.322099 -1.613684 16 1 0 1.040109 2.492159 -0.028592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075613 0.000000 3 C 1.387929 2.122004 0.000000 4 H 2.131350 2.441470 1.075909 0.000000 5 H 2.126299 3.057214 1.073771 1.804067 0.000000 6 C 1.387369 2.121455 2.409044 3.376892 2.696174 7 H 2.132391 2.444343 3.377809 4.254617 3.747822 8 H 2.123758 3.056264 2.689682 3.743223 2.532039 9 H 3.484088 4.048767 4.046816 5.009854 4.165216 10 C 2.686603 3.211516 3.161031 4.049635 3.451179 11 H 2.780292 2.929210 3.455085 4.171570 4.020287 12 C 2.875306 3.576623 2.681870 3.485362 2.767006 13 H 3.566300 4.422359 3.200026 4.044463 2.906623 14 C 2.684081 3.212284 2.039328 2.475949 2.397388 15 H 3.482709 4.051217 2.469945 2.645029 2.548668 16 H 2.776642 2.929017 2.404124 2.562350 3.107614 6 7 8 9 10 6 C 0.000000 7 H 1.075328 0.000000 8 H 1.073017 1.804995 0.000000 9 H 2.467882 2.635991 2.540688 0.000000 10 C 2.037601 2.470954 2.386636 1.075616 0.000000 11 H 2.406508 2.565292 3.102458 1.804409 1.074085 12 C 2.673185 3.475829 2.742683 2.129971 1.386722 13 H 3.189689 4.030591 2.878979 2.438300 2.119696 14 C 3.151600 4.043246 3.426309 3.377453 2.410519 15 H 4.037746 5.003159 4.139609 4.252550 3.377609 16 H 3.447052 4.168536 3.999198 3.749792 2.697459 11 12 13 14 15 11 H 0.000000 12 C 2.126713 0.000000 13 H 3.057090 1.075747 0.000000 14 C 2.699498 1.387477 2.120633 0.000000 15 H 3.751293 2.131064 2.440601 1.075539 0.000000 16 H 2.542245 2.125990 3.056965 1.074083 1.804221 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 1.411038 -0.063075 0.282798 2 1 0 1.806611 -0.083518 1.282822 3 6 0 1.040340 1.161405 -0.255326 4 1 0 1.403920 2.066598 0.198563 5 1 0 0.878638 1.235836 -1.314239 6 6 0 0.927553 -1.244994 -0.259515 7 1 0 1.207581 -2.183463 0.184546 8 1 0 0.746103 -1.292731 -1.316001 9 1 0 -1.398334 -2.067523 -0.195206 10 6 0 -1.040749 -1.161293 0.260677 11 1 0 -0.886963 -1.233935 1.321210 12 6 0 -1.405003 0.060558 -0.284663 13 1 0 -1.786501 0.076129 -1.290371 14 6 0 -0.931611 1.246752 0.257495 15 1 0 -1.208703 2.180796 -0.198099 16 1 0 -0.771758 1.305697 1.317980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942753 4.0086259 2.4667809 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 231.6042509841 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) = -231.619177830 A.U. after 14 cycles Convg = 0.2459D-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 0.000026953 -0.001795692 0.000012492 2 1 0.000013445 0.000021124 0.000044081 3 6 -0.000182777 0.002155780 0.000014684 4 1 -0.000098460 0.000158212 -0.000167686 5 1 0.000355124 -0.000675642 0.000137290 6 6 -0.000061437 0.002212753 -0.000068955 7 1 -0.000137043 -0.000116843 0.000021279 8 1 -0.000673518 -0.001764971 -0.000066204 9 1 -0.000077245 0.000078488 0.000075664 10 6 0.000055519 -0.002026458 0.000495890 11 1 -0.000170478 0.000263154 -0.000215562 12 6 0.000404113 0.003069025 -0.000427761 13 1 0.000029013 0.000043069 -0.000055273 14 6 0.000213344 -0.002093723 0.000447402 15 1 0.000056516 0.000050183 -0.000016376 16 1 0.000246932 0.000421541 -0.000230965 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069025 RMS 0.000869633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001090722 RMS 0.000282611 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03801 0.00809 0.01074 0.01187 0.01513 Eigenvalues --- 0.01564 0.01804 0.02186 0.02207 0.02243 Eigenvalues --- 0.02507 0.02701 0.02981 0.03282 0.03558 Eigenvalues --- 0.03773 0.06592 0.09075 0.09795 0.10237 Eigenvalues --- 0.11523 0.11577 0.11931 0.11988 0.14801 Eigenvalues --- 0.15063 0.16834 0.17777 0.27802 0.35749 Eigenvalues --- 0.36484 0.37306 0.38017 0.38323 0.38814 Eigenvalues --- 0.39050 0.39404 0.39577 0.39988 0.45369 Eigenvalues --- 0.46405 0.498701000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00048 0.12207 -0.12804 0.16820 0.00041 R6 R7 R8 R9 R10 1 0.01730 -0.10469 0.02917 0.00616 0.00563 R11 R12 R13 R14 R15 1 -0.15295 -0.35206 -0.13297 -0.11029 -0.25284 R16 R17 R18 R19 R20 1 0.03455 -0.06418 0.00193 -0.00533 0.21209 R21 R22 R23 R24 R25 1 0.38590 0.10878 0.14963 0.14048 0.09394 R26 R27 R28 R29 R30 1 -0.01559 -0.00557 -0.00306 -0.12726 0.00063 R31 R32 R33 A1 A2 1 0.12375 -0.00078 0.00408 -0.02285 0.02215 A3 A4 A5 A6 A7 1 -0.00930 -0.03957 -0.06835 -0.02182 0.06882 A8 A9 A10 A11 A12 1 0.08561 0.00861 0.02272 0.04847 0.07118 A13 A14 A15 A16 A17 1 0.02154 0.00822 -0.02417 -0.04974 -0.06822 A18 D1 D2 D3 D4 1 -0.02343 0.15669 -0.09865 0.12738 -0.12795 D5 D6 D7 D8 D9 1 0.19049 -0.13062 0.22823 -0.09288 0.18250 D10 D11 D12 D13 D14 1 0.16842 -0.10043 -0.11451 0.20650 -0.07260 D15 D16 1 0.18385 -0.09525 RFO step: Lambda0=9.027856366D-08 Lambda=-2.90371353D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01084586 RMS(Int)= 0.00013484 Iteration 2 RMS(Cart)= 0.00011294 RMS(Int)= 0.00005575 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03261 0.00005 0.00000 0.00042 0.00042 2.03304 R2 2.62280 0.00011 0.00000 0.00242 0.00243 2.62524 R3 2.62175 0.00029 0.00000 0.00362 0.00365 2.62539 R4 5.07694 -0.00017 0.00000 -0.02024 -0.02026 5.05668 R5 5.25399 0.00009 0.00000 -0.00946 -0.00946 5.24453 R6 5.43354 0.00024 0.00000 0.00640 0.00634 5.43988 R7 5.07218 0.00000 0.00000 -0.01407 -0.01408 5.05810 R8 5.24709 0.00028 0.00000 -0.00003 -0.00002 5.24707 R9 2.03317 0.00004 0.00000 -0.00005 -0.00005 2.03312 R10 2.02913 0.00003 0.00000 0.00082 0.00082 2.02995 R11 5.06800 -0.00001 0.00000 -0.00973 -0.00978 5.05822 R12 3.85377 -0.00052 0.00000 -0.03577 -0.03573 3.81804 R13 4.66752 -0.00005 0.00000 -0.02445 -0.02441 4.64311 R14 4.54314 -0.00034 0.00000 -0.02295 -0.02296 4.52018 R15 4.67887 -0.00036 0.00000 -0.03600 -0.03600 4.64287 R16 5.22888 0.00043 0.00000 0.01949 0.01956 5.24844 R17 4.53041 -0.00012 0.00000 -0.00934 -0.00938 4.52103 R18 2.03208 0.00019 0.00000 0.00117 0.00115 2.03322 R19 2.02771 0.00023 0.00000 0.00210 0.00214 2.02985 R20 4.66362 -0.00014 0.00000 -0.02049 -0.02047 4.64315 R21 3.85051 -0.00056 0.00000 -0.03285 -0.03278 3.81773 R22 4.54764 -0.00029 0.00000 -0.02771 -0.02770 4.51994 R23 5.05159 0.00027 0.00000 0.00685 0.00679 5.05838 R24 4.66943 -0.00009 0.00000 -0.02666 -0.02663 4.64280 R25 4.51009 0.00014 0.00000 0.01221 0.01212 4.52221 R26 5.18292 0.00109 0.00000 0.06565 0.06568 5.24860 R27 2.03262 0.00012 0.00000 0.00059 0.00057 2.03319 R28 2.02973 0.00001 0.00000 0.00026 0.00025 2.02997 R29 2.62053 0.00047 0.00000 0.00470 0.00474 2.62526 R30 2.03287 0.00005 0.00000 0.00020 0.00020 2.03307 R31 2.62195 0.00024 0.00000 0.00311 0.00311 2.62506 R32 2.03247 0.00009 0.00000 0.00073 0.00071 2.03319 R33 2.02972 0.00002 0.00000 0.00029 0.00029 2.03002 A1 2.06629 -0.00013 0.00000 -0.00337 -0.00341 2.06288 A2 2.06621 -0.00008 0.00000 -0.00322 -0.00324 2.06297 A3 2.10244 0.00011 0.00000 0.00064 0.00050 2.10295 A4 2.08108 -0.00003 0.00000 -0.00405 -0.00408 2.07700 A5 2.07571 -0.00012 0.00000 -0.00068 -0.00077 2.07494 A6 1.99171 -0.00010 0.00000 -0.00525 -0.00530 1.98642 A7 2.08440 -0.00014 0.00000 -0.00688 -0.00697 2.07743 A8 2.07339 0.00005 0.00000 0.00125 0.00108 2.07448 A9 1.99523 -0.00020 0.00000 -0.00881 -0.00894 1.98628 A10 1.99227 -0.00012 0.00000 -0.00581 -0.00592 1.98635 A11 2.08100 -0.00001 0.00000 -0.00373 -0.00381 2.07719 A12 2.07773 -0.00015 0.00000 -0.00290 -0.00299 2.07474 A13 2.06413 -0.00002 0.00000 -0.00148 -0.00151 2.06262 A14 2.10598 -0.00001 0.00000 -0.00266 -0.00281 2.10317 A15 2.06455 -0.00006 0.00000 -0.00176 -0.00178 2.06277 A16 2.08178 -0.00009 0.00000 -0.00459 -0.00464 2.07714 A17 2.07545 -0.00006 0.00000 -0.00065 -0.00073 2.07472 A18 1.99206 -0.00010 0.00000 -0.00535 -0.00543 1.98663 D1 0.30280 0.00028 0.00000 0.01313 0.01312 0.31592 D2 2.87899 -0.00022 0.00000 -0.00764 -0.00759 2.87140 D3 3.11051 -0.00006 0.00000 -0.00742 -0.00744 3.10307 D4 -0.59648 -0.00056 0.00000 -0.02819 -0.02815 -0.62463 D5 -0.30949 -0.00028 0.00000 -0.00676 -0.00671 -0.31620 D6 -2.89550 0.00034 0.00000 0.02417 0.02417 -2.87132 D7 -3.11721 0.00007 0.00000 0.01383 0.01389 -3.10333 D8 0.57996 0.00069 0.00000 0.04476 0.04477 0.62473 D9 -0.30463 -0.00030 0.00000 -0.01225 -0.01222 -0.31685 D10 -3.11104 -0.00001 0.00000 0.00780 0.00785 -3.10319 D11 -2.88579 0.00028 0.00000 0.01368 0.01363 -2.87216 D12 0.59098 0.00057 0.00000 0.03373 0.03370 0.62469 D13 3.11525 -0.00009 0.00000 -0.01319 -0.01324 3.10201 D14 -0.59013 -0.00058 0.00000 -0.03524 -0.03523 -0.62536 D15 0.30892 0.00019 0.00000 0.00682 0.00678 0.31570 D16 2.88672 -0.00030 0.00000 -0.01523 -0.01521 2.87152 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.039849 0.001800 NO RMS Displacement 0.010870 0.001200 NO Predicted change in Energy=-1.480387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058636 -0.058387 0.022756 2 1 0 -0.049788 0.024460 1.095362 3 6 0 1.124490 0.183452 -0.664010 4 1 0 2.055623 0.152877 -0.125886 5 1 0 1.204413 -0.133020 -1.687422 6 6 0 -1.281811 0.018236 -0.631555 7 1 0 -2.185509 -0.138485 -0.069057 8 1 0 -1.344745 -0.308263 -1.652944 9 1 0 -2.353977 2.028182 -1.552249 10 6 0 -1.422446 1.996818 -1.014783 11 1 0 -1.501667 2.312198 0.009032 12 6 0 -0.239618 2.239379 -1.701834 13 1 0 -0.249076 2.157007 -2.774488 14 6 0 0.983853 2.161948 -1.048545 15 1 0 1.887041 2.318133 -1.611974 16 1 0 1.047899 2.487747 -0.026908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075837 0.000000 3 C 1.389216 2.121225 0.000000 4 H 2.129981 2.437353 1.075881 0.000000 5 H 2.127339 3.056420 1.074204 1.801302 0.000000 6 C 1.389299 2.121359 2.412185 3.378209 2.705373 7 H 2.130360 2.437976 3.378417 4.251508 3.756422 8 H 2.127084 3.056273 2.704976 3.755936 2.555407 9 H 3.478937 4.041539 4.036302 4.999585 4.165478 10 C 2.675880 3.197984 3.146144 4.035743 3.448049 11 H 2.775284 2.919214 3.446918 4.163553 4.022427 12 C 2.878662 3.572983 2.676697 3.479258 2.777357 13 H 3.573348 4.423032 3.199332 4.042681 2.922083 14 C 2.676632 3.199001 2.020419 2.456900 2.392424 15 H 3.479346 4.042513 2.457028 2.631580 2.545551 16 H 2.776632 2.920992 2.391974 2.544980 3.106481 6 7 8 9 10 6 C 0.000000 7 H 1.075935 0.000000 8 H 1.074150 1.801224 0.000000 9 H 2.457052 2.631100 2.547090 0.000000 10 C 2.020255 2.456864 2.393049 1.075919 0.000000 11 H 2.391851 2.545502 3.107026 1.801304 1.074216 12 C 2.676778 3.479466 2.777440 2.130139 1.389229 13 H 3.198913 4.042080 2.921627 2.437431 2.121089 14 C 3.146842 4.036860 3.448131 3.378272 2.412195 15 H 4.036382 5.000123 4.164622 4.251338 3.378252 16 H 3.448425 4.165789 4.023234 3.756412 2.705461 11 12 13 14 15 11 H 0.000000 12 C 2.127236 0.000000 13 H 3.056314 1.075854 0.000000 14 C 2.705338 1.389123 2.121089 0.000000 15 H 3.756466 2.130014 2.437294 1.075916 0.000000 16 H 2.555856 2.127149 3.056261 1.074239 1.801488 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 1.412039 0.004420 0.278074 2 1 0 1.802930 0.005519 1.280385 3 6 0 0.973116 1.209172 -0.256568 4 1 0 1.293660 2.129637 0.198971 5 1 0 0.819265 1.280751 -1.317285 6 6 0 0.980975 -1.203000 -0.257157 7 1 0 1.307499 -2.121848 0.197526 8 1 0 0.827828 -1.274641 -1.317917 9 1 0 -1.293747 -2.129928 -0.197618 10 6 0 -0.972754 -1.209109 0.256979 11 1 0 -0.817700 -1.280064 1.317574 12 6 0 -1.412468 -0.004604 -0.277601 13 1 0 -1.803846 -0.006280 -1.279740 14 6 0 -0.981102 1.203071 0.256353 15 1 0 -1.307581 2.121387 -0.199391 16 1 0 -0.827147 1.275774 1.317014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910196 4.0344774 2.4721410 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 231.7741135131 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) = -231.619322177 A.U. after 13 cycles Convg = 0.1875D-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 0.000009185 -0.000092436 -0.000033802 2 1 -0.000003912 -0.000014469 0.000007567 3 6 -0.000030238 -0.000037446 0.000049895 4 1 0.000075645 0.000009809 0.000042606 5 1 -0.000026128 -0.000001483 -0.000030560 6 6 0.000047033 0.000069459 0.000060625 7 1 -0.000015284 0.000005089 0.000058450 8 1 -0.000005742 0.000030312 -0.000092851 9 1 -0.000041093 -0.000010249 -0.000043409 10 6 -0.000066155 -0.000036875 0.000048754 11 1 -0.000001473 0.000039585 0.000012422 12 6 -0.000025786 -0.000055974 -0.000121995 13 1 0.000001301 0.000041715 -0.000007946 14 6 0.000021709 0.000022524 0.000076181 15 1 0.000047412 0.000017402 -0.000021466 16 1 0.000013526 0.000013035 -0.000004472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121995 RMS 0.000043837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112119 RMS 0.000031885 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.03788 0.00831 0.01071 0.01189 0.01535 Eigenvalues --- 0.01564 0.01801 0.02184 0.02201 0.02237 Eigenvalues --- 0.02513 0.02696 0.02971 0.03276 0.03550 Eigenvalues --- 0.03773 0.06524 0.08985 0.09692 0.10168 Eigenvalues --- 0.11454 0.11534 0.11899 0.11969 0.14756 Eigenvalues --- 0.15013 0.16816 0.17756 0.27769 0.35727 Eigenvalues --- 0.36444 0.37252 0.37993 0.38304 0.38805 Eigenvalues --- 0.39050 0.39374 0.39525 0.39961 0.45347 Eigenvalues --- 0.46347 0.498041000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00049 0.12238 -0.12783 0.16909 0.00127 R6 R7 R8 R9 R10 1 0.01738 -0.10469 0.02868 0.00582 0.00580 R11 R12 R13 R14 R15 1 -0.15395 -0.35180 -0.13214 -0.10956 -0.25169 R16 R17 R18 R19 R20 1 0.03398 -0.06474 0.00228 -0.00559 0.21232 R21 R22 R23 R24 R25 1 0.38679 0.10867 0.15024 0.14052 0.09482 R26 R27 R28 R29 R30 1 -0.01683 -0.00537 -0.00277 -0.12766 0.00062 R31 R32 R33 A1 A2 1 0.12389 -0.00099 0.00392 -0.02323 0.02158 A3 A4 A5 A6 A7 1 -0.00887 -0.04096 -0.07003 -0.02356 0.07137 A8 A9 A10 A11 A12 1 0.08916 0.01202 0.02532 0.05071 0.07312 A13 A14 A15 A16 A17 1 0.02171 0.00819 -0.02393 -0.05147 -0.06978 A18 D1 D2 D3 D4 1 -0.02549 0.15545 -0.09886 0.12672 -0.12760 D5 D6 D7 D8 D9 1 0.18921 -0.13076 0.22684 -0.09313 0.18159 D10 D11 D12 D13 D14 1 0.16768 -0.09998 -0.11389 0.20584 -0.07158 D15 D16 1 0.18286 -0.09456 RFO step: Lambda0=7.222907342D-09 Lambda=-5.96658122D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067103 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R2 2.62524 -0.00001 0.00000 0.00003 0.00003 2.62526 R3 2.62539 -0.00002 0.00000 -0.00004 -0.00004 2.62535 R4 5.05668 0.00003 0.00000 0.00164 0.00164 5.05832 R5 5.24453 0.00005 0.00000 0.00286 0.00285 5.24738 R6 5.43988 0.00002 0.00000 0.00084 0.00084 5.44072 R7 5.05810 0.00000 0.00000 0.00054 0.00054 5.05864 R8 5.24707 0.00001 0.00000 0.00063 0.00063 5.24771 R9 2.03312 0.00008 0.00000 0.00019 0.00019 2.03331 R10 2.02995 0.00003 0.00000 0.00006 0.00006 2.03001 R11 5.05822 0.00003 0.00000 0.00021 0.00021 5.05844 R12 3.81804 -0.00001 0.00000 0.00027 0.00027 3.81831 R13 4.64311 0.00002 0.00000 0.00049 0.00049 4.64360 R14 4.52018 0.00001 0.00000 0.00062 0.00062 4.52080 R15 4.64287 0.00002 0.00000 0.00058 0.00058 4.64344 R16 5.24844 -0.00002 0.00000 -0.00106 -0.00106 5.24738 R17 4.52103 0.00000 0.00000 -0.00025 -0.00025 4.52078 R18 2.03322 0.00004 0.00000 0.00009 0.00009 2.03331 R19 2.02985 0.00011 0.00000 0.00019 0.00019 2.03004 R20 4.64315 0.00001 0.00000 0.00018 0.00018 4.64334 R21 3.81773 -0.00003 0.00000 0.00033 0.00033 3.81805 R22 4.51994 -0.00002 0.00000 0.00090 0.00090 4.52085 R23 5.05838 0.00000 0.00000 0.00002 0.00002 5.05840 R24 4.64280 0.00001 0.00000 0.00056 0.00056 4.64336 R25 4.52221 -0.00005 0.00000 -0.00136 -0.00136 4.52085 R26 5.24860 -0.00002 0.00000 -0.00099 -0.00099 5.24761 R27 2.03319 0.00005 0.00000 0.00012 0.00012 2.03332 R28 2.02997 0.00002 0.00000 0.00003 0.00003 2.03001 R29 2.62526 0.00008 0.00000 0.00010 0.00010 2.62536 R30 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R31 2.62506 0.00010 0.00000 0.00023 0.00023 2.62529 R32 2.03319 0.00004 0.00000 0.00011 0.00011 2.03330 R33 2.03002 -0.00001 0.00000 0.00001 0.00001 2.03003 A1 2.06288 -0.00001 0.00000 0.00002 0.00002 2.06290 A2 2.06297 -0.00002 0.00000 -0.00014 -0.00014 2.06283 A3 2.10295 0.00004 0.00000 0.00011 0.00011 2.10306 A4 2.07700 0.00003 0.00000 0.00021 0.00021 2.07721 A5 2.07494 -0.00003 0.00000 -0.00034 -0.00034 2.07460 A6 1.98642 0.00001 0.00000 0.00014 0.00014 1.98655 A7 2.07743 -0.00005 0.00000 -0.00036 -0.00036 2.07707 A8 2.07448 0.00003 0.00000 0.00026 0.00026 2.07474 A9 1.98628 0.00003 0.00000 0.00018 0.00018 1.98646 A10 1.98635 0.00003 0.00000 0.00018 0.00018 1.98652 A11 2.07719 0.00000 0.00000 -0.00002 -0.00002 2.07717 A12 2.07474 -0.00003 0.00000 -0.00018 -0.00018 2.07456 A13 2.06262 0.00002 0.00000 0.00022 0.00022 2.06284 A14 2.10317 -0.00002 0.00000 -0.00005 -0.00005 2.10312 A15 2.06277 0.00001 0.00000 0.00005 0.00005 2.06282 A16 2.07714 0.00001 0.00000 -0.00002 -0.00002 2.07712 A17 2.07472 0.00001 0.00000 0.00000 0.00000 2.07472 A18 1.98663 -0.00001 0.00000 -0.00010 -0.00010 1.98654 D1 0.31592 -0.00002 0.00000 -0.00033 -0.00033 0.31559 D2 2.87140 0.00000 0.00000 -0.00027 -0.00027 2.87113 D3 3.10307 -0.00002 0.00000 -0.00038 -0.00038 3.10269 D4 -0.62463 -0.00001 0.00000 -0.00032 -0.00032 -0.62495 D5 -0.31620 0.00001 0.00000 0.00053 0.00053 -0.31567 D6 -2.87132 0.00000 0.00000 0.00032 0.00032 -2.87100 D7 -3.10333 0.00002 0.00000 0.00055 0.00055 -3.10278 D8 0.62473 0.00001 0.00000 0.00034 0.00034 0.62507 D9 -0.31685 0.00003 0.00000 0.00103 0.00103 -0.31581 D10 -3.10319 0.00000 0.00000 0.00033 0.00033 -3.10286 D11 -2.87216 0.00002 0.00000 0.00102 0.00102 -2.87114 D12 0.62469 -0.00001 0.00000 0.00032 0.00032 0.62501 D13 3.10201 0.00001 0.00000 0.00064 0.00064 3.10266 D14 -0.62536 0.00002 0.00000 0.00038 0.00038 -0.62498 D15 0.31570 -0.00002 0.00000 -0.00009 -0.00009 0.31561 D16 2.87152 -0.00001 0.00000 -0.00035 -0.00035 2.87116 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002537 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-2.947146D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058411 -0.058913 0.022787 2 1 0 -0.049394 0.023117 1.095464 3 6 0 1.124637 0.183324 -0.664003 4 1 0 2.056031 0.152592 -0.126135 5 1 0 1.204107 -0.132752 -1.687607 6 6 0 -1.281746 0.018349 -0.631103 7 1 0 -2.185154 -0.138283 -0.068026 8 1 0 -1.345356 -0.307596 -1.652733 9 1 0 -2.354057 2.027780 -1.553014 10 6 0 -1.422642 1.996922 -1.015189 11 1 0 -1.502042 2.313071 0.008396 12 6 0 -0.239596 2.239191 -1.702073 13 1 0 -0.248720 2.157073 -2.774751 14 6 0 0.983784 2.161994 -1.048333 15 1 0 1.887152 2.318530 -1.611489 16 1 0 1.047452 2.487883 -0.026695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389230 2.121259 0.000000 4 H 2.130205 2.437598 1.075983 0.000000 5 H 2.127169 3.056312 1.074237 1.801497 0.000000 6 C 1.389277 2.121261 2.412256 3.378427 2.705272 7 H 2.130160 2.437463 3.378363 4.251544 3.756349 8 H 2.127308 3.056383 2.705449 3.756555 2.555689 9 H 3.479573 4.042843 4.036541 5.000118 4.164917 10 C 2.676748 3.199464 3.146601 4.036475 3.447820 11 H 2.776794 2.921608 3.447808 4.164810 4.022650 12 C 2.879106 3.573985 2.676809 3.479565 2.776796 13 H 3.573938 4.424033 3.199539 4.042893 2.921624 14 C 2.676919 3.199705 2.020565 2.457205 2.392294 15 H 3.479700 4.043109 2.457288 2.631745 2.545806 16 H 2.776968 2.921880 2.392302 2.545722 3.106588 6 7 8 9 10 6 C 0.000000 7 H 1.075980 0.000000 8 H 1.074250 1.801450 0.000000 9 H 2.457149 2.631643 2.545859 0.000000 10 C 2.020427 2.457161 2.392329 1.075984 0.000000 11 H 2.392329 2.545902 3.106733 1.801477 1.074234 12 C 2.676787 3.479610 2.776915 2.130224 1.389280 13 H 3.199455 4.042869 2.921665 2.437581 2.121273 14 C 3.146732 4.036637 3.448052 3.378446 2.412308 15 H 4.036571 5.000189 4.165015 4.251565 3.378423 16 H 3.448053 4.165116 4.022962 3.756541 2.705462 11 12 13 14 15 11 H 0.000000 12 C 2.127188 0.000000 13 H 3.056314 1.075856 0.000000 14 C 2.705333 1.389242 2.121229 0.000000 15 H 3.756420 2.130155 2.437457 1.075976 0.000000 16 H 2.555721 2.127259 3.056355 1.074244 1.801485 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 -1.412521 0.000975 -0.277712 2 1 0 -1.804318 0.001185 -1.279681 3 6 0 -0.976245 1.206796 0.256724 4 1 0 -1.299251 2.126690 -0.198470 5 1 0 -0.821972 1.278345 1.317415 6 6 0 -0.977895 -1.205460 0.256802 7 1 0 -1.302313 -2.124853 -0.198394 8 1 0 -0.823782 -1.277343 1.317508 9 1 0 1.299260 -2.126720 0.198290 10 6 0 0.976158 -1.206812 -0.256810 11 1 0 0.821956 -1.278287 -1.317514 12 6 0 1.412504 -0.000991 0.277696 13 1 0 1.804230 -0.001314 1.279702 14 6 0 0.977998 1.205495 -0.256710 15 1 0 1.302367 2.124844 0.198599 16 1 0 0.823828 1.277433 -1.317397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908819 4.0335507 2.4716662 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 231.7601252621 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) = -231.619322468 A.U. after 13 cycles Convg = 0.2568D-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 0.000010201 0.000014670 0.000008111 2 1 0.000001389 -0.000000120 0.000001607 3 6 0.000006657 -0.000025243 -0.000015758 4 1 0.000000384 -0.000000611 0.000006432 5 1 0.000013580 0.000004520 -0.000003932 6 6 -0.000017553 0.000020369 -0.000015200 7 1 -0.000008155 0.000002284 0.000006922 8 1 0.000003640 0.000005299 0.000004200 9 1 -0.000000154 -0.000001195 -0.000007547 10 6 0.000003850 -0.000016046 0.000019216 11 1 -0.000013689 -0.000004180 0.000008935 12 6 0.000008829 -0.000015550 -0.000021422 13 1 -0.000001171 0.000004724 0.000002241 14 6 -0.000020399 0.000018754 0.000014625 15 1 0.000009206 -0.000005228 -0.000006173 16 1 0.000003385 -0.000002445 -0.000002255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025243 RMS 0.000010860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021803 RMS 0.000007476 Search for a saddle point. Step number 10 out of a maximum of 77 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 --- -0.03746 0.00827 0.01047 0.01118 0.01529 Eigenvalues --- 0.01558 0.01800 0.02183 0.02203 0.02236 Eigenvalues --- 0.02468 0.02696 0.03007 0.03280 0.03569 Eigenvalues --- 0.03698 0.06606 0.08987 0.09812 0.10174 Eigenvalues --- 0.11455 0.11521 0.11902 0.11960 0.14759 Eigenvalues --- 0.15021 0.16806 0.17753 0.27770 0.35729 Eigenvalues --- 0.36444 0.37262 0.37975 0.38306 0.38809 Eigenvalues --- 0.39050 0.39378 0.39523 0.39956 0.45355 Eigenvalues --- 0.46360 0.497571000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00040 0.12230 -0.12842 0.14903 -0.03957 R6 R7 R8 R9 R10 1 0.00699 -0.11464 0.01774 0.00541 0.00605 R11 R12 R13 R14 R15 1 -0.15480 -0.35748 -0.13940 -0.11947 -0.26031 R16 R17 R18 R19 R20 1 0.04923 -0.06135 0.00236 -0.00511 0.21209 R21 R22 R23 R24 R25 1 0.38221 0.09119 0.15102 0.13356 0.10825 R26 R27 R28 R29 R30 1 -0.00417 -0.00530 -0.00298 -0.12724 0.00052 R31 R32 R33 A1 A2 1 0.12405 -0.00097 0.00353 -0.02448 0.02184 A3 A4 A5 A6 A7 1 -0.00801 -0.04272 -0.06691 -0.02493 0.07290 A8 A9 A10 A11 A12 1 0.08813 0.01156 0.02500 0.05111 0.07466 A13 A14 A15 A16 A17 1 0.02046 0.00744 -0.02414 -0.05122 -0.06912 A18 D1 D2 D3 D4 1 -0.02545 0.15911 -0.09565 0.13005 -0.12471 D5 D6 D7 D8 D9 1 0.18407 -0.13590 0.22232 -0.09766 0.17052 D10 D11 D12 D13 D14 1 0.16357 -0.11385 -0.12079 0.19899 -0.07654 D15 D16 1 0.18320 -0.09234 RFO step: Lambda0=7.796017252D-09 Lambda=-3.71391202D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021178 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62526 0.00002 0.00000 0.00010 0.00010 2.62536 R3 2.62535 0.00002 0.00000 0.00002 0.00002 2.62537 R4 5.05832 0.00000 0.00000 0.00022 0.00022 5.05854 R5 5.24738 0.00001 0.00000 0.00055 0.00055 5.24793 R6 5.44072 -0.00001 0.00000 -0.00019 -0.00019 5.44053 R7 5.05864 0.00000 0.00000 -0.00027 -0.00027 5.05838 R8 5.24771 0.00000 0.00000 -0.00014 -0.00014 5.24757 R9 2.03331 0.00000 0.00000 -0.00001 -0.00001 2.03330 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 5.05844 0.00000 0.00000 -0.00008 -0.00008 5.05836 R12 3.81831 0.00000 0.00000 -0.00014 -0.00014 3.81817 R13 4.64360 0.00000 0.00000 -0.00024 -0.00024 4.64336 R14 4.52080 0.00000 0.00000 0.00004 0.00004 4.52084 R15 4.64344 0.00001 0.00000 -0.00013 -0.00013 4.64331 R16 5.24738 0.00001 0.00000 0.00015 0.00015 5.24754 R17 4.52078 0.00000 0.00000 -0.00004 -0.00004 4.52074 R18 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R19 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R20 4.64334 0.00000 0.00000 0.00007 0.00007 4.64341 R21 3.81805 -0.00001 0.00000 0.00019 0.00019 3.81824 R22 4.52085 -0.00001 0.00000 0.00002 0.00002 4.52086 R23 5.05840 0.00000 0.00000 0.00002 0.00002 5.05842 R24 4.64336 0.00000 0.00000 0.00005 0.00005 4.64341 R25 4.52085 -0.00001 0.00000 -0.00006 -0.00006 4.52079 R26 5.24761 0.00000 0.00000 0.00005 0.00005 5.24766 R27 2.03332 0.00001 0.00000 0.00000 0.00000 2.03331 R28 2.03001 0.00001 0.00000 0.00004 0.00004 2.03005 R29 2.62536 0.00002 0.00000 -0.00003 -0.00003 2.62533 R30 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03307 R31 2.62529 0.00000 0.00000 0.00006 0.00006 2.62535 R32 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R33 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03000 A1 2.06290 0.00000 0.00000 -0.00010 -0.00010 2.06279 A2 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06282 A3 2.10306 0.00001 0.00000 0.00012 0.00012 2.10319 A4 2.07721 -0.00001 0.00000 -0.00016 -0.00016 2.07705 A5 2.07460 0.00002 0.00000 0.00028 0.00028 2.07488 A6 1.98655 0.00000 0.00000 -0.00008 -0.00008 1.98647 A7 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A8 2.07474 0.00000 0.00000 0.00003 0.00003 2.07477 A9 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A10 1.98652 0.00000 0.00000 -0.00003 -0.00003 1.98649 A11 2.07717 -0.00002 0.00000 -0.00014 -0.00014 2.07702 A12 2.07456 0.00002 0.00000 0.00030 0.00030 2.07486 A13 2.06284 0.00000 0.00000 -0.00005 -0.00005 2.06279 A14 2.10312 0.00000 0.00000 0.00008 0.00008 2.10320 A15 2.06282 0.00000 0.00000 -0.00001 -0.00001 2.06281 A16 2.07712 0.00000 0.00000 -0.00004 -0.00004 2.07708 A17 2.07472 0.00001 0.00000 0.00004 0.00004 2.07476 A18 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 0.31559 -0.00001 0.00000 -0.00008 -0.00008 0.31551 D2 2.87113 0.00000 0.00000 -0.00004 -0.00004 2.87109 D3 3.10269 -0.00001 0.00000 -0.00006 -0.00006 3.10263 D4 -0.62495 0.00001 0.00000 -0.00002 -0.00002 -0.62498 D5 -0.31567 0.00000 0.00000 0.00017 0.00017 -0.31550 D6 -2.87100 0.00000 0.00000 -0.00003 -0.00003 -2.87103 D7 -3.10278 0.00000 0.00000 0.00017 0.00017 -3.10261 D8 0.62507 0.00000 0.00000 -0.00003 -0.00003 0.62504 D9 -0.31581 0.00000 0.00000 0.00033 0.00033 -0.31548 D10 -3.10286 0.00000 0.00000 0.00024 0.00024 -3.10261 D11 -2.87114 0.00000 0.00000 0.00011 0.00011 -2.87102 D12 0.62501 -0.00001 0.00000 0.00002 0.00002 0.62503 D13 3.10266 0.00000 0.00000 0.00008 0.00008 3.10274 D14 -0.62498 0.00001 0.00000 0.00004 0.00004 -0.62493 D15 0.31561 -0.00001 0.00000 0.00000 0.00000 0.31561 D16 2.87116 0.00000 0.00000 -0.00004 -0.00004 2.87112 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-1.467090D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7768 -DE/DX = 0.0 ! ! R6 R(1,12) 2.8791 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6769 -DE/DX = 0.0 ! ! R8 R(1,16) 2.777 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,12) 2.6768 -DE/DX = 0.0 ! ! R12 R(3,14) 2.0206 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4573 -DE/DX = 0.0 ! ! R14 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R15 R(4,14) 2.4572 -DE/DX = 0.0 ! ! R16 R(5,12) 2.7768 -DE/DX = 0.0 ! ! R17 R(5,14) 2.3923 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4571 -DE/DX = 0.0 ! ! R21 R(6,10) 2.0204 -DE/DX = 0.0 ! ! R22 R(6,11) 2.3923 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R24 R(7,10) 2.4572 -DE/DX = 0.0 ! ! R25 R(8,10) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1953 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1916 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4966 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0153 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8658 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8212 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0073 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8737 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8158 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8194 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0128 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8635 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1918 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4998 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1909 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0102 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8726 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8201 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0821 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5037 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7713 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8072 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0864 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.4963 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7762 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8138 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.0949 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.7806 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.504 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.8102 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) 177.7692 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) -35.8085 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0832 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.5055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058411 -0.058913 0.022787 2 1 0 -0.049394 0.023117 1.095464 3 6 0 1.124637 0.183324 -0.664003 4 1 0 2.056031 0.152592 -0.126135 5 1 0 1.204107 -0.132752 -1.687607 6 6 0 -1.281746 0.018349 -0.631103 7 1 0 -2.185154 -0.138283 -0.068026 8 1 0 -1.345356 -0.307596 -1.652733 9 1 0 -2.354057 2.027780 -1.553014 10 6 0 -1.422642 1.996922 -1.015189 11 1 0 -1.502042 2.313071 0.008396 12 6 0 -0.239596 2.239191 -1.702073 13 1 0 -0.248720 2.157073 -2.774751 14 6 0 0.983784 2.161994 -1.048333 15 1 0 1.887152 2.318530 -1.611489 16 1 0 1.047452 2.487883 -0.026695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389230 2.121259 0.000000 4 H 2.130205 2.437598 1.075983 0.000000 5 H 2.127169 3.056312 1.074237 1.801497 0.000000 6 C 1.389277 2.121261 2.412256 3.378427 2.705272 7 H 2.130160 2.437463 3.378363 4.251544 3.756349 8 H 2.127308 3.056383 2.705449 3.756555 2.555689 9 H 3.479573 4.042843 4.036541 5.000118 4.164917 10 C 2.676748 3.199464 3.146601 4.036475 3.447820 11 H 2.776794 2.921608 3.447808 4.164810 4.022650 12 C 2.879106 3.573985 2.676809 3.479565 2.776796 13 H 3.573938 4.424033 3.199539 4.042893 2.921624 14 C 2.676919 3.199705 2.020565 2.457205 2.392294 15 H 3.479700 4.043109 2.457288 2.631745 2.545806 16 H 2.776968 2.921880 2.392302 2.545722 3.106588 6 7 8 9 10 6 C 0.000000 7 H 1.075980 0.000000 8 H 1.074250 1.801450 0.000000 9 H 2.457149 2.631643 2.545859 0.000000 10 C 2.020427 2.457161 2.392329 1.075984 0.000000 11 H 2.392329 2.545902 3.106733 1.801477 1.074234 12 C 2.676787 3.479610 2.776915 2.130224 1.389280 13 H 3.199455 4.042869 2.921665 2.437581 2.121273 14 C 3.146732 4.036637 3.448052 3.378446 2.412308 15 H 4.036571 5.000189 4.165015 4.251565 3.378423 16 H 3.448053 4.165116 4.022962 3.756541 2.705462 11 12 13 14 15 11 H 0.000000 12 C 2.127188 0.000000 13 H 3.056314 1.075856 0.000000 14 C 2.705333 1.389242 2.121229 0.000000 15 H 3.756420 2.130155 2.437457 1.075976 0.000000 16 H 2.555721 2.127259 3.056355 1.074244 1.801485 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 -1.412521 0.000975 -0.277712 2 1 0 -1.804318 0.001185 -1.279681 3 6 0 -0.976245 1.206796 0.256724 4 1 0 -1.299251 2.126690 -0.198470 5 1 0 -0.821972 1.278345 1.317415 6 6 0 -0.977895 -1.205460 0.256802 7 1 0 -1.302313 -2.124853 -0.198394 8 1 0 -0.823782 -1.277343 1.317508 9 1 0 1.299260 -2.126720 0.198290 10 6 0 0.976158 -1.206812 -0.256810 11 1 0 0.821956 -1.278287 -1.317514 12 6 0 1.412504 -0.000991 0.277696 13 1 0 1.804230 -0.001314 1.279702 14 6 0 0.977998 1.205495 -0.256710 15 1 0 1.302367 2.124844 0.198599 16 1 0 0.823828 1.277433 -1.317397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908819 4.0335507 2.4716662 ********************************************************************** 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 -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28004 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34109 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88842 0.89366 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98264 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12129 1.14695 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29575 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45975 1.48862 1.61262 1.62739 1.67683 Alpha virt. eigenvalues -- 1.77714 1.95838 2.00058 2.28237 2.30812 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303752 0.407687 0.438491 -0.044472 -0.049754 0.438413 2 H 0.407687 0.468723 -0.042371 -0.002377 0.002275 -0.042374 3 C 0.438491 -0.042371 5.373132 0.387648 0.397092 -0.112878 4 H -0.044472 -0.002377 0.387648 0.471736 -0.024074 0.003385 5 H -0.049754 0.002275 0.397092 -0.024074 0.474405 0.000554 6 C 0.438413 -0.042374 -0.112878 0.003385 0.000554 5.373105 7 H -0.044480 -0.002378 0.003387 -0.000062 -0.000042 0.387644 8 H -0.049730 0.002274 0.000554 -0.000042 0.001856 0.397079 9 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010554 10 C -0.055816 0.000216 -0.018453 0.000187 0.000461 0.093391 11 H -0.006386 0.000398 0.000461 -0.000011 -0.000005 -0.020999 12 C -0.052641 0.000010 -0.055800 0.001082 -0.006389 -0.055803 13 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000216 14 C -0.055783 0.000216 0.093252 -0.010546 -0.020998 -0.018447 15 H 0.001082 -0.000016 -0.010541 -0.000292 -0.000563 0.000187 16 H -0.006386 0.000398 -0.020997 -0.000563 0.000959 0.000461 7 8 9 10 11 12 1 C -0.044480 -0.049730 0.001083 -0.055816 -0.006386 -0.052641 2 H -0.002378 0.002274 -0.000016 0.000216 0.000398 0.000010 3 C 0.003387 0.000554 0.000187 -0.018453 0.000461 -0.055800 4 H -0.000062 -0.000042 0.000000 0.000187 -0.000011 0.001082 5 H -0.000042 0.001856 -0.000011 0.000461 -0.000005 -0.006389 6 C 0.387644 0.397079 -0.010554 0.093391 -0.020999 -0.055803 7 H 0.471759 -0.024079 -0.000292 -0.010552 -0.000562 0.001083 8 H -0.024079 0.474407 -0.000562 -0.021002 0.000959 -0.006387 9 H -0.000292 -0.000562 0.471739 0.387646 -0.024074 -0.044469 10 C -0.010552 -0.021002 0.387646 5.373134 0.397082 0.438401 11 H -0.000562 0.000959 -0.024074 0.397082 0.474416 -0.049751 12 C 0.001083 -0.006387 -0.044469 0.438401 -0.049751 5.303744 13 H -0.000016 0.000398 -0.002377 -0.042375 0.002275 0.407683 14 C 0.000187 0.000460 0.003385 -0.112861 0.000554 0.438500 15 H 0.000000 -0.000011 -0.000062 0.003386 -0.000042 -0.044482 16 H -0.000011 -0.000005 -0.000042 0.000554 0.001856 -0.049738 13 14 15 16 1 C 0.000010 -0.055783 0.001082 -0.006386 2 H 0.000004 0.000216 -0.000016 0.000398 3 C 0.000216 0.093252 -0.010541 -0.020997 4 H -0.000016 -0.010546 -0.000292 -0.000563 5 H 0.000398 -0.020998 -0.000563 0.000959 6 C 0.000216 -0.018447 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000460 -0.000011 -0.000005 9 H -0.002377 0.003385 -0.000062 -0.000042 10 C -0.042375 -0.112861 0.003386 0.000554 11 H 0.002275 0.000554 -0.000042 0.001856 12 C 0.407683 0.438500 -0.044482 -0.049738 13 H 0.468743 -0.042379 -0.002378 0.002275 14 C -0.042379 5.373112 0.387649 0.397084 15 H -0.002378 0.387649 0.471744 -0.024076 16 H 0.002275 0.397084 -0.024076 0.474396 Mulliken atomic charges: 1 1 C -0.225069 2 H 0.207332 3 C -0.433380 4 H 0.218416 5 H 0.223837 6 C -0.433379 7 H 0.218415 8 H 0.223830 9 H 0.218420 10 C -0.433398 11 H 0.223830 12 C -0.225044 13 H 0.207324 14 C -0.433386 15 H 0.218416 16 H 0.223836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017737 2 H 0.000000 3 C 0.008873 4 H 0.000000 5 H 0.000000 6 C 0.008866 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008853 11 H 0.000000 12 C -0.017720 13 H 0.000000 14 C 0.008866 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6419 ZZ= -36.8766 XY= 0.0065 XZ= 2.0249 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3225 ZZ= 2.0878 XY= 0.0065 XZ= 2.0249 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0009 ZZZ= 0.0001 XYY= 0.0004 XXY= -0.0011 XXZ= -0.0004 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0001 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6573 YYYY= -308.1961 ZZZZ= -86.4993 XXXY= 0.0446 XXXZ= 13.2348 YYYX= 0.0125 YYYZ= -0.0101 ZZZX= 2.6541 ZZZY= -0.0032 XXYY= -111.4779 XXZZ= -73.4652 YYZZ= -68.8261 XXYZ= -0.0033 YYXZ= 4.0248 ZZXY= 0.0024 N-N= 2.317601252621D+02 E-N=-1.001861167673D+03 KE= 2.312268664739D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,4,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 H,10,B10,3,A9,1,D8,0 C,10,B11,3,A10,1,D9,0 H,12,B12,10,A11,3,D10,0 C,12,B13,10,A12,3,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07584731 B2=1.38923037 B3=1.07598327 B4=1.07423684 B5=1.38927744 B6=1.07598044 B7=1.07425042 B8=4.03654124 B9=3.14660097 B10=1.07423396 B11=1.38928043 B12=1.07585557 B13=1.38924243 B14=1.07597578 B15=1.07424384 A1=118.19529073 A2=119.01527897 A3=118.86576161 A4=120.49660287 A5=119.00734075 A6=118.87369557 A7=56.95203438 A8=57.74345633 A9=97.07192621 A10=57.74623928 A11=118.19181934 A12=120.49983306 A13=119.01015678 A14=118.87256671 D1=18.08214459 D2=164.50370011 D3=177.77126141 D4=-177.77623988 D5=35.81384466 D6=32.19781519 D7=43.72704884 D8=60.20794269 D9=-179.99741347 D10=115.95909093 D11=-43.72669103 D12=177.76915973 D13=-35.80849968 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|11-Feb-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,-0.0584106254,-0.0589134651,0.0227866391|H,-0.0493940361,0.0231170937 ,1.0954641897|C,1.1246370438,0.183324186,-0.6640031027|H,2.0560305695, 0.1525923155,-0.1261354206|H,1.2041065605,-0.1327515903,-1.6876072728| C,-1.2817464006,0.0183489741,-0.6311031837|H,-2.1851535189,-0.13828315 61,-0.068026048|H,-1.3453559812,-0.3075955019,-1.652733245|H,-2.354056 6663,2.0277795121,-1.5530136989|C,-1.42264171,1.9969221145,-1.01518850 05|H,-1.5020415803,2.3130707599,0.0083955436|C,-0.2395963899,2.2391908 495,-1.702072587|H,-0.2487203538,2.1570732745,-2.7747508586|C,0.983783 8346,2.1619936835,-1.0483326214|H,1.8871523449,2.3185300094,-1.6114894 267|H,1.0474520075,2.4878825183,-0.0266953819||Version=IA32W-G03RevE.0 1|State=1-A|HF=-231.6193225|RMSD=2.568e-009|RMSF=1.086e-005|Thermal=0. |Dipole=-0.0000077,0.0000005,-0.0000093|PG=C01 [X(C6H10)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 12:24:31 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chair_ts(b).chk Charge = 0 Multiplicity = 1 C,0,-0.0584106254,-0.0589134651,0.0227866391 H,0,-0.0493940361,0.0231170937,1.0954641897 C,0,1.1246370438,0.183324186,-0.6640031027 H,0,2.0560305695,0.1525923155,-0.1261354206 H,0,1.2041065605,-0.1327515903,-1.6876072728 C,0,-1.2817464006,0.0183489741,-0.6311031837 H,0,-2.1851535189,-0.1382831561,-0.068026048 H,0,-1.3453559812,-0.3075955019,-1.652733245 H,0,-2.3540566663,2.0277795121,-1.5530136989 C,0,-1.42264171,1.9969221145,-1.0151885005 H,0,-1.5020415803,2.3130707599,0.0083955436 C,0,-0.2395963899,2.2391908495,-1.702072587 H,0,-0.2487203538,2.1570732745,-2.7747508586 C,0,0.9837838346,2.1619936835,-1.0483326214 H,0,1.8871523449,2.3185300094,-1.6114894267 H,0,1.0474520075,2.4878825183,-0.0266953819 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6767 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.7768 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.8791 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6769 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.777 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.6768 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.0206 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4573 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.3923 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.4572 calculate D2E/DX2 analytically ! ! R16 R(5,12) 2.7768 calculate D2E/DX2 analytically ! ! R17 R(5,14) 2.3923 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.4571 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.0204 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.3923 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.6768 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.4572 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.3923 calculate D2E/DX2 analytically ! ! R26 R(8,12) 2.7769 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R28 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1953 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1916 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4966 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0153 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8658 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8212 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0073 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8737 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8158 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8194 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0128 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8635 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1918 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.4998 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1909 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.0102 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8726 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8201 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0821 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5037 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7713 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.8072 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -18.0864 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -164.4963 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -177.7762 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 35.8138 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -18.0949 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -177.7806 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -164.504 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 35.8102 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 177.7692 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) -35.8085 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 18.0832 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 164.5055 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 -0.058411 -0.058913 0.022787 2 1 0 -0.049394 0.023117 1.095464 3 6 0 1.124637 0.183324 -0.664003 4 1 0 2.056031 0.152592 -0.126135 5 1 0 1.204107 -0.132752 -1.687607 6 6 0 -1.281746 0.018349 -0.631103 7 1 0 -2.185154 -0.138283 -0.068026 8 1 0 -1.345356 -0.307596 -1.652733 9 1 0 -2.354057 2.027780 -1.553014 10 6 0 -1.422642 1.996922 -1.015189 11 1 0 -1.502042 2.313071 0.008396 12 6 0 -0.239596 2.239191 -1.702073 13 1 0 -0.248720 2.157073 -2.774751 14 6 0 0.983784 2.161994 -1.048333 15 1 0 1.887152 2.318530 -1.611489 16 1 0 1.047452 2.487883 -0.026695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389230 2.121259 0.000000 4 H 2.130205 2.437598 1.075983 0.000000 5 H 2.127169 3.056312 1.074237 1.801497 0.000000 6 C 1.389277 2.121261 2.412256 3.378427 2.705272 7 H 2.130160 2.437463 3.378363 4.251544 3.756349 8 H 2.127308 3.056383 2.705449 3.756555 2.555689 9 H 3.479573 4.042843 4.036541 5.000118 4.164917 10 C 2.676748 3.199464 3.146601 4.036475 3.447820 11 H 2.776794 2.921608 3.447808 4.164810 4.022650 12 C 2.879106 3.573985 2.676809 3.479565 2.776796 13 H 3.573938 4.424033 3.199539 4.042893 2.921624 14 C 2.676919 3.199705 2.020565 2.457205 2.392294 15 H 3.479700 4.043109 2.457288 2.631745 2.545806 16 H 2.776968 2.921880 2.392302 2.545722 3.106588 6 7 8 9 10 6 C 0.000000 7 H 1.075980 0.000000 8 H 1.074250 1.801450 0.000000 9 H 2.457149 2.631643 2.545859 0.000000 10 C 2.020427 2.457161 2.392329 1.075984 0.000000 11 H 2.392329 2.545902 3.106733 1.801477 1.074234 12 C 2.676787 3.479610 2.776915 2.130224 1.389280 13 H 3.199455 4.042869 2.921665 2.437581 2.121273 14 C 3.146732 4.036637 3.448052 3.378446 2.412308 15 H 4.036571 5.000189 4.165015 4.251565 3.378423 16 H 3.448053 4.165116 4.022962 3.756541 2.705462 11 12 13 14 15 11 H 0.000000 12 C 2.127188 0.000000 13 H 3.056314 1.075856 0.000000 14 C 2.705333 1.389242 2.121229 0.000000 15 H 3.756420 2.130155 2.437457 1.075976 0.000000 16 H 2.555721 2.127259 3.056355 1.074244 1.801485 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 -1.412521 0.000975 -0.277712 2 1 0 -1.804318 0.001185 -1.279681 3 6 0 -0.976245 1.206796 0.256724 4 1 0 -1.299251 2.126690 -0.198470 5 1 0 -0.821972 1.278345 1.317415 6 6 0 -0.977895 -1.205460 0.256802 7 1 0 -1.302313 -2.124853 -0.198394 8 1 0 -0.823782 -1.277343 1.317508 9 1 0 1.299260 -2.126720 0.198290 10 6 0 0.976158 -1.206812 -0.256810 11 1 0 0.821956 -1.278287 -1.317514 12 6 0 1.412504 -0.000991 0.277696 13 1 0 1.804230 -0.001314 1.279702 14 6 0 0.977998 1.205495 -0.256710 15 1 0 1.302367 2.124844 0.198599 16 1 0 0.823828 1.277433 -1.317397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908819 4.0335507 2.4716662 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 231.7601252621 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: chair_ts(b).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) = -231.619322468 A.U. after 1 cycles Convg = 0.9964D-09 -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= 7.81D-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= 3.35D-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 -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28004 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34109 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88842 0.89366 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98264 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12129 1.14695 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29575 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45975 1.48862 1.61262 1.62739 1.67683 Alpha virt. eigenvalues -- 1.77714 1.95838 2.00058 2.28237 2.30812 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303752 0.407687 0.438491 -0.044472 -0.049754 0.438413 2 H 0.407687 0.468723 -0.042371 -0.002377 0.002275 -0.042374 3 C 0.438491 -0.042371 5.373131 0.387648 0.397092 -0.112878 4 H -0.044472 -0.002377 0.387648 0.471736 -0.024074 0.003385 5 H -0.049754 0.002275 0.397092 -0.024074 0.474405 0.000554 6 C 0.438413 -0.042374 -0.112878 0.003385 0.000554 5.373105 7 H -0.044480 -0.002378 0.003387 -0.000062 -0.000042 0.387644 8 H -0.049730 0.002274 0.000554 -0.000042 0.001856 0.397079 9 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010554 10 C -0.055816 0.000216 -0.018453 0.000187 0.000461 0.093391 11 H -0.006386 0.000398 0.000461 -0.000011 -0.000005 -0.020999 12 C -0.052641 0.000010 -0.055800 0.001082 -0.006389 -0.055803 13 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000216 14 C -0.055783 0.000216 0.093252 -0.010546 -0.020998 -0.018447 15 H 0.001082 -0.000016 -0.010541 -0.000292 -0.000563 0.000187 16 H -0.006386 0.000398 -0.020997 -0.000563 0.000959 0.000461 7 8 9 10 11 12 1 C -0.044480 -0.049730 0.001083 -0.055816 -0.006386 -0.052641 2 H -0.002378 0.002274 -0.000016 0.000216 0.000398 0.000010 3 C 0.003387 0.000554 0.000187 -0.018453 0.000461 -0.055800 4 H -0.000062 -0.000042 0.000000 0.000187 -0.000011 0.001082 5 H -0.000042 0.001856 -0.000011 0.000461 -0.000005 -0.006389 6 C 0.387644 0.397079 -0.010554 0.093391 -0.020999 -0.055803 7 H 0.471759 -0.024079 -0.000292 -0.010552 -0.000562 0.001083 8 H -0.024079 0.474407 -0.000562 -0.021002 0.000959 -0.006387 9 H -0.000292 -0.000562 0.471739 0.387646 -0.024074 -0.044469 10 C -0.010552 -0.021002 0.387646 5.373134 0.397082 0.438401 11 H -0.000562 0.000959 -0.024074 0.397082 0.474416 -0.049751 12 C 0.001083 -0.006387 -0.044469 0.438401 -0.049751 5.303744 13 H -0.000016 0.000398 -0.002377 -0.042375 0.002275 0.407683 14 C 0.000187 0.000460 0.003385 -0.112861 0.000554 0.438500 15 H 0.000000 -0.000011 -0.000062 0.003386 -0.000042 -0.044482 16 H -0.000011 -0.000005 -0.000042 0.000554 0.001856 -0.049738 13 14 15 16 1 C 0.000010 -0.055783 0.001082 -0.006386 2 H 0.000004 0.000216 -0.000016 0.000398 3 C 0.000216 0.093252 -0.010541 -0.020997 4 H -0.000016 -0.010546 -0.000292 -0.000563 5 H 0.000398 -0.020998 -0.000563 0.000959 6 C 0.000216 -0.018447 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000460 -0.000011 -0.000005 9 H -0.002377 0.003385 -0.000062 -0.000042 10 C -0.042375 -0.112861 0.003386 0.000554 11 H 0.002275 0.000554 -0.000042 0.001856 12 C 0.407683 0.438500 -0.044482 -0.049738 13 H 0.468743 -0.042379 -0.002378 0.002275 14 C -0.042379 5.373112 0.387649 0.397084 15 H -0.002378 0.387649 0.471744 -0.024076 16 H 0.002275 0.397084 -0.024076 0.474396 Mulliken atomic charges: 1 1 C -0.225069 2 H 0.207332 3 C -0.433380 4 H 0.218416 5 H 0.223837 6 C -0.433379 7 H 0.218415 8 H 0.223830 9 H 0.218420 10 C -0.433398 11 H 0.223830 12 C -0.225044 13 H 0.207324 14 C -0.433386 15 H 0.218416 16 H 0.223836 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017737 2 H 0.000000 3 C 0.008873 4 H 0.000000 5 H 0.000000 6 C 0.008866 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008853 11 H 0.000000 12 C -0.017720 13 H 0.000000 14 C 0.008866 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212465 2 H 0.027458 3 C 0.084178 4 H 0.018046 5 H -0.009722 6 C 0.084251 7 H 0.018004 8 H -0.009734 9 H 0.018029 10 C 0.084169 11 H -0.009736 12 C -0.212435 13 H 0.027448 14 C 0.084186 15 H 0.018038 16 H -0.009715 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185007 2 H 0.000000 3 C 0.092502 4 H 0.000000 5 H 0.000000 6 C 0.092521 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092462 11 H 0.000000 12 C -0.184987 13 H 0.000000 14 C 0.092509 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6419 ZZ= -36.8766 XY= 0.0065 XZ= 2.0249 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3225 ZZ= 2.0878 XY= 0.0065 XZ= 2.0249 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0009 ZZZ= 0.0001 XYY= 0.0004 XXY= -0.0011 XXZ= -0.0004 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0001 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6573 YYYY= -308.1961 ZZZZ= -86.4993 XXXY= 0.0446 XXXZ= 13.2348 YYYX= 0.0125 YYYZ= -0.0101 ZZZX= 2.6541 ZZZY= -0.0032 XXYY= -111.4779 XXZZ= -73.4652 YYZZ= -68.8261 XXYZ= -0.0033 YYXZ= 4.0248 ZZXY= 0.0024 N-N= 2.317601252621D+02 E-N=-1.001861167711D+03 KE= 2.312268664899D+02 Exact polarizability: 64.161 0.007 70.938 5.802 -0.005 49.765 Approx polarizability: 63.868 0.006 69.190 7.399 -0.006 45.878 Full mass-weighted force constant matrix: Low frequencies --- -817.9224 -3.7030 -1.7231 -0.0005 -0.0003 0.0002 Low frequencies --- 1.8947 209.5184 395.9603 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0457911 2.5577642 0.4528036 Diagonal vibrational hyperpolarizability: -0.0010290 -0.0210221 -0.0012773 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 -- -817.9224 209.5184 395.9603 Red. masses -- 9.8864 2.2189 6.7647 Frc consts -- 3.8968 0.0574 0.6249 IR Inten -- 5.8598 1.5752 0.0000 Raman Activ -- 0.0001 0.0000 16.9158 Depolar (P) -- 0.2710 0.6020 0.3839 Depolar (U) -- 0.4264 0.7515 0.5548 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 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 10 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 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 -0.25 -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 -- 419.1864 422.0314 497.0878 Red. masses -- 4.3760 1.9980 1.8038 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3557 0.0000 Raman Activ -- 17.2191 0.0000 3.8786 Depolar (P) -- 0.7500 0.7500 0.5424 Depolar (U) -- 0.8571 0.8571 0.7033 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 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 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 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -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 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0642 574.7746 876.1726 Red. masses -- 1.5775 2.6373 1.6029 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2919 0.0000 171.7474 Raman Activ -- 0.0000 36.2125 0.0012 Depolar (P) -- 0.6303 0.7495 0.7221 Depolar (U) -- 0.7732 0.8568 0.8386 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 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 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 -0.37 -0.03 0.12 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 -0.37 0.03 0.12 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 13 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.32 0.00 0.18 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 -0.36 0.03 0.11 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 -- 876.6527 905.1816 909.6080 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.0221 30.2216 0.0001 Raman Activ -- 9.7518 0.0000 0.7413 Depolar (P) -- 0.7222 0.4671 0.7500 Depolar (U) -- 0.8387 0.6368 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 -0.41 0.00 0.16 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 -0.30 0.02 0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.26 5 1 0.13 -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 -0.30 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 8 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 10 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 11 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 16 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1329 1087.1658 1097.1174 Red. masses -- 1.2973 1.9465 1.2732 Frc consts -- 0.7939 1.3555 0.9029 IR Inten -- 3.4771 0.0000 38.4243 Raman Activ -- 0.0000 36.4081 0.0000 Depolar (P) -- 0.2999 0.1282 0.7383 Depolar (U) -- 0.4614 0.2273 0.8494 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 -0.19 -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 -0.24 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 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 9 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 10 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 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 -- 1107.4118 1135.3563 1137.2962 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2927 2.7745 Raman Activ -- 3.5607 0.0000 0.0000 Depolar (P) -- 0.7500 0.4411 0.7470 Depolar (U) -- 0.8571 0.6122 0.8552 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 0.26 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 -0.27 0.10 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 1 -0.26 -0.16 -0.10 0.31 0.26 0.10 -0.24 -0.12 -0.06 10 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 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 -- 1164.9100 1221.9800 1247.3250 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9800 12.6033 7.7110 Depolar (P) -- 0.6646 0.0862 0.7500 Depolar (U) -- 0.7985 0.1588 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 -0.04 0.02 -0.01 0.34 -0.07 -0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 10 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 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 -- 1267.1276 1367.8431 1391.5855 Red. masses -- 1.3423 1.4595 1.8723 Frc consts -- 1.2698 1.6089 2.1362 IR Inten -- 6.1957 2.9396 0.0000 Raman Activ -- 0.0000 0.0000 23.8898 Depolar (P) -- 0.7143 0.4073 0.2107 Depolar (U) -- 0.8334 0.5789 0.3481 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 -0.19 -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 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 10 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 11 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 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 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8744 1414.4427 1575.2096 Red. masses -- 1.3655 1.9622 1.4006 Frc consts -- 1.6037 2.3130 2.0476 IR Inten -- 0.0001 1.1721 4.9125 Raman Activ -- 26.1122 0.0017 0.0000 Depolar (P) -- 0.7500 0.7495 0.1729 Depolar (U) -- 0.8571 0.8568 0.2948 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 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 10 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 11 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9474 1677.7185 1679.4542 Red. masses -- 1.2441 1.4323 1.2231 Frc consts -- 1.8904 2.3754 2.0326 IR Inten -- 0.0000 0.1980 11.5336 Raman Activ -- 18.3198 0.0002 0.0011 Depolar (P) -- 0.7500 0.7387 0.7473 Depolar (U) -- 0.8571 0.8497 0.8554 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 -0.08 -0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 9 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 10 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 11 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 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 -0.08 0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6942 1732.0115 3299.2597 Red. masses -- 1.2186 2.5169 1.0604 Frc consts -- 2.0280 4.4486 6.8009 IR Inten -- 0.0007 0.0000 19.0348 Raman Activ -- 18.7458 3.3311 0.0161 Depolar (P) -- 0.7470 0.7500 0.7282 Depolar (U) -- 0.8552 0.8571 0.8427 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 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 4 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.32 0.16 5 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 6 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 8 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 9 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 0.11 -0.33 0.17 10 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.31 0.16 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 34 35 36 A A A Frequencies -- 3299.7453 3304.0448 3306.1022 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7928 6.8399 6.8075 IR Inten -- 0.0062 0.0008 42.1117 Raman Activ -- 48.5973 148.5893 0.0023 Depolar (P) -- 0.7500 0.2700 0.3982 Depolar (U) -- 0.8571 0.4252 0.5696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.11 -0.33 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 5 1 -0.05 -0.01 -0.33 0.04 0.01 0.23 0.06 0.02 0.33 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 8 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 9 1 -0.11 0.31 -0.16 0.10 -0.29 0.15 -0.11 0.31 -0.16 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.33 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.33 -0.04 0.01 -0.23 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8760 3319.4641 3372.5462 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0347 7.4695 IR Inten -- 26.5733 0.0024 6.2717 Raman Activ -- 0.0352 320.3710 0.0021 Depolar (P) -- 0.1051 0.1411 0.7041 Depolar (U) -- 0.1902 0.2473 0.8264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.53 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 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 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 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 9 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 11 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1747 3378.5287 3383.0448 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4891 7.4997 IR Inten -- 0.0007 0.0005 43.2708 Raman Activ -- 124.8440 93.3843 0.0027 Depolar (P) -- 0.6432 0.7494 0.7167 Depolar (U) -- 0.7828 0.8567 0.8350 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 0.04 0.01 -0.02 0.04 4 1 0.09 -0.27 0.13 -0.10 0.29 -0.14 -0.09 0.27 -0.13 5 1 0.05 0.03 0.32 -0.06 -0.03 -0.39 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.10 0.30 0.15 0.09 0.26 0.12 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.37 0.05 -0.02 0.35 -0.06 0.03 -0.36 9 1 -0.09 0.26 -0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 10 6 0.01 -0.02 0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 11 1 -0.05 -0.03 -0.32 0.06 0.03 0.40 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.10 -0.30 -0.15 -0.09 -0.26 -0.12 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.36 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 393.11428 447.43238 730.17189 X 0.99990 0.00045 0.01381 Y -0.00045 1.00000 -0.00001 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19358 0.11862 Rotational constants (GHZ): 4.59088 4.03355 2.47167 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.9 (Joules/Mol) 95.77220 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.45 569.70 603.12 607.21 715.20 (Kelvin) 759.77 826.97 1260.62 1261.31 1302.35 1308.72 1466.30 1564.19 1578.51 1593.32 1633.52 1636.31 1676.04 1758.15 1794.62 1823.11 1968.02 2002.18 2031.37 2035.07 2266.37 2310.60 2413.86 2416.36 2418.14 2491.98 4746.89 4747.59 4753.78 4756.74 4772.24 4775.96 4852.34 4860.43 4860.94 4867.44 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813582D-57 -57.089599 -131.453659 Total V=0 0.129369D+14 13.111830 30.191104 Vib (Bot) 0.216981D-69 -69.663578 -160.406317 Vib (Bot) 1 0.948149D+00 -0.023124 -0.053244 Vib (Bot) 2 0.451464D+00 -0.345377 -0.795260 Vib (Bot) 3 0.419142D+00 -0.377639 -0.869546 Vib (Bot) 4 0.415411D+00 -0.381522 -0.878487 Vib (Bot) 5 0.331486D+00 -0.479535 -1.104171 Vib (Bot) 6 0.303405D+00 -0.517978 -1.192688 Vib (Bot) 7 0.266502D+00 -0.574299 -1.322372 Vib (V=0) 0.345025D+01 0.537851 1.238447 Vib (V=0) 1 0.157191D+01 0.196427 0.452290 Vib (V=0) 2 0.117366D+01 0.069543 0.160128 Vib (V=0) 3 0.115244D+01 0.061619 0.141883 Vib (V=0) 4 0.115005D+01 0.060717 0.139806 Vib (V=0) 5 0.109990D+01 0.041354 0.095221 Vib (V=0) 6 0.108485D+01 0.035371 0.081446 Vib (V=0) 7 0.106659D+01 0.027997 0.064466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108182 11.762024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010209 0.000014667 0.000008111 2 1 0.000001387 -0.000000120 0.000001608 3 6 0.000006659 -0.000025244 -0.000015761 4 1 0.000000380 -0.000000611 0.000006430 5 1 0.000013579 0.000004521 -0.000003930 6 6 -0.000017552 0.000020375 -0.000015199 7 1 -0.000008159 0.000002283 0.000006924 8 1 0.000003640 0.000005297 0.000004197 9 1 -0.000000157 -0.000001194 -0.000007548 10 6 0.000003850 -0.000016048 0.000019212 11 1 -0.000013690 -0.000004180 0.000008937 12 6 0.000008836 -0.000015555 -0.000021422 13 1 -0.000001173 0.000004724 0.000002242 14 6 -0.000020395 0.000018758 0.000014626 15 1 0.000009202 -0.000005228 -0.000006171 16 1 0.000003385 -0.000002446 -0.000002257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025244 RMS 0.000010860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021804 RMS 0.000007476 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 --- -0.04727 0.00863 0.01065 0.01342 0.01373 Eigenvalues --- 0.01665 0.02140 0.02442 0.02621 0.03175 Eigenvalues --- 0.03310 0.03568 0.04084 0.04273 0.04641 Eigenvalues --- 0.04712 0.08261 0.09006 0.11809 0.12431 Eigenvalues --- 0.12505 0.12599 0.13010 0.13476 0.15931 Eigenvalues --- 0.16006 0.18257 0.19583 0.31873 0.35360 Eigenvalues --- 0.35766 0.36308 0.36315 0.37515 0.38644 Eigenvalues --- 0.38987 0.39279 0.39704 0.40194 0.48194 Eigenvalues --- 0.48829 0.512951000.000001000.000001000.00000 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 --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.13948 -0.13950 0.13742 -0.05196 R6 R7 R8 R9 R10 1 -0.00001 -0.13745 0.05199 0.01564 0.01126 R11 R12 R13 R14 R15 1 -0.13742 -0.37803 -0.19680 -0.09491 -0.19674 R16 R17 R18 R19 R20 1 0.05202 -0.09492 -0.01565 -0.01127 0.19671 R21 R22 R23 R24 R25 1 0.37804 0.09498 0.13741 0.19674 0.09497 R26 R27 R28 R29 R30 1 -0.05197 -0.01565 -0.01127 -0.13951 0.00000 R31 R32 R33 A1 A2 1 0.13948 0.01565 0.01126 -0.02054 0.02054 A3 A4 A5 A6 A7 1 0.00000 -0.06346 -0.06774 -0.01760 0.06346 A8 A9 A10 A11 A12 1 0.06777 0.01762 0.01762 0.06349 0.06776 A13 A14 A15 A16 A17 1 0.02054 -0.00002 -0.02053 -0.06344 -0.06775 A18 D1 D2 D3 D4 1 -0.01761 0.16213 -0.11634 0.16621 -0.11227 D5 D6 D7 D8 D9 1 0.16213 -0.11634 0.16620 -0.11227 0.16213 D10 D11 D12 D13 D14 1 0.16623 -0.11634 -0.11224 0.16618 -0.11230 D15 D16 1 0.16213 -0.11635 Angle between quadratic step and forces= 67.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012694 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62526 0.00002 0.00000 0.00007 0.00007 2.62534 R3 2.62535 0.00002 0.00000 -0.00002 -0.00002 2.62534 R4 5.05832 0.00000 0.00000 0.00002 0.00002 5.05834 R5 5.24738 0.00001 0.00000 0.00015 0.00015 5.24753 R6 5.44072 -0.00001 0.00000 -0.00018 -0.00018 5.44054 R7 5.05864 0.00000 0.00000 -0.00030 -0.00030 5.05834 R8 5.24771 0.00000 0.00000 -0.00018 -0.00018 5.24753 R9 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 5.05844 0.00000 0.00000 -0.00009 -0.00009 5.05834 R12 3.81831 0.00000 0.00000 -0.00025 -0.00025 3.81806 R13 4.64360 0.00000 0.00000 -0.00029 -0.00029 4.64331 R14 4.52080 0.00000 0.00000 -0.00009 -0.00009 4.52070 R15 4.64344 0.00001 0.00000 -0.00013 -0.00013 4.64331 R16 5.24738 0.00001 0.00000 0.00015 0.00015 5.24753 R17 4.52078 0.00000 0.00000 -0.00008 -0.00008 4.52070 R18 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R19 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R20 4.64334 0.00000 0.00000 -0.00003 -0.00003 4.64331 R21 3.81805 -0.00001 0.00000 0.00001 0.00001 3.81806 R22 4.52085 -0.00001 0.00000 -0.00015 -0.00015 4.52070 R23 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R24 4.64336 0.00000 0.00000 -0.00005 -0.00005 4.64331 R25 4.52085 -0.00001 0.00000 -0.00015 -0.00015 4.52070 R26 5.24761 0.00000 0.00000 -0.00008 -0.00008 5.24753 R27 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R28 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R29 2.62536 0.00002 0.00000 -0.00002 -0.00002 2.62534 R30 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R31 2.62529 0.00000 0.00000 0.00005 0.00005 2.62534 R32 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R33 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A2 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A3 2.10306 0.00001 0.00000 0.00008 0.00008 2.10314 A4 2.07721 -0.00001 0.00000 -0.00013 -0.00013 2.07707 A5 2.07460 0.00002 0.00000 0.00015 0.00015 2.07474 A6 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A7 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A8 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A9 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A10 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A11 2.07717 -0.00002 0.00000 -0.00009 -0.00009 2.07707 A12 2.07456 0.00002 0.00000 0.00018 0.00018 2.07474 A13 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A14 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A15 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A16 2.07712 0.00000 0.00000 -0.00004 -0.00004 2.07707 A17 2.07472 0.00001 0.00000 0.00003 0.00003 2.07474 A18 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 0.31559 -0.00001 0.00000 -0.00003 -0.00003 0.31556 D2 2.87113 0.00000 0.00000 -0.00010 -0.00010 2.87103 D3 3.10269 -0.00001 0.00000 -0.00001 -0.00001 3.10268 D4 -0.62495 0.00001 0.00000 -0.00008 -0.00008 -0.62503 D5 -0.31567 0.00000 0.00000 0.00010 0.00010 -0.31556 D6 -2.87100 0.00000 0.00000 -0.00003 -0.00003 -2.87103 D7 -3.10278 0.00000 0.00000 0.00010 0.00010 -3.10268 D8 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D9 -0.31581 0.00000 0.00000 0.00025 0.00025 -0.31556 D10 -3.10286 0.00000 0.00000 0.00017 0.00017 -3.10268 D11 -2.87114 0.00000 0.00000 0.00010 0.00010 -2.87103 D12 0.62501 -0.00001 0.00000 0.00002 0.00002 0.62503 D13 3.10266 0.00000 0.00000 0.00003 0.00003 3.10268 D14 -0.62498 0.00001 0.00000 -0.00006 -0.00006 -0.62503 D15 0.31561 -0.00001 0.00000 -0.00005 -0.00005 0.31556 D16 2.87116 0.00000 0.00000 -0.00013 -0.00013 2.87103 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-9.818133D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7768 -DE/DX = 0.0 ! ! R6 R(1,12) 2.8791 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6769 -DE/DX = 0.0 ! ! R8 R(1,16) 2.777 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,12) 2.6768 -DE/DX = 0.0 ! ! R12 R(3,14) 2.0206 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4573 -DE/DX = 0.0 ! ! R14 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R15 R(4,14) 2.4572 -DE/DX = 0.0 ! ! R16 R(5,12) 2.7768 -DE/DX = 0.0 ! ! R17 R(5,14) 2.3923 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4571 -DE/DX = 0.0 ! ! R21 R(6,10) 2.0204 -DE/DX = 0.0 ! ! R22 R(6,11) 2.3923 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R24 R(7,10) 2.4572 -DE/DX = 0.0 ! ! R25 R(8,10) 2.3923 -DE/DX = 0.0 ! ! R26 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1953 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1916 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4966 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0153 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8658 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8212 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0073 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8737 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8158 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8194 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0128 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8635 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1918 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4998 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1909 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0102 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8726 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8201 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0821 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5037 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7713 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8072 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0864 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.4963 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7762 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8138 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.0949 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.7806 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.504 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.8102 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) 177.7692 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) -35.8085 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0832 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 12:25:38 2011.