Entering Link 1 = C:\G03W\l1.exe PID= 2312. 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 17-Feb-2009 ****************************************** %chk=chairTSinput.chk %mem=6MW %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 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 H 5 B5 4 A4 1 D3 0 H 5 B6 4 A5 1 D4 0 H 4 B7 1 A6 5 D5 0 H 1 B8 4 A7 5 D6 0 C 1 B9 4 A8 5 D7 0 C 10 B10 1 A9 4 D8 0 H 10 B11 1 A10 4 D9 0 C 11 B12 10 A11 1 D10 0 H 11 B13 10 A12 1 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.07223 B2 1.07404 B3 1.38846 B4 1.38832 B5 1.07397 B6 1.07227 B7 1.07567 B8 3.96033 B9 3.30012 B10 1.38832 B11 1.07397 B12 1.38846 B13 1.07567 B14 1.07223 B15 1.07404 A1 117.42123 A2 121.41632 A3 124.30702 A4 121.15898 A5 121.4045 A6 117.83793 A7 43.52826 A8 42.6069 A9 40.55332 A10 105.89652 A11 124.30702 A12 117.85504 A13 121.41632 A14 121.16245 D1 180. D2 180. D3 0. D4 180. D5 180. D6 -49.55962 D7 -69.22079 D8 -169.85002 D9 -50.20296 D10 77.62518 D11 -102.37482 D12 180. D13 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.4199 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.231 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.6005 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.3091 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.3392 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.6521 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3883 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0757 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.4645 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.2057 calculate D2E/DX2 analytically ! ! R14 R(4,12) 2.7064 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.3986 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.735 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.6436 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.074 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.2776 calculate D2E/DX2 analytically ! ! R21 R(5,10) 2.1342 calculate D2E/DX2 analytically ! ! R22 R(5,11) 2.4275 calculate D2E/DX2 analytically ! ! R23 R(5,12) 2.5889 calculate D2E/DX2 analytically ! ! R24 R(5,14) 2.729 calculate D2E/DX2 analytically ! ! R25 R(6,10) 2.575 calculate D2E/DX2 analytically ! ! R26 R(6,11) 2.6593 calculate D2E/DX2 analytically ! ! R27 R(7,10) 2.2613 calculate D2E/DX2 analytically ! ! R28 R(8,11) 2.7469 calculate D2E/DX2 analytically ! ! R29 R(8,13) 2.5933 calculate D2E/DX2 analytically ! ! R30 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R31 R(10,11) 1.3883 calculate D2E/DX2 analytically ! ! R32 R(10,12) 1.074 calculate D2E/DX2 analytically ! ! R33 R(11,13) 1.3885 calculate D2E/DX2 analytically ! ! R34 R(11,14) 1.0757 calculate D2E/DX2 analytically ! ! R35 R(13,15) 1.0722 calculate D2E/DX2 analytically ! ! R36 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4212 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4163 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1624 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 124.307 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 117.8379 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 117.855 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 121.159 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 121.4045 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 117.4365 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 121.4045 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 117.4365 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.159 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 124.307 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 117.855 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.8379 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 121.4163 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 121.1624 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 117.4212 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(8,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 180.0 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 80 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 1.072234 3 1 0 0.953369 0.000000 -0.494628 4 6 0 -1.184914 0.000000 -0.723738 5 6 0 -1.254929 0.000000 -2.110289 6 1 0 -0.365086 0.000000 -2.711619 7 1 0 -2.197135 0.000000 -2.622158 8 1 0 -2.109394 0.000000 -0.173824 9 1 0 -1.528223 -2.075868 -3.006573 10 6 0 -1.659732 -2.088749 -1.942476 11 6 0 -0.572503 -2.088946 -1.079135 12 1 0 -2.666366 -2.101525 -1.568387 13 6 0 -0.672798 -2.105100 0.305603 14 1 0 0.412447 -2.075715 -1.511300 15 1 0 0.199452 -2.104495 0.929193 16 1 0 -1.629573 -2.118704 0.793420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072234 0.000000 3 H 1.074043 1.834112 0.000000 4 C 1.388459 2.151636 2.150523 0.000000 5 C 2.455232 3.421008 2.736227 1.388317 0.000000 6 H 2.736086 3.801424 2.579413 2.150300 1.073973 7 H 3.420982 4.298364 3.801586 2.151416 1.072270 8 H 2.116544 2.449939 3.079518 1.075671 2.116603 9 H 3.960326 4.825076 4.096022 3.104582 2.277552 10 C 3.300121 4.025675 3.645193 2.464477 2.134221 11 C 2.419915 3.052842 2.652099 2.205686 2.427484 12 H 3.739753 4.301023 4.321094 2.706389 2.588865 13 C 2.231030 2.339193 2.777811 2.398593 3.256816 14 H 2.600526 3.339664 2.373776 2.735034 2.729015 15 H 2.309130 2.118760 2.650388 3.012897 3.972728 16 H 2.788177 2.687406 3.580442 2.643557 3.613972 6 7 8 9 10 6 H 0.000000 7 H 1.834232 0.000000 8 H 3.079451 2.449907 0.000000 9 H 2.397732 2.214598 3.559699 0.000000 10 C 2.574988 2.261336 2.773662 1.072270 0.000000 11 C 2.659271 3.063339 2.746874 2.151416 1.388317 12 H 3.319530 2.397294 2.582912 1.834232 1.073973 13 C 3.691850 3.914950 2.593280 3.420982 2.455232 14 H 2.520697 3.514614 3.529464 2.449907 2.116603 15 H 4.243007 4.773324 3.313052 4.298364 3.421008 16 H 4.286389 4.059213 2.377960 3.801586 2.736227 11 12 13 14 15 11 C 0.000000 12 H 2.150300 0.000000 13 C 1.388459 2.736086 0.000000 14 H 1.075671 3.079451 2.116544 0.000000 15 H 2.151636 3.801424 1.072234 2.449939 0.000000 16 H 2.150523 2.579413 1.074043 3.079518 1.834112 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 -1.300479 -1.002531 -0.228480 2 1 0 -2.247678 -0.874926 0.257541 3 1 0 -1.305888 -1.143607 -1.293204 4 6 0 -0.111344 -0.986485 0.488123 5 6 0 1.146005 -1.145459 -0.078644 6 1 0 1.264332 -1.293756 -1.135727 7 1 0 2.035363 -1.125128 0.520015 8 1 0 -0.168180 -0.841321 1.552438 9 1 0 2.201244 0.824769 -0.516725 10 6 0 1.323100 0.975487 0.079857 11 6 0 0.055980 0.984674 -0.487370 12 1 0 1.460548 1.119449 1.135225 13 6 0 -1.119682 1.174096 0.226603 14 1 0 -0.020132 0.835220 -1.549886 15 1 0 -2.075313 1.172496 -0.259661 16 1 0 -1.105781 1.328112 1.289455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6297634 4.3507233 2.6849297 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 236.3293417998 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) = -231.492562381 A.U. after 14 cycles Convg = 0.4579D-08 -V/T = 2.0002 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. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 4.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 70.13 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 -- -11.17036 -11.16995 -11.16759 -11.16682 -11.15752 Alpha occ. eigenvalues -- -11.15688 -1.12341 -1.01818 -0.96375 -0.86874 Alpha occ. eigenvalues -- -0.77028 -0.76623 -0.64894 -0.63624 -0.61331 Alpha occ. eigenvalues -- -0.59185 -0.55289 -0.52179 -0.51160 -0.50193 Alpha occ. eigenvalues -- -0.49248 -0.27835 -0.24866 Alpha virt. eigenvalues -- 0.12572 0.19717 0.26022 0.26107 0.27178 Alpha virt. eigenvalues -- 0.30281 0.31662 0.33565 0.36276 0.37292 Alpha virt. eigenvalues -- 0.38374 0.38406 0.44416 0.52707 0.54867 Alpha virt. eigenvalues -- 0.56886 0.61965 0.86973 0.89034 0.92989 Alpha virt. eigenvalues -- 0.93274 0.97556 1.01961 1.03565 1.06815 Alpha virt. eigenvalues -- 1.07328 1.08258 1.08868 1.16224 1.18887 Alpha virt. eigenvalues -- 1.25612 1.29250 1.29598 1.32928 1.35127 Alpha virt. eigenvalues -- 1.35344 1.39035 1.41154 1.41739 1.43048 Alpha virt. eigenvalues -- 1.47484 1.54544 1.58280 1.66384 1.80172 Alpha virt. eigenvalues -- 1.84018 1.85918 2.11979 2.20011 2.39791 Alpha virt. eigenvalues -- 2.53497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.393678 0.395977 0.396950 0.518202 -0.091649 0.001976 2 H 0.395977 0.451671 -0.020272 -0.046801 0.002465 0.000011 3 H 0.396950 -0.020272 0.459366 -0.052963 0.001661 0.001384 4 C 0.518202 -0.046801 -0.052963 5.562610 0.466098 -0.052757 5 C -0.091649 0.002465 0.001661 0.466098 5.427601 0.399709 6 H 0.001976 0.000011 0.001384 -0.052757 0.399709 0.462159 7 H 0.002522 -0.000043 0.000009 -0.046187 0.395839 -0.019543 8 H -0.037819 -0.001258 0.001819 0.407399 -0.037939 0.001811 9 H 0.000078 0.000000 0.000000 0.000675 -0.014450 -0.000393 10 C -0.017963 0.000047 0.000475 -0.098391 0.028150 -0.010049 11 C -0.114494 0.000110 0.000130 -0.273614 -0.106032 -0.000618 12 H 0.000409 0.000000 -0.000002 -0.000096 -0.009322 0.000459 13 C -0.019165 -0.009300 -0.003203 -0.120460 -0.021861 0.000513 14 H -0.000105 0.000178 0.000554 -0.001874 0.001103 0.000524 15 H -0.009950 -0.003213 0.000169 -0.000490 0.000089 -0.000001 16 H -0.003112 0.000195 0.000132 0.000188 0.000556 -0.000003 7 8 9 10 11 12 1 C 0.002522 -0.037819 0.000078 -0.017963 -0.114494 0.000409 2 H -0.000043 -0.001258 0.000000 0.000047 0.000110 0.000000 3 H 0.000009 0.001819 0.000000 0.000475 0.000130 -0.000002 4 C -0.046187 0.407399 0.000675 -0.098391 -0.273614 -0.000096 5 C 0.395839 -0.037939 -0.014450 0.028150 -0.106032 -0.009322 6 H -0.019543 0.001811 -0.000393 -0.010049 -0.000618 0.000459 7 H 0.450827 -0.001307 -0.003037 -0.014507 0.000277 -0.000448 8 H -0.001307 0.440960 0.000069 0.001335 -0.001708 0.000530 9 H -0.003037 0.000069 0.450871 0.395583 -0.046421 -0.019626 10 C -0.014507 0.001335 0.395583 5.411301 0.464681 0.399108 11 C 0.000277 -0.001708 -0.046421 0.464681 5.565283 -0.052513 12 H -0.000448 0.000530 -0.019626 0.399108 -0.052513 0.460389 13 C 0.000121 -0.000133 0.002522 -0.091511 0.520153 0.001979 14 H 0.000090 0.000125 -0.001284 -0.038324 0.407477 0.001810 15 H 0.000000 0.000193 -0.000044 0.002470 -0.046966 0.000010 16 H 0.000000 0.000452 0.000009 0.001579 -0.053160 0.001394 13 14 15 16 1 C -0.019165 -0.000105 -0.009950 -0.003112 2 H -0.009300 0.000178 -0.003213 0.000195 3 H -0.003203 0.000554 0.000169 0.000132 4 C -0.120460 -0.001874 -0.000490 0.000188 5 C -0.021861 0.001103 0.000089 0.000556 6 H 0.000513 0.000524 -0.000001 -0.000003 7 H 0.000121 0.000090 0.000000 0.000000 8 H -0.000133 0.000125 0.000193 0.000452 9 H 0.002522 -0.001284 -0.000044 0.000009 10 C -0.091511 -0.038324 0.002470 0.001579 11 C 0.520153 0.407477 -0.046966 -0.053160 12 H 0.001979 0.001810 0.000010 0.001394 13 C 5.405272 -0.037725 0.396842 0.397586 14 H -0.037725 0.441576 -0.001249 0.001825 15 H 0.396842 -0.001249 0.453426 -0.020235 16 H 0.397586 0.001825 -0.020235 0.460614 Mulliken atomic charges: 1 1 C -0.415537 2 H 0.230233 3 H 0.213792 4 C -0.261538 5 C -0.442017 6 H 0.214818 7 H 0.235386 8 H 0.225472 9 H 0.235447 10 C -0.433983 11 C -0.262585 12 H 0.215917 13 C -0.421631 14 H 0.225298 15 H 0.228950 16 H 0.211979 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.028488 2 H 0.000000 3 H 0.000000 4 C -0.036066 5 C 0.008187 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.017381 11 C -0.037288 12 H 0.000000 13 C 0.019298 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.004655 2 H 0.066874 3 H 0.024346 4 C -0.231103 5 C 0.001110 6 H 0.020332 7 H 0.071122 8 H 0.039767 9 H 0.067066 10 C 0.024459 11 C -0.219797 12 H 0.020532 13 C -0.023731 14 H 0.039560 15 H 0.070881 16 H 0.023928 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095875 2 H 0.000000 3 H 0.000000 4 C -0.191337 5 C 0.092564 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.112057 11 C -0.180237 12 H 0.000000 13 C 0.071078 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 542.9020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0430 Y= -0.0062 Z= -0.0011 Tot= 0.0434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1664 YY= -48.4814 ZZ= -35.7949 XY= -0.7687 XZ= 0.1925 YZ= 2.2666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6479 YY= -8.6672 ZZ= 4.0193 XY= -0.7687 XZ= 0.1925 YZ= 2.2666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6746 YYY= 0.0453 ZZZ= 0.0061 XYY= -0.0473 XXY= 0.0098 XXZ= 0.0022 XZZ= 0.2200 YZZ= -0.0386 YYZ= 0.1187 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.9204 YYYY= -361.4861 ZZZZ= -92.5815 XXXY= -3.7485 XXXZ= 0.1935 YYYX= -2.5407 YYYZ= 9.5090 ZZZX= 0.4381 ZZZY= 5.2274 XXYY= -115.1140 XXZZ= -69.4256 YYZZ= -67.7001 XXYZ= 1.0005 YYXZ= 0.6388 ZZXY= -0.3560 N-N= 2.363293417998D+02 E-N=-1.010900175703D+03 KE= 2.314518347951D+02 Exact polarizability: 86.681 -0.559 71.360 0.932 11.056 52.360 Approx polarizability: 89.485 -1.477 63.150 0.889 10.389 50.314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048626441 0.015170799 -0.009679377 2 1 -0.000858340 0.013135262 -0.002188167 3 1 -0.000668260 -0.000581500 0.001144149 4 6 0.020145184 0.145023449 0.009130912 5 6 -0.016283914 -0.015876692 0.023672694 6 1 -0.001367381 0.003826539 0.000367509 7 1 0.000717472 0.019035709 0.001234632 8 1 0.001636717 -0.001163939 -0.001459964 9 1 0.000522526 -0.018287654 0.001094954 10 6 0.029759701 0.018019517 0.002634971 11 6 -0.004452066 -0.146672177 0.020542807 12 1 0.001074915 -0.003259844 -0.000663642 13 6 0.020459468 -0.016439902 -0.044342300 14 1 -0.002215073 0.001144007 0.000494962 15 1 -0.001214205 -0.013846076 -0.002184172 16 1 0.001369696 0.000772501 0.000200033 ------------------------------------------------------------------- Cartesian Forces: Max 0.146672177 RMS 0.032988754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058949121 RMS 0.015334853 Search for a saddle point. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08380 -0.00511 0.00566 0.01185 0.01387 Eigenvalues --- 0.01427 0.01604 0.01794 0.02009 0.02229 Eigenvalues --- 0.02360 0.02398 0.02593 0.02909 0.03896 Eigenvalues --- 0.05314 0.07523 0.09396 0.10100 0.11038 Eigenvalues --- 0.11267 0.11746 0.12179 0.12246 0.12416 Eigenvalues --- 0.13817 0.15686 0.16788 0.28838 0.30402 Eigenvalues --- 0.35015 0.35643 0.36646 0.38225 0.38460 Eigenvalues --- 0.38778 0.39381 0.39633 0.40071 0.42260 Eigenvalues --- 0.43740 0.524511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01042 -0.00156 -0.13275 0.02457 0.46537 R6 R7 R8 R9 R10 1 -0.09010 0.14824 0.15832 0.04019 0.15838 R11 R12 R13 R14 R15 1 0.01316 -0.03610 -0.05589 0.09183 0.01924 R16 R17 R18 R19 R20 1 -0.07289 0.03913 0.01031 0.00396 -0.08444 R21 R22 R23 R24 R25 1 -0.30954 -0.03570 -0.17817 -0.00135 -0.17424 R26 R27 R28 R29 R30 1 0.09498 -0.07855 -0.07182 -0.09409 0.00465 R31 R32 R33 R34 R35 1 0.15652 0.01124 -0.13287 0.01269 -0.00951 R36 A1 A2 A3 A4 1 -0.00120 0.00872 -0.01379 0.00507 -0.03890 A5 A6 A7 A8 A9 1 0.07163 -0.03273 -0.04909 0.01928 0.02982 A10 A11 A12 A13 A14 1 0.01994 0.02678 -0.04672 -0.04041 -0.03267 A15 A16 A17 A18 D1 1 0.07309 -0.01258 0.00490 0.00767 0.21748 D2 D3 D4 D5 D6 1 0.24743 -0.03038 -0.00043 -0.04589 0.21818 D7 D8 D9 D10 D11 1 -0.07584 0.18823 0.20857 0.18699 -0.05209 D12 D13 D14 D15 D16 1 -0.07367 0.22785 -0.02128 0.24942 0.00029 RFO step: Lambda0=6.147746249D-05 Lambda=-7.30221598D-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)= 0.03026302 RMS(Int)= 0.00089522 Iteration 2 RMS(Cart)= 0.00087249 RMS(Int)= 0.00057108 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00057108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02623 -0.00580 0.00000 -0.00179 -0.00213 2.02409 R2 2.02965 -0.00141 0.00000 -0.00076 -0.00051 2.02914 R3 2.62381 -0.05895 0.00000 -0.03515 -0.03478 2.58903 R4 4.57298 0.01543 0.00000 0.04911 0.04901 4.62199 R5 4.21604 -0.00220 0.00000 -0.03578 -0.03594 4.18009 R6 4.91428 0.01537 0.00000 0.06003 0.06025 4.97453 R7 4.36362 0.01173 0.00000 0.02562 0.02662 4.39025 R8 4.42043 0.01103 0.00000 0.02289 0.02386 4.44430 R9 5.01174 0.00070 0.00000 0.00517 0.00452 5.01626 R10 2.62354 -0.03056 0.00000 -0.01420 -0.01375 2.60979 R11 2.03272 -0.01715 0.00000 -0.01184 -0.01165 2.02108 R12 4.65719 0.01181 0.00000 0.03515 0.03492 4.69211 R13 4.16814 0.04428 0.00000 0.12049 0.11949 4.28763 R14 5.11433 0.00634 0.00000 0.02214 0.02170 5.13603 R15 4.53268 0.01666 0.00000 0.05365 0.05355 4.58623 R16 5.16846 0.01325 0.00000 0.08262 0.08219 5.25066 R17 4.99560 0.00097 0.00000 0.00768 0.00706 5.00266 R18 2.02952 0.00083 0.00000 0.00136 0.00153 2.03105 R19 2.02630 -0.00532 0.00000 -0.00281 -0.00309 2.02320 R20 4.30395 0.01085 0.00000 0.03116 0.03196 4.33591 R21 4.03309 0.00313 0.00000 -0.03010 -0.02955 4.00354 R22 4.58728 0.01319 0.00000 0.03717 0.03700 4.62428 R23 4.89225 -0.00852 0.00000 -0.03565 -0.03572 4.85652 R24 5.15709 0.00184 0.00000 0.01966 0.01954 5.17663 R25 4.86602 -0.00869 0.00000 -0.03566 -0.03568 4.83034 R26 5.02529 0.00711 0.00000 0.02309 0.02270 5.04799 R27 4.27331 0.01164 0.00000 0.03556 0.03631 4.30961 R28 5.19084 0.01354 0.00000 0.08674 0.08631 5.27715 R29 4.90059 0.01624 0.00000 0.06609 0.06630 4.96689 R30 2.02630 -0.00520 0.00000 -0.00261 -0.00292 2.02337 R31 2.62354 -0.03113 0.00000 -0.01445 -0.01406 2.60948 R32 2.02952 0.00124 0.00000 0.00156 0.00179 2.03130 R33 2.62381 -0.05859 0.00000 -0.03537 -0.03502 2.58879 R34 2.03272 -0.01723 0.00000 -0.01213 -0.01189 2.02084 R35 2.02623 -0.00583 0.00000 -0.00190 -0.00224 2.02399 R36 2.02965 -0.00155 0.00000 -0.00092 -0.00068 2.02897 A1 2.04939 0.00246 0.00000 -0.00349 -0.00368 2.04571 A2 2.11911 -0.00571 0.00000 -0.00270 -0.00332 2.11579 A3 2.11468 0.00324 0.00000 0.00619 0.00659 2.12128 A4 2.16957 0.01129 0.00000 0.01588 0.01560 2.18517 A5 2.05666 -0.01255 0.00000 -0.01534 -0.01622 2.04044 A6 2.05696 0.00127 0.00000 -0.00054 -0.00127 2.05569 A7 2.11462 -0.00256 0.00000 -0.00259 -0.00297 2.11165 A8 2.11891 -0.00125 0.00000 -0.00063 -0.00151 2.11740 A9 2.04965 0.00381 0.00000 0.00322 0.00248 2.05214 A10 2.11891 -0.00129 0.00000 -0.00076 -0.00166 2.11725 A11 2.04965 0.00360 0.00000 0.00306 0.00236 2.05202 A12 2.11462 -0.00231 0.00000 -0.00230 -0.00260 2.11202 A13 2.16957 0.01198 0.00000 0.01772 0.01738 2.18695 A14 2.05696 0.00027 0.00000 -0.00455 -0.00523 2.05172 A15 2.05666 -0.01225 0.00000 -0.01318 -0.01414 2.04252 A16 2.11911 -0.00603 0.00000 -0.00261 -0.00322 2.11589 A17 2.11468 0.00339 0.00000 0.00582 0.00619 2.12088 A18 2.04939 0.00264 0.00000 -0.00320 -0.00336 2.04603 D1 3.14159 0.00672 0.00000 0.00757 0.00864 -3.13295 D2 0.00000 -0.01227 0.00000 -0.05959 -0.05913 -0.05913 D3 0.00000 0.00851 0.00000 0.03946 0.04022 0.04022 D4 3.14159 -0.01048 0.00000 -0.02770 -0.02756 3.11403 D5 0.00000 -0.01409 0.00000 -0.06331 -0.06415 -0.06415 D6 3.14159 -0.00233 0.00000 0.00655 0.00536 -3.13623 D7 3.14159 0.00490 0.00000 0.00386 0.00416 -3.13743 D8 0.00000 0.01666 0.00000 0.07372 0.07368 0.07368 D9 3.14159 -0.00237 0.00000 0.00576 0.00460 -3.13700 D10 0.00000 0.01681 0.00000 0.07474 0.07460 0.07460 D11 0.00000 -0.01412 0.00000 -0.06220 -0.06305 -0.06305 D12 3.14159 0.00506 0.00000 0.00678 0.00695 -3.13464 D13 3.14159 0.00681 0.00000 0.00698 0.00813 -3.13347 D14 0.00000 0.00825 0.00000 0.03809 0.03888 0.03888 D15 0.00000 -0.01237 0.00000 -0.06199 -0.06155 -0.06155 D16 3.14159 -0.01092 0.00000 -0.03088 -0.03080 3.11080 Item Value Threshold Converged? Maximum Force 0.058949 0.000450 NO RMS Force 0.015335 0.000300 NO Maximum Displacement 0.095688 0.001800 NO RMS Displacement 0.030862 0.001200 NO Predicted change in Energy=-2.582582D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030331 -0.000422 0.006925 2 1 0 -0.050636 0.026688 1.077494 3 1 0 0.933648 -0.025999 -0.465386 4 6 0 -1.187073 0.033154 -0.726474 5 6 0 -1.257035 -0.007245 -2.105151 6 1 0 -0.364976 -0.011017 -2.704629 7 1 0 -2.197330 0.027676 -2.615917 8 1 0 -2.106651 0.031048 -0.180378 9 1 0 -1.521334 -2.102210 -3.002838 10 6 0 -1.654122 -2.081766 -1.940577 11 6 0 -0.573809 -2.122276 -1.081444 12 1 0 -2.661173 -2.090776 -1.564787 13 6 0 -0.648979 -2.105700 0.286318 14 1 0 0.403724 -2.104213 -1.514662 15 1 0 0.234370 -2.132314 0.891408 16 1 0 -1.593677 -2.093731 0.796418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071104 0.000000 3 H 1.073773 1.830866 0.000000 4 C 1.370056 2.132096 2.137551 0.000000 5 C 2.442481 3.403789 2.736471 1.381042 0.000000 6 H 2.732147 3.795351 2.588602 2.142637 1.074783 7 H 3.402348 4.271953 3.798775 2.142579 1.070633 8 H 2.084989 2.410282 3.054162 1.069508 2.104296 9 H 3.962231 4.831591 4.095882 3.139003 2.294466 10 C 3.280466 4.015657 3.619243 2.482955 2.118584 11 C 2.445850 3.090756 2.654493 2.268915 2.447065 12 H 3.709607 4.275536 4.288907 2.717870 2.569960 13 C 2.212009 2.351820 2.719361 2.426930 3.239193 14 H 2.632407 3.386216 2.387629 2.778527 2.739356 15 H 2.323218 2.185669 2.601239 3.054062 3.964792 16 H 2.729339 2.637453 3.500720 2.647294 3.589687 6 7 8 9 10 6 H 0.000000 7 H 1.834908 0.000000 8 H 3.067091 2.437229 0.000000 9 H 2.408149 2.267839 3.586037 0.000000 10 C 2.556106 2.280549 2.786946 1.070724 0.000000 11 C 2.671284 3.100439 2.792549 2.142419 1.380879 12 H 3.301085 2.409952 2.593495 1.835035 1.074919 13 C 3.662530 3.920670 2.628366 3.402876 2.443347 14 H 2.527526 3.538812 3.555508 2.433212 2.101580 15 H 4.217891 4.783310 3.362922 4.271833 3.404277 16 H 4.254967 4.063102 2.394151 3.799955 2.737689 11 12 13 14 15 11 C 0.000000 12 H 2.142825 0.000000 13 C 1.369926 2.734179 0.000000 14 H 1.069381 3.065336 2.086077 0.000000 15 H 2.131995 3.797208 1.071050 2.412187 0.000000 16 H 2.137127 2.591302 1.073685 3.054638 1.830920 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 -1.298711 -0.985320 -0.231304 2 1 0 -2.237302 -0.893265 0.276472 3 1 0 -1.325447 -1.066938 -1.301637 4 6 0 -0.117901 -1.033303 0.461834 5 6 0 1.135668 -1.140920 -0.107604 6 1 0 1.253022 -1.254062 -1.169953 7 1 0 2.019515 -1.178097 0.495461 8 1 0 -0.174932 -0.918632 1.523646 9 1 0 2.200742 0.854200 -0.494498 10 6 0 1.322003 0.958377 0.108340 11 6 0 0.065935 1.031438 -0.460678 12 1 0 1.456427 1.066153 1.169361 13 6 0 -1.109151 1.169779 0.229782 14 1 0 -0.004732 0.910044 -1.520794 15 1 0 -2.050601 1.212341 -0.279147 16 1 0 -1.123757 1.267956 1.298869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987646 4.3943018 2.6787955 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 236.7098672014 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) = -231.518293204 A.U. after 13 cycles Convg = 0.3066D-08 -V/T = 1.9998 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033068539 0.009782913 -0.003311151 2 1 -0.000066316 0.011671103 -0.000825087 3 1 -0.000217910 0.000631665 0.001075990 4 6 0.009807768 0.126376832 0.007896538 5 6 -0.014835328 -0.020158706 0.015987790 6 1 -0.001974787 0.004072351 0.000051969 7 1 0.000239805 0.017458467 -0.000057032 8 1 -0.003996097 0.001359269 0.000299628 9 1 -0.000194274 -0.016702132 0.000024291 10 6 0.022131887 0.022209610 -0.000310363 11 6 0.000922556 -0.127814232 0.011504451 12 1 0.001257621 -0.003487598 -0.001410608 13 6 0.016731138 -0.011030361 -0.028048795 14 1 0.002819657 -0.001460203 -0.002750971 15 1 -0.000567890 -0.012425500 -0.000681433 16 1 0.001010709 -0.000483480 0.000554784 ------------------------------------------------------------------- Cartesian Forces: Max 0.127814232 RMS 0.028063916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037745437 RMS 0.011326008 Search for a saddle point. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.08367 -0.00374 0.00566 0.01185 0.01389 Eigenvalues --- 0.01428 0.01603 0.01775 0.02009 0.02228 Eigenvalues --- 0.02358 0.02397 0.02564 0.02907 0.03902 Eigenvalues --- 0.05231 0.07519 0.09383 0.10087 0.11031 Eigenvalues --- 0.11264 0.11719 0.12143 0.12226 0.12385 Eigenvalues --- 0.13805 0.15684 0.16771 0.28843 0.30397 Eigenvalues --- 0.35024 0.35636 0.36635 0.38210 0.38460 Eigenvalues --- 0.38766 0.39376 0.39615 0.40064 0.42253 Eigenvalues --- 0.43733 0.526351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00836 -0.00283 -0.13637 0.02893 0.46826 R6 R7 R8 R9 R10 1 -0.09006 0.14212 0.15249 0.04325 0.15920 R11 R12 R13 R14 R15 1 0.01204 -0.03744 -0.04923 0.09266 0.02354 R16 R17 R18 R19 R20 1 -0.06736 0.04221 0.01041 0.00443 -0.08501 R21 R22 R23 R24 R25 1 -0.31409 -0.03723 -0.18038 0.00030 -0.17625 R26 R27 R28 R29 R30 1 0.09570 -0.07918 -0.06578 -0.09327 0.00504 R31 R32 R33 R34 R35 1 0.15735 0.01140 -0.13621 0.01162 -0.00748 R36 A1 A2 A3 A4 1 -0.00247 0.01043 -0.00851 0.00439 -0.03959 A5 A6 A7 A8 A9 1 0.07340 -0.03213 -0.05447 0.01440 0.02458 A10 A11 A12 A13 A14 1 0.01530 0.02181 -0.05196 -0.04107 -0.03302 A15 A16 A17 A18 D1 1 0.07534 -0.00722 0.00420 0.00919 0.21204 D2 D3 D4 D5 D6 1 0.24135 -0.03183 -0.00252 -0.04569 0.22260 D7 D8 D9 D10 D11 1 -0.07894 0.18935 0.21279 0.18787 -0.05182 D12 D13 D14 D15 D16 1 -0.07674 0.22201 -0.02276 0.24293 -0.00185 RFO step: Lambda0=7.076860974D-05 Lambda=-5.97665125D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.02756088 RMS(Int)= 0.00074603 Iteration 2 RMS(Cart)= 0.00062964 RMS(Int)= 0.00045513 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00045513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02409 -0.00391 0.00000 -0.00076 -0.00102 2.02307 R2 2.02914 -0.00084 0.00000 -0.00018 -0.00001 2.02913 R3 2.58903 -0.03775 0.00000 -0.01780 -0.01752 2.57152 R4 4.62199 0.01300 0.00000 0.04383 0.04383 4.66582 R5 4.18009 -0.00291 0.00000 -0.04220 -0.04235 4.13774 R6 4.97453 0.01372 0.00000 0.06242 0.06259 5.03712 R7 4.39025 0.01019 0.00000 0.02477 0.02547 4.41572 R8 4.44430 0.00953 0.00000 0.02178 0.02246 4.46676 R9 5.01626 0.00041 0.00000 0.00096 0.00050 5.01676 R10 2.60979 -0.01904 0.00000 -0.00654 -0.00619 2.60360 R11 2.02108 -0.01117 0.00000 -0.00644 -0.00625 2.01483 R12 4.69211 0.00970 0.00000 0.03005 0.02994 4.72205 R13 4.28763 0.03480 0.00000 0.11482 0.11415 4.40177 R14 5.13603 0.00522 0.00000 0.01747 0.01715 5.15318 R15 4.58623 0.01405 0.00000 0.04833 0.04833 4.63456 R16 5.25066 0.01386 0.00000 0.09218 0.09176 5.34241 R17 5.00266 0.00076 0.00000 0.00403 0.00360 5.00626 R18 2.03105 0.00064 0.00000 0.00132 0.00147 2.03251 R19 2.02320 -0.00356 0.00000 -0.00147 -0.00169 2.02151 R20 4.33591 0.00960 0.00000 0.02988 0.03048 4.36639 R21 4.00354 0.00012 0.00000 -0.03723 -0.03683 3.96672 R22 4.62428 0.01070 0.00000 0.03187 0.03179 4.65608 R23 4.85652 -0.00790 0.00000 -0.03879 -0.03889 4.81763 R24 5.17663 0.00249 0.00000 0.02356 0.02350 5.20013 R25 4.83034 -0.00797 0.00000 -0.03852 -0.03857 4.79177 R26 5.04799 0.00579 0.00000 0.01837 0.01807 5.06607 R27 4.30961 0.01038 0.00000 0.03452 0.03505 4.34466 R28 5.27715 0.01432 0.00000 0.09676 0.09636 5.37351 R29 4.96689 0.01470 0.00000 0.06933 0.06948 5.03637 R30 2.02337 -0.00348 0.00000 -0.00135 -0.00159 2.02178 R31 2.60948 -0.01946 0.00000 -0.00675 -0.00644 2.60304 R32 2.03130 0.00091 0.00000 0.00147 0.00166 2.03296 R33 2.58879 -0.03750 0.00000 -0.01803 -0.01777 2.57102 R34 2.02084 -0.01122 0.00000 -0.00661 -0.00638 2.01445 R35 2.02399 -0.00393 0.00000 -0.00085 -0.00111 2.02288 R36 2.02897 -0.00094 0.00000 -0.00027 -0.00011 2.02887 A1 2.04571 0.00134 0.00000 -0.00377 -0.00403 2.04168 A2 2.11579 -0.00413 0.00000 -0.00218 -0.00266 2.11313 A3 2.12128 0.00272 0.00000 0.00495 0.00509 2.12637 A4 2.18517 0.00799 0.00000 0.00948 0.00889 2.19405 A5 2.04044 -0.00913 0.00000 -0.01118 -0.01183 2.02860 A6 2.05569 0.00019 0.00000 -0.00195 -0.00251 2.05319 A7 2.11165 -0.00182 0.00000 -0.00208 -0.00267 2.10898 A8 2.11740 -0.00125 0.00000 -0.00282 -0.00369 2.11371 A9 2.05214 0.00237 0.00000 0.00061 -0.00022 2.05192 A10 2.11725 -0.00129 0.00000 -0.00297 -0.00382 2.11343 A11 2.05202 0.00223 0.00000 0.00055 -0.00023 2.05178 A12 2.11202 -0.00161 0.00000 -0.00163 -0.00215 2.10988 A13 2.18695 0.00853 0.00000 0.01085 0.01021 2.19716 A14 2.05172 -0.00069 0.00000 -0.00516 -0.00571 2.04602 A15 2.04252 -0.00883 0.00000 -0.00955 -0.01026 2.03226 A16 2.11589 -0.00434 0.00000 -0.00199 -0.00245 2.11344 A17 2.12088 0.00278 0.00000 0.00450 0.00463 2.12550 A18 2.04603 0.00149 0.00000 -0.00348 -0.00372 2.04231 D1 -3.13295 0.00592 0.00000 0.00709 0.00785 -3.12510 D2 -0.05913 -0.01117 0.00000 -0.05835 -0.05800 -0.11713 D3 0.04022 0.00882 0.00000 0.04592 0.04644 0.08666 D4 3.11403 -0.00827 0.00000 -0.01952 -0.01941 3.09463 D5 -0.06415 -0.01397 0.00000 -0.06843 -0.06899 -0.13314 D6 -3.13623 -0.00188 0.00000 0.00617 0.00534 -3.13089 D7 -3.13743 0.00358 0.00000 -0.00215 -0.00199 -3.13942 D8 0.07368 0.01566 0.00000 0.07245 0.07235 0.14602 D9 -3.13700 -0.00196 0.00000 0.00520 0.00438 -3.13262 D10 0.07460 0.01580 0.00000 0.07333 0.07314 0.14774 D11 -0.06305 -0.01393 0.00000 -0.06714 -0.06771 -0.13076 D12 -3.13464 0.00382 0.00000 0.00099 0.00106 -3.13358 D13 -3.13347 0.00600 0.00000 0.00636 0.00716 -3.12631 D14 0.03888 0.00859 0.00000 0.04461 0.04514 0.08402 D15 -0.06155 -0.01138 0.00000 -0.06130 -0.06097 -0.12251 D16 3.11080 -0.00879 0.00000 -0.02305 -0.02298 3.08781 Item Value Threshold Converged? Maximum Force 0.037745 0.000450 NO RMS Force 0.011326 0.000300 NO Maximum Displacement 0.075322 0.001800 NO RMS Displacement 0.027906 0.001200 NO Predicted change in Energy=-2.027492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055821 -0.004381 0.016243 2 1 0 -0.090495 0.051235 1.084797 3 1 0 0.916075 -0.051515 -0.437826 4 6 0 -1.193124 0.063434 -0.727858 5 6 0 -1.261265 -0.016279 -2.101630 6 1 0 -0.366633 -0.020684 -2.698658 7 1 0 -2.197750 0.055785 -2.613628 8 1 0 -2.111470 0.061884 -0.186170 9 1 0 -1.517766 -2.128952 -3.001441 10 6 0 -1.648644 -2.073063 -1.941068 11 6 0 -0.571451 -2.152602 -1.086230 12 1 0 -2.655689 -2.081352 -1.562743 13 6 0 -0.626010 -2.102870 0.272290 14 1 0 0.400612 -2.131944 -1.523297 15 1 0 0.264532 -2.158297 0.863692 16 1 0 -1.560487 -2.069501 0.799849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070562 0.000000 3 H 1.073770 1.828146 0.000000 4 C 1.360788 2.121711 2.132147 0.000000 5 C 2.436928 3.395376 2.740491 1.377768 0.000000 6 H 2.732683 3.794200 2.599548 2.138742 1.075560 7 H 3.392300 4.256629 3.800202 2.136694 1.069738 8 H 2.066653 2.387427 3.040101 1.066202 2.097128 9 H 3.969571 4.846407 4.100176 3.175079 2.310593 10 C 3.263066 4.012024 3.595021 2.498799 2.099096 11 C 2.469043 3.130747 2.654756 2.329318 2.463890 12 H 3.683248 4.258828 4.259480 2.726946 2.549381 13 C 2.189596 2.363707 2.662770 2.452506 3.223803 14 H 2.665528 3.436511 2.402526 2.827084 2.751789 15 H 2.336697 2.248770 2.560661 3.097399 3.963512 16 H 2.672598 2.596073 3.425998 2.649199 3.567048 6 7 8 9 10 6 H 0.000000 7 H 1.834685 0.000000 8 H 3.060044 2.428999 0.000000 9 H 2.421069 2.320744 3.616352 0.000000 10 C 2.535696 2.299097 2.802120 1.069880 0.000000 11 C 2.680849 3.139230 2.843539 2.136376 1.377469 12 H 3.282748 2.425164 2.604724 1.834935 1.075796 13 C 3.637211 3.931753 2.665133 3.393114 2.438365 14 H 2.535263 3.567418 3.593236 2.421796 2.092237 15 H 4.202153 4.801744 3.417133 4.256371 3.396202 16 H 4.226404 4.071212 2.412181 3.801995 2.742337 11 12 13 14 15 11 C 0.000000 12 H 2.139203 0.000000 13 C 1.360524 2.736313 0.000000 14 H 1.066003 3.056975 2.068558 0.000000 15 H 2.121578 3.797526 1.070464 2.391009 0.000000 16 H 2.131289 2.604122 1.073629 3.040858 1.828293 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 -1.297897 -0.969447 -0.235446 2 1 0 -2.230988 -0.917686 0.286824 3 1 0 -1.340858 -0.997330 -1.307994 4 6 0 -0.120646 -1.075954 0.438704 5 6 0 1.131534 -1.130888 -0.133373 6 1 0 1.247448 -1.213091 -1.199504 7 1 0 2.010648 -1.224732 0.468866 8 1 0 -0.176250 -0.992594 1.500188 9 1 0 2.201938 0.888934 -0.470110 10 6 0 1.320408 0.942554 0.133773 11 6 0 0.073804 1.073546 -0.437402 12 1 0 1.450657 1.019120 1.198907 13 6 0 -1.106110 1.160537 0.234358 14 1 0 0.010712 0.979919 -1.497409 15 1 0 -2.035497 1.247116 -0.289700 16 1 0 -1.144368 1.208258 1.306244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5739540 4.4152155 2.6697398 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 236.7620342924 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) = -231.538364465 A.U. after 13 cycles Convg = 0.2773D-08 -V/T = 1.9997 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023148139 0.005750041 0.000238813 2 1 0.000398631 0.010185131 -0.000009552 3 1 -0.000139197 0.001732048 0.000868640 4 6 0.003805602 0.109635308 0.007097172 5 6 -0.013503551 -0.022254541 0.011334756 6 1 -0.002450962 0.004021670 -0.000010665 7 1 0.000038523 0.015563075 -0.000931865 8 1 -0.007337810 0.003749940 0.001276786 9 1 -0.000753112 -0.014832376 -0.000607493 10 6 0.017175765 0.024293463 -0.001702484 11 6 0.004005059 -0.110944521 0.006169695 12 1 0.001556090 -0.003444374 -0.001874813 13 6 0.013948223 -0.006915603 -0.017918651 14 1 0.005815332 -0.003961531 -0.004669727 15 1 -0.000185017 -0.010954549 0.000216232 16 1 0.000774562 -0.001623180 0.000523156 ------------------------------------------------------------------- Cartesian Forces: Max 0.110944521 RMS 0.024217003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028099422 RMS 0.008772851 Search for a saddle point. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.08309 -0.00103 0.00568 0.01181 0.01392 Eigenvalues --- 0.01430 0.01603 0.01797 0.02009 0.02225 Eigenvalues --- 0.02351 0.02395 0.02561 0.02912 0.03923 Eigenvalues --- 0.05167 0.07534 0.09356 0.10060 0.11008 Eigenvalues --- 0.11255 0.11656 0.12029 0.12173 0.12304 Eigenvalues --- 0.13769 0.15667 0.16716 0.28827 0.30379 Eigenvalues --- 0.35009 0.35615 0.36600 0.38158 0.38452 Eigenvalues --- 0.38734 0.39361 0.39558 0.40041 0.42231 Eigenvalues --- 0.43710 0.526771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00645 -0.00375 -0.13954 0.03447 0.46545 R6 R7 R8 R9 R10 1 -0.08521 0.13708 0.14746 0.04529 0.15977 R11 R12 R13 R14 R15 1 0.01096 -0.03829 -0.03741 0.09371 0.02930 R16 R17 R18 R19 R20 1 -0.05603 0.04442 0.01065 0.00472 -0.08466 R21 R22 R23 R24 R25 1 -0.32304 -0.03788 -0.18623 0.00297 -0.18185 R26 R27 R28 R29 R30 1 0.09684 -0.07853 -0.05390 -0.08729 0.00526 R31 R32 R33 R34 R35 1 0.15799 0.01176 -0.13921 0.01063 -0.00559 R36 A1 A2 A3 A4 1 -0.00340 0.01225 -0.00405 0.00541 -0.03836 A5 A6 A7 A8 A9 1 0.07343 -0.03217 -0.06024 0.00815 0.01855 A10 A11 A12 A13 A14 1 0.00929 0.01607 -0.05742 -0.03990 -0.03382 A15 A16 A17 A18 D1 1 0.07575 -0.00269 0.00520 0.01088 0.20754 D2 D3 D4 D5 D6 1 0.23222 -0.03021 -0.00554 -0.05049 0.22740 D7 D8 D9 D10 D11 1 -0.08270 0.19519 0.21741 0.19344 -0.05645 D12 D13 D14 D15 D16 1 -0.08042 0.21715 -0.02122 0.23331 -0.00506 RFO step: Lambda0=1.968820484D-04 Lambda=-4.98531255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.02515129 RMS(Int)= 0.00060657 Iteration 2 RMS(Cart)= 0.00048509 RMS(Int)= 0.00032930 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00032930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02307 -0.00267 0.00000 -0.00002 -0.00016 2.02291 R2 2.02913 -0.00062 0.00000 -0.00027 -0.00018 2.02895 R3 2.57152 -0.02439 0.00000 -0.00606 -0.00591 2.56560 R4 4.66582 0.01080 0.00000 0.03879 0.03887 4.70468 R5 4.13774 -0.00290 0.00000 -0.04869 -0.04882 4.08891 R6 5.03712 0.01202 0.00000 0.06383 0.06398 5.10109 R7 4.41572 0.00890 0.00000 0.02399 0.02432 4.44004 R8 4.46676 0.00829 0.00000 0.02073 0.02106 4.48782 R9 5.01676 0.00014 0.00000 -0.00178 -0.00205 5.01471 R10 2.60360 -0.01169 0.00000 -0.00374 -0.00357 2.60004 R11 2.01483 -0.00724 0.00000 -0.00335 -0.00321 2.01162 R12 4.72205 0.00800 0.00000 0.02886 0.02886 4.75091 R13 4.40177 0.02810 0.00000 0.11236 0.11200 4.51378 R14 5.15318 0.00418 0.00000 0.01248 0.01235 5.16554 R15 4.63456 0.01170 0.00000 0.04327 0.04335 4.67792 R16 5.34241 0.01394 0.00000 0.10134 0.10099 5.44340 R17 5.00626 0.00057 0.00000 0.00202 0.00180 5.00806 R18 2.03251 0.00037 0.00000 0.00080 0.00089 2.03341 R19 2.02151 -0.00225 0.00000 -0.00019 -0.00030 2.02121 R20 4.36639 0.00829 0.00000 0.03009 0.03039 4.39677 R21 3.96672 -0.00179 0.00000 -0.03446 -0.03421 3.93251 R22 4.65608 0.00873 0.00000 0.03013 0.03015 4.68622 R23 4.81763 -0.00727 0.00000 -0.03666 -0.03678 4.78085 R24 5.20013 0.00294 0.00000 0.02919 0.02918 5.22931 R25 4.79177 -0.00728 0.00000 -0.03630 -0.03638 4.75539 R26 5.06607 0.00461 0.00000 0.01296 0.01285 5.07892 R27 4.34466 0.00902 0.00000 0.03453 0.03478 4.37944 R28 5.37351 0.01452 0.00000 0.10670 0.10640 5.47991 R29 5.03637 0.01305 0.00000 0.07172 0.07184 5.10821 R30 2.02178 -0.00220 0.00000 -0.00012 -0.00026 2.02152 R31 2.60304 -0.01203 0.00000 -0.00398 -0.00385 2.59919 R32 2.03296 0.00055 0.00000 0.00083 0.00095 2.03391 R33 2.57102 -0.02417 0.00000 -0.00615 -0.00602 2.56499 R34 2.01445 -0.00729 0.00000 -0.00351 -0.00335 2.01110 R35 2.02288 -0.00269 0.00000 -0.00013 -0.00026 2.02262 R36 2.02887 -0.00068 0.00000 -0.00033 -0.00025 2.02862 A1 2.04168 0.00074 0.00000 -0.00343 -0.00380 2.03788 A2 2.11313 -0.00293 0.00000 -0.00103 -0.00146 2.11167 A3 2.12637 0.00198 0.00000 0.00169 0.00154 2.12791 A4 2.19405 0.00506 0.00000 0.00208 0.00133 2.19539 A5 2.02860 -0.00630 0.00000 -0.00714 -0.00761 2.02099 A6 2.05319 -0.00040 0.00000 -0.00173 -0.00212 2.05106 A7 2.10898 -0.00151 0.00000 -0.00245 -0.00309 2.10589 A8 2.11371 -0.00122 0.00000 -0.00401 -0.00472 2.10899 A9 2.05192 0.00130 0.00000 -0.00199 -0.00272 2.04920 A10 2.11343 -0.00125 0.00000 -0.00399 -0.00466 2.10876 A11 2.05178 0.00122 0.00000 -0.00188 -0.00255 2.04923 A12 2.10988 -0.00134 0.00000 -0.00204 -0.00263 2.10725 A13 2.19716 0.00547 0.00000 0.00322 0.00244 2.19960 A14 2.04602 -0.00113 0.00000 -0.00448 -0.00489 2.04112 A15 2.03226 -0.00606 0.00000 -0.00596 -0.00649 2.02577 A16 2.11344 -0.00306 0.00000 -0.00085 -0.00127 2.11218 A17 2.12550 0.00200 0.00000 0.00127 0.00111 2.12661 A18 2.04231 0.00087 0.00000 -0.00312 -0.00347 2.03883 D1 -3.12510 0.00520 0.00000 0.00375 0.00410 -3.12100 D2 -0.11713 -0.00978 0.00000 -0.05794 -0.05773 -0.17486 D3 0.08666 0.00890 0.00000 0.05224 0.05249 0.13915 D4 3.09463 -0.00608 0.00000 -0.00944 -0.00934 3.08528 D5 -0.13314 -0.01324 0.00000 -0.06891 -0.06915 -0.20229 D6 -3.13089 -0.00140 0.00000 0.00163 0.00121 -3.12967 D7 -3.13942 0.00233 0.00000 -0.00607 -0.00599 3.13777 D8 0.14602 0.01416 0.00000 0.06446 0.06437 0.21039 D9 -3.13262 -0.00152 0.00000 0.00060 0.00018 -3.13244 D10 0.14774 0.01428 0.00000 0.06546 0.06530 0.21305 D11 -0.13076 -0.01318 0.00000 -0.06745 -0.06769 -0.19845 D12 -3.13358 0.00262 0.00000 -0.00258 -0.00256 -3.13615 D13 -3.12631 0.00526 0.00000 0.00267 0.00305 -3.12325 D14 0.08402 0.00870 0.00000 0.05085 0.05110 0.13512 D15 -0.12251 -0.01008 0.00000 -0.06165 -0.06147 -0.18398 D16 3.08781 -0.00665 0.00000 -0.01347 -0.01342 3.07439 Item Value Threshold Converged? Maximum Force 0.028099 0.000450 NO RMS Force 0.008773 0.000300 NO Maximum Displacement 0.060528 0.001800 NO RMS Displacement 0.025314 0.001200 NO Predicted change in Energy=-1.671544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078269 -0.011394 0.026097 2 1 0 -0.120016 0.074210 1.092329 3 1 0 0.898144 -0.074034 -0.416025 4 6 0 -1.202463 0.092033 -0.728044 5 6 0 -1.266171 -0.024516 -2.097498 6 1 0 -0.368100 -0.028472 -2.690204 7 1 0 -2.196619 0.082133 -2.614111 8 1 0 -2.121748 0.093914 -0.191315 9 1 0 -1.517594 -2.154033 -3.000462 10 6 0 -1.642310 -2.065297 -1.941726 11 6 0 -0.566047 -2.181074 -1.093154 12 1 0 -2.648150 -2.074011 -1.558810 13 6 0 -0.604435 -2.097014 0.261032 14 1 0 0.401540 -2.160113 -1.535779 15 1 0 0.288723 -2.183019 0.844532 16 1 0 -1.531870 -2.048415 0.799459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070477 0.000000 3 H 1.073675 1.825858 0.000000 4 C 1.357659 2.117963 2.130137 0.000000 5 C 2.433297 3.390931 2.741178 1.375880 0.000000 6 H 2.731773 3.792050 2.603332 2.135592 1.076033 7 H 3.386274 4.248534 3.799148 2.132063 1.069578 8 H 2.057709 2.378037 3.032894 1.064503 2.092743 9 H 3.977766 4.865104 4.103840 3.210609 2.326672 10 C 3.246085 4.012525 3.570265 2.514073 2.080993 11 C 2.489611 3.172001 2.653673 2.388587 2.479843 12 H 3.656585 4.246747 4.228719 2.733484 2.529917 13 C 2.163760 2.374854 2.609329 2.475447 3.208708 14 H 2.699382 3.488720 2.419130 2.880525 2.767230 15 H 2.349568 2.307282 2.531445 3.142052 3.966404 16 H 2.619256 2.566056 3.358653 2.650150 3.543885 6 7 8 9 10 6 H 0.000000 7 H 1.833441 0.000000 8 H 3.055275 2.423981 0.000000 9 H 2.436310 2.368709 3.648230 0.000000 10 C 2.516443 2.317501 2.820637 1.069743 0.000000 11 C 2.687647 3.177133 2.899843 2.131665 1.375434 12 H 3.265411 2.442641 2.616685 1.833827 1.076297 13 C 3.611719 3.943371 2.703151 3.387397 2.435228 14 H 2.543410 3.597345 3.640770 2.414210 2.085930 15 H 4.191401 4.823903 3.473870 4.248247 3.392046 16 H 4.196699 4.078429 2.432933 3.801416 2.743461 11 12 13 14 15 11 C 0.000000 12 H 2.136223 0.000000 13 C 1.357336 2.736627 0.000000 14 H 1.064228 3.050992 2.060217 0.000000 15 H 2.117844 3.796466 1.070326 2.383092 0.000000 16 H 2.128943 2.609247 1.073499 3.033791 1.826118 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 -1.298258 -0.951637 -0.240330 2 1 0 -2.229272 -0.941931 0.287912 3 1 0 -1.350569 -0.933628 -1.312578 4 6 0 -0.122492 -1.115808 0.418352 5 6 0 1.127674 -1.121087 -0.156193 6 1 0 1.240115 -1.174502 -1.225002 7 1 0 2.004004 -1.268369 0.439080 8 1 0 -0.175492 -1.065190 1.480329 9 1 0 2.205301 0.921044 -0.442243 10 6 0 1.318782 0.927396 0.156418 11 6 0 0.082400 1.112510 -0.417092 12 1 0 1.442469 0.975350 1.224508 13 6 0 -1.104883 1.149325 0.239691 14 1 0 0.028186 1.047251 -1.477933 15 1 0 -2.024864 1.282183 -0.290951 16 1 0 -1.159219 1.153604 1.311806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496734 4.4276087 2.6600088 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 236.6446879136 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) = -231.554937916 A.U. after 12 cycles Convg = 0.5090D-08 -V/T = 1.9997 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017216152 0.002203932 0.002136391 2 1 0.000608741 0.008788281 0.000379598 3 1 -0.000025310 0.002629470 0.000649493 4 6 0.000794298 0.094042318 0.006690849 5 6 -0.012406348 -0.021998321 0.008255225 6 1 -0.002678460 0.003767244 -0.000077735 7 1 0.000066385 0.013412253 -0.001451484 8 1 -0.009179477 0.005841737 0.001858427 9 1 -0.001164197 -0.012742594 -0.000852128 10 6 0.013716790 0.024115035 -0.002468872 11 6 0.005586327 -0.095262553 0.003529430 12 1 0.001654244 -0.003223461 -0.002121942 13 6 0.012117086 -0.003268961 -0.012023003 14 1 0.007609266 -0.006196632 -0.005662392 15 1 0.000002904 -0.009553481 0.000652025 16 1 0.000513901 -0.002554267 0.000506116 ------------------------------------------------------------------- Cartesian Forces: Max 0.095262553 RMS 0.020875181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023041834 RMS 0.007064161 Search for a saddle point. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.08208 0.00123 0.00570 0.01167 0.01391 Eigenvalues --- 0.01430 0.01601 0.01807 0.02009 0.02221 Eigenvalues --- 0.02344 0.02392 0.02584 0.02932 0.03948 Eigenvalues --- 0.05133 0.07478 0.09280 0.09994 0.10961 Eigenvalues --- 0.11239 0.11561 0.11848 0.12095 0.12193 Eigenvalues --- 0.13719 0.15629 0.16620 0.28760 0.30351 Eigenvalues --- 0.34964 0.35582 0.36540 0.38065 0.38430 Eigenvalues --- 0.38684 0.39325 0.39483 0.40001 0.42191 Eigenvalues --- 0.43674 0.524451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00480 -0.00452 -0.14102 0.03963 0.46020 R6 R7 R8 R9 R10 1 -0.07870 0.13348 0.14379 0.04633 0.15985 R11 R12 R13 R14 R15 1 0.01002 -0.03938 -0.02511 0.09409 0.03472 R16 R17 R18 R19 R20 1 -0.04275 0.04577 0.01082 0.00492 -0.08386 R21 R22 R23 R24 R25 1 -0.33247 -0.03864 -0.19285 0.00617 -0.18821 R26 R27 R28 R29 R30 1 0.09738 -0.07733 -0.04012 -0.07949 0.00539 R31 R32 R33 R34 R35 1 0.15815 0.01208 -0.14054 0.00983 -0.00394 R36 A1 A2 A3 A4 1 -0.00419 0.01473 0.00017 0.00746 -0.03686 A5 A6 A7 A8 A9 1 0.07277 -0.03240 -0.06609 0.00135 0.01242 A10 A11 A12 A13 A14 1 0.00279 0.01026 -0.06286 -0.03852 -0.03461 A15 A16 A17 A18 D1 1 0.07532 0.00160 0.00720 0.01328 0.20405 D2 D3 D4 D5 D6 1 0.22323 -0.02735 -0.00817 -0.05671 0.23126 D7 D8 D9 D10 D11 1 -0.08667 0.20130 0.22112 0.19929 -0.06248 D12 D13 D14 D15 D16 1 -0.08432 0.21329 -0.01843 0.22378 -0.00794 RFO step: Lambda0=3.252914354D-04 Lambda=-4.20518835D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.02368134 RMS(Int)= 0.00054845 Iteration 2 RMS(Cart)= 0.00044985 RMS(Int)= 0.00027271 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00027271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02291 -0.00184 0.00000 0.00048 0.00046 2.02336 R2 2.02895 -0.00044 0.00000 -0.00032 -0.00029 2.02867 R3 2.56560 -0.01615 0.00000 0.00016 0.00018 2.56578 R4 4.70468 0.00876 0.00000 0.03343 0.03356 4.73824 R5 4.08891 -0.00297 0.00000 -0.05508 -0.05522 4.03369 R6 5.10109 0.01053 0.00000 0.06488 0.06505 5.16614 R7 4.44004 0.00756 0.00000 0.02162 0.02168 4.46172 R8 4.48782 0.00701 0.00000 0.01816 0.01822 4.50604 R9 5.01471 -0.00002 0.00000 -0.00287 -0.00297 5.01174 R10 2.60004 -0.00689 0.00000 -0.00211 -0.00208 2.59796 R11 2.01162 -0.00463 0.00000 -0.00145 -0.00136 2.01026 R12 4.75091 0.00670 0.00000 0.02873 0.02881 4.77972 R13 4.51378 0.02304 0.00000 0.10974 0.10960 4.62338 R14 5.16554 0.00335 0.00000 0.00884 0.00889 5.17442 R15 4.67792 0.00954 0.00000 0.03789 0.03803 4.71595 R16 5.44340 0.01360 0.00000 0.10842 0.10812 5.55152 R17 5.00806 0.00046 0.00000 0.00158 0.00151 5.00957 R18 2.03341 0.00019 0.00000 0.00041 0.00047 2.03388 R19 2.02121 -0.00137 0.00000 0.00070 0.00068 2.02189 R20 4.39677 0.00695 0.00000 0.02922 0.02930 4.42607 R21 3.93251 -0.00282 0.00000 -0.03050 -0.03036 3.90215 R22 4.68622 0.00721 0.00000 0.02957 0.02964 4.71586 R23 4.78085 -0.00657 0.00000 -0.03467 -0.03482 4.74603 R24 5.22931 0.00334 0.00000 0.03580 0.03583 5.26514 R25 4.75539 -0.00653 0.00000 -0.03436 -0.03448 4.72090 R26 5.07892 0.00366 0.00000 0.00886 0.00889 5.08781 R27 4.37944 0.00761 0.00000 0.03341 0.03345 4.41289 R28 5.47991 0.01426 0.00000 0.11454 0.11431 5.59422 R29 5.10821 0.01156 0.00000 0.07370 0.07382 5.18204 R30 2.02152 -0.00134 0.00000 0.00071 0.00067 2.02220 R31 2.59919 -0.00715 0.00000 -0.00237 -0.00237 2.59683 R32 2.03391 0.00030 0.00000 0.00036 0.00043 2.03433 R33 2.56499 -0.01597 0.00000 0.00013 0.00012 2.56511 R34 2.01110 -0.00467 0.00000 -0.00161 -0.00151 2.00959 R35 2.02262 -0.00186 0.00000 0.00038 0.00035 2.02298 R36 2.02862 -0.00047 0.00000 -0.00034 -0.00031 2.02831 A1 2.03788 0.00039 0.00000 -0.00340 -0.00388 2.03400 A2 2.11167 -0.00212 0.00000 -0.00082 -0.00130 2.11037 A3 2.12791 0.00130 0.00000 -0.00135 -0.00175 2.12616 A4 2.19539 0.00286 0.00000 -0.00374 -0.00450 2.19089 A5 2.02099 -0.00428 0.00000 -0.00421 -0.00456 2.01643 A6 2.05106 -0.00063 0.00000 -0.00119 -0.00145 2.04961 A7 2.10589 -0.00138 0.00000 -0.00301 -0.00363 2.10226 A8 2.10899 -0.00111 0.00000 -0.00423 -0.00479 2.10420 A9 2.04920 0.00049 0.00000 -0.00429 -0.00488 2.04432 A10 2.10876 -0.00112 0.00000 -0.00411 -0.00461 2.10415 A11 2.04923 0.00045 0.00000 -0.00401 -0.00454 2.04469 A12 2.10725 -0.00123 0.00000 -0.00261 -0.00319 2.10407 A13 2.19960 0.00317 0.00000 -0.00278 -0.00356 2.19603 A14 2.04112 -0.00124 0.00000 -0.00359 -0.00388 2.03724 A15 2.02577 -0.00408 0.00000 -0.00346 -0.00387 2.02190 A16 2.11218 -0.00221 0.00000 -0.00073 -0.00120 2.11098 A17 2.12661 0.00130 0.00000 -0.00167 -0.00208 2.12453 A18 2.03883 0.00050 0.00000 -0.00308 -0.00355 2.03529 D1 -3.12100 0.00428 0.00000 -0.00026 -0.00021 -3.12121 D2 -0.17486 -0.00846 0.00000 -0.05656 -0.05646 -0.23132 D3 0.13915 0.00867 0.00000 0.05737 0.05739 0.19654 D4 3.08528 -0.00407 0.00000 0.00107 0.00113 3.08642 D5 -0.20229 -0.01199 0.00000 -0.06704 -0.06705 -0.26934 D6 -3.12967 -0.00097 0.00000 -0.00267 -0.00279 -3.13246 D7 3.13777 0.00131 0.00000 -0.00956 -0.00953 3.12825 D8 0.21039 0.01232 0.00000 0.05481 0.05474 0.26513 D9 -3.13244 -0.00111 0.00000 -0.00368 -0.00380 -3.13625 D10 0.21305 0.01243 0.00000 0.05611 0.05600 0.26904 D11 -0.19845 -0.01190 0.00000 -0.06549 -0.06551 -0.26396 D12 -3.13615 0.00164 0.00000 -0.00570 -0.00571 3.14133 D13 -3.12325 0.00432 0.00000 -0.00164 -0.00156 -3.12482 D14 0.13512 0.00848 0.00000 0.05589 0.05590 0.19102 D15 -0.18398 -0.00883 0.00000 -0.06098 -0.06090 -0.24488 D16 3.07439 -0.00467 0.00000 -0.00346 -0.00344 3.07095 Item Value Threshold Converged? Maximum Force 0.023042 0.000450 NO RMS Force 0.007064 0.000300 NO Maximum Displacement 0.064739 0.001800 NO RMS Displacement 0.023775 0.001200 NO Predicted change in Energy=-1.409733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099290 -0.020960 0.035836 2 1 0 -0.142431 0.095661 1.099310 3 1 0 0.879358 -0.092898 -0.399510 4 6 0 -1.213642 0.119301 -0.727077 5 6 0 -1.271358 -0.031652 -2.092324 6 1 0 -0.369259 -0.035088 -2.679342 7 1 0 -2.193970 0.105972 -2.616361 8 1 0 -2.135085 0.128172 -0.195569 9 1 0 -1.519922 -2.176727 -2.999328 10 6 0 -1.635016 -2.058738 -1.941999 11 6 0 -0.558509 -2.208085 -1.101045 12 1 0 -2.638760 -2.068058 -1.553009 13 6 0 -0.583860 -2.088618 0.250851 14 1 0 0.405292 -2.189819 -1.550082 15 1 0 0.308202 -2.206485 0.830792 16 1 0 -1.507137 -2.031081 0.795178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070718 0.000000 3 H 1.073524 1.823752 0.000000 4 C 1.357752 2.117484 2.129079 0.000000 5 C 2.429594 3.387804 2.737691 1.374780 0.000000 6 H 2.728604 3.787712 2.600004 2.132641 1.076283 7 H 3.382003 4.244423 3.794643 2.128524 1.069938 8 H 2.054325 2.376644 3.029411 1.063784 2.090274 9 H 3.984689 4.884676 4.105842 3.244792 2.342175 10 C 3.228440 4.014823 3.544838 2.529317 2.064927 11 C 2.507368 3.212775 2.652099 2.446585 2.495526 12 H 3.628216 4.236523 4.196305 2.738186 2.511493 13 C 2.134538 2.384495 2.558687 2.495571 3.192841 14 H 2.733805 3.541567 2.438367 2.937740 2.786192 15 H 2.361043 2.361153 2.511397 3.186259 3.971085 16 H 2.568895 2.545181 3.298362 2.650951 3.520082 6 7 8 9 10 6 H 0.000000 7 H 1.831239 0.000000 8 H 3.051872 2.421609 0.000000 9 H 2.452149 2.410750 3.681311 0.000000 10 C 2.498195 2.335201 2.843003 1.070100 0.000000 11 C 2.692351 3.213374 2.960334 2.128093 1.374182 12 H 3.248420 2.460683 2.630543 1.831788 1.076524 13 C 3.584560 3.953426 2.742216 3.383435 2.431956 14 H 2.553042 3.628190 3.696120 2.409758 2.081739 15 H 4.182698 4.846770 3.531812 4.244142 3.389144 16 H 4.165459 4.083789 2.457290 3.797322 2.740302 11 12 13 14 15 11 C 0.000000 12 H 2.133384 0.000000 13 C 1.357400 2.734400 0.000000 14 H 1.063428 3.046488 2.057187 0.000000 15 H 2.117353 3.792922 1.070514 2.382911 0.000000 16 H 2.127649 2.606899 1.073333 3.030318 1.824141 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 -1.299601 -0.930717 -0.244918 2 1 0 -2.231070 -0.962809 0.282124 3 1 0 -1.355910 -0.874524 -1.315490 4 6 0 -0.125452 -1.153431 0.399491 5 6 0 1.122164 -1.113226 -0.176578 6 1 0 1.229712 -1.138931 -1.247165 7 1 0 1.997261 -1.310443 0.406584 8 1 0 -0.175425 -1.137959 1.461988 9 1 0 2.210879 0.947193 -0.411442 10 6 0 1.317653 0.911828 0.176784 11 6 0 0.092425 1.149087 -0.398456 12 1 0 1.433003 0.932418 1.246911 13 6 0 -1.102850 1.137558 0.244756 14 1 0 0.047811 1.113996 -1.460368 15 1 0 -2.015068 1.318950 -0.285296 16 1 0 -1.167234 1.105516 1.315677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5285440 4.4361742 2.6507519 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 236.4710364024 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) = -231.568922088 A.U. after 12 cycles Convg = 0.2580D-08 -V/T = 1.9998 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012992845 -0.000775734 0.003315395 2 1 0.000683609 0.007420102 0.000513263 3 1 0.000164004 0.003341355 0.000494872 4 6 -0.000995657 0.079456417 0.006095064 5 6 -0.011382430 -0.020023981 0.006022729 6 1 -0.002716870 0.003387896 -0.000150381 7 1 0.000185473 0.011179134 -0.001682251 8 1 -0.010050919 0.007524306 0.002167599 9 1 -0.001403067 -0.010592911 -0.000859163 10 6 0.011062402 0.022280243 -0.002879052 11 6 0.006223152 -0.080595995 0.001781677 12 1 0.001602953 -0.002897371 -0.002206693 13 6 0.010678385 -0.000197343 -0.007936852 14 1 0.008612592 -0.008051192 -0.006079357 15 1 0.000061597 -0.008162367 0.000827769 16 1 0.000267621 -0.003292557 0.000575383 ------------------------------------------------------------------- Cartesian Forces: Max 0.080595995 RMS 0.017796277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018927025 RMS 0.005771485 Search for a saddle point. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.08101 0.00309 0.00575 0.01149 0.01390 Eigenvalues --- 0.01428 0.01600 0.01798 0.02008 0.02215 Eigenvalues --- 0.02337 0.02389 0.02598 0.02966 0.03978 Eigenvalues --- 0.05104 0.07359 0.09152 0.09874 0.10878 Eigenvalues --- 0.11211 0.11448 0.11625 0.11985 0.12076 Eigenvalues --- 0.13654 0.15574 0.16493 0.28675 0.30315 Eigenvalues --- 0.34908 0.35539 0.36456 0.37936 0.38401 Eigenvalues --- 0.38623 0.39236 0.39422 0.39939 0.42135 Eigenvalues --- 0.43630 0.521731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00342 -0.00529 -0.14225 0.04329 0.45493 R6 R7 R8 R9 R10 1 -0.07307 0.13073 0.14101 0.04689 0.15954 R11 R12 R13 R14 R15 1 0.00908 -0.04082 -0.01540 0.09388 0.03856 R16 R17 R18 R19 R20 1 -0.03125 0.04665 0.01086 0.00518 -0.08344 R21 R22 R23 R24 R25 1 -0.34006 -0.03974 -0.19830 0.00899 -0.19341 R26 R27 R28 R29 R30 1 0.09733 -0.07666 -0.02826 -0.07270 0.00559 R31 R32 R33 R34 R35 1 0.15795 0.01226 -0.14164 0.00902 -0.00256 R36 A1 A2 A3 A4 1 -0.00498 0.01790 0.00445 0.01013 -0.03561 A5 A6 A7 A8 A9 1 0.07200 -0.03256 -0.07188 -0.00518 0.00658 A10 A11 A12 A13 A14 1 -0.00340 0.00475 -0.06823 -0.03746 -0.03512 A15 A16 A17 A18 D1 1 0.07466 0.00593 0.00984 0.01641 0.20112 D2 D3 D4 D5 D6 1 0.21607 -0.02488 -0.00993 -0.06142 0.23384 D7 D8 D9 D10 D11 1 -0.09006 0.20521 0.22365 0.20297 -0.06708 D12 D13 D14 D15 D16 1 -0.08777 0.21002 -0.01598 0.21612 -0.00988 RFO step: Lambda0=3.394520470D-04 Lambda=-3.52932666D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.02233112 RMS(Int)= 0.00052543 Iteration 2 RMS(Cart)= 0.00043752 RMS(Int)= 0.00027190 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00027190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02336 -0.00123 0.00000 0.00092 0.00099 2.02435 R2 2.02867 -0.00029 0.00000 -0.00030 -0.00032 2.02835 R3 2.56578 -0.01038 0.00000 0.00430 0.00419 2.56997 R4 4.73824 0.00701 0.00000 0.02891 0.02906 4.76730 R5 4.03369 -0.00307 0.00000 -0.05793 -0.05811 3.97559 R6 5.16614 0.00914 0.00000 0.06547 0.06566 5.23180 R7 4.46172 0.00613 0.00000 0.01875 0.01862 4.48034 R8 4.50604 0.00565 0.00000 0.01514 0.01500 4.52104 R9 5.01174 0.00003 0.00000 -0.00138 -0.00134 5.01040 R10 2.59796 -0.00370 0.00000 -0.00058 -0.00066 2.59729 R11 2.01026 -0.00284 0.00000 -0.00002 0.00002 2.01028 R12 4.77972 0.00567 0.00000 0.02917 0.02929 4.80900 R13 4.62338 0.01893 0.00000 0.10671 0.10671 4.73009 R14 5.17442 0.00272 0.00000 0.00706 0.00723 5.18165 R15 4.71595 0.00766 0.00000 0.03336 0.03351 4.74946 R16 5.55152 0.01292 0.00000 0.11405 0.11381 5.66533 R17 5.00957 0.00054 0.00000 0.00357 0.00365 5.01322 R18 2.03388 0.00007 0.00000 0.00010 0.00014 2.03402 R19 2.02189 -0.00081 0.00000 0.00126 0.00132 2.02321 R20 4.42607 0.00566 0.00000 0.02764 0.02755 4.45362 R21 3.90215 -0.00323 0.00000 -0.02752 -0.02745 3.87470 R22 4.71586 0.00600 0.00000 0.02976 0.02986 4.74572 R23 4.74603 -0.00583 0.00000 -0.03414 -0.03431 4.71172 R24 5.26514 0.00370 0.00000 0.04394 0.04400 5.30914 R25 4.72090 -0.00578 0.00000 -0.03395 -0.03411 4.68680 R26 5.08781 0.00291 0.00000 0.00668 0.00683 5.09463 R27 4.41289 0.00624 0.00000 0.03164 0.03152 4.44441 R28 5.59422 0.01364 0.00000 0.12087 0.12069 5.71491 R29 5.18204 0.01016 0.00000 0.07512 0.07526 5.25730 R30 2.02220 -0.00081 0.00000 0.00122 0.00127 2.02346 R31 2.59683 -0.00392 0.00000 -0.00087 -0.00097 2.59586 R32 2.03433 0.00014 0.00000 0.00000 0.00004 2.03437 R33 2.56511 -0.01022 0.00000 0.00432 0.00419 2.56931 R34 2.00959 -0.00288 0.00000 -0.00019 -0.00015 2.00944 R35 2.02298 -0.00123 0.00000 0.00084 0.00091 2.02388 R36 2.02831 -0.00030 0.00000 -0.00029 -0.00031 2.02799 A1 2.03400 0.00019 0.00000 -0.00345 -0.00402 2.02998 A2 2.11037 -0.00156 0.00000 -0.00156 -0.00212 2.10825 A3 2.12616 0.00067 0.00000 -0.00428 -0.00487 2.12129 A4 2.19089 0.00125 0.00000 -0.00836 -0.00904 2.18186 A5 2.01643 -0.00277 0.00000 -0.00159 -0.00185 2.01458 A6 2.04961 -0.00067 0.00000 -0.00056 -0.00070 2.04891 A7 2.10226 -0.00130 0.00000 -0.00378 -0.00436 2.09790 A8 2.10420 -0.00095 0.00000 -0.00383 -0.00428 2.09992 A9 2.04432 -0.00009 0.00000 -0.00613 -0.00658 2.03774 A10 2.10415 -0.00094 0.00000 -0.00365 -0.00404 2.10011 A11 2.04469 -0.00008 0.00000 -0.00570 -0.00611 2.03858 A12 2.10407 -0.00117 0.00000 -0.00334 -0.00389 2.10018 A13 2.19603 0.00149 0.00000 -0.00756 -0.00825 2.18779 A14 2.03724 -0.00120 0.00000 -0.00263 -0.00282 2.03442 A15 2.02190 -0.00262 0.00000 -0.00131 -0.00163 2.02027 A16 2.11098 -0.00162 0.00000 -0.00159 -0.00214 2.10883 A17 2.12453 0.00067 0.00000 -0.00446 -0.00506 2.11946 A18 2.03529 0.00027 0.00000 -0.00315 -0.00372 2.03157 D1 -3.12121 0.00325 0.00000 -0.00333 -0.00348 -3.12469 D2 -0.23132 -0.00722 0.00000 -0.05283 -0.05279 -0.28411 D3 0.19654 0.00812 0.00000 0.06110 0.06092 0.25745 D4 3.08642 -0.00235 0.00000 0.01160 0.01161 3.09803 D5 -0.26934 -0.01043 0.00000 -0.06390 -0.06376 -0.33310 D6 -3.13246 -0.00061 0.00000 -0.00520 -0.00510 -3.13756 D7 3.12825 0.00048 0.00000 -0.01340 -0.01340 3.11485 D8 0.26513 0.01030 0.00000 0.04530 0.04526 0.31039 D9 -3.13625 -0.00076 0.00000 -0.00621 -0.00612 3.14082 D10 0.26904 0.01041 0.00000 0.04699 0.04692 0.31597 D11 -0.26396 -0.01033 0.00000 -0.06238 -0.06223 -0.32619 D12 3.14133 0.00085 0.00000 -0.00918 -0.00919 3.13214 D13 -3.12482 0.00325 0.00000 -0.00489 -0.00501 -3.12983 D14 0.19102 0.00795 0.00000 0.05956 0.05937 0.25039 D15 -0.24488 -0.00765 0.00000 -0.05784 -0.05782 -0.30271 D16 3.07095 -0.00296 0.00000 0.00660 0.00656 3.07751 Item Value Threshold Converged? Maximum Force 0.018927 0.000450 NO RMS Force 0.005771 0.000300 NO Maximum Displacement 0.069915 0.001800 NO RMS Displacement 0.022426 0.001200 NO Predicted change in Energy=-1.192205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118625 -0.032157 0.044853 2 1 0 -0.158511 0.115201 1.105161 3 1 0 0.860482 -0.107060 -0.388542 4 6 0 -1.225660 0.145339 -0.724879 5 6 0 -1.277313 -0.037848 -2.086066 6 1 0 -0.371056 -0.040684 -2.666779 7 1 0 -2.190907 0.127255 -2.619306 8 1 0 -2.149751 0.165170 -0.198262 9 1 0 -1.523177 -2.196950 -2.998274 10 6 0 -1.626450 -2.053181 -1.942237 11 6 0 -0.549378 -2.233812 -1.109019 12 1 0 -2.627594 -2.063290 -1.546567 13 6 0 -0.564928 -2.078624 0.241624 14 1 0 0.411434 -2.221698 -1.564438 15 1 0 0.322963 -2.228274 0.821521 16 1 0 -1.486915 -2.018489 0.787531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071241 0.000000 3 H 1.073356 1.821784 0.000000 4 C 1.359971 2.118670 2.128102 0.000000 5 C 2.425573 3.385124 2.730668 1.374428 0.000000 6 H 2.723370 3.781138 2.590647 2.129772 1.076355 7 H 3.378980 4.242927 3.787108 2.126236 1.070634 8 H 2.055119 2.380429 3.028501 1.063796 2.089537 9 H 3.989951 4.903726 4.106113 3.277675 2.356754 10 C 3.210390 4.017880 3.519401 2.544815 2.050403 11 C 2.522747 3.251650 2.651390 2.503054 2.511328 12 H 3.599034 4.227747 4.163476 2.742012 2.493337 13 C 2.103789 2.392433 2.513159 2.513306 3.176538 14 H 2.768550 3.593423 2.460908 2.997966 2.809477 15 H 2.370895 2.409179 2.500546 3.228564 3.976545 16 H 2.523748 2.533412 3.247612 2.652883 3.496345 6 7 8 9 10 6 H 0.000000 7 H 1.828200 0.000000 8 H 3.049542 2.421691 0.000000 9 H 2.467135 2.447736 3.716486 0.000000 10 C 2.480145 2.351880 2.869909 1.070770 0.000000 11 C 2.695965 3.248110 3.024200 2.125776 1.373667 12 H 3.230755 2.477893 2.648073 1.828949 1.076544 13 C 3.556627 3.961645 2.782045 3.380707 2.428318 14 H 2.565983 3.660943 3.758090 2.408156 2.079447 15 H 4.175578 4.869019 3.589268 4.242646 3.386625 16 H 4.133898 4.087342 2.485861 3.790182 2.733552 11 12 13 14 15 11 C 0.000000 12 H 2.130612 0.000000 13 C 1.359619 2.729918 0.000000 14 H 1.063350 3.043206 2.058061 0.000000 15 H 2.118489 3.786931 1.070993 2.387608 0.000000 16 H 2.126556 2.598301 1.073168 3.029320 1.822312 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 1.302194 0.906661 -0.249326 2 1 0 2.236235 0.977681 0.270369 3 1 0 1.357619 0.820387 -1.317772 4 6 0 0.131061 1.188829 0.381823 5 6 0 -1.114359 1.108175 -0.193918 6 1 0 -1.216514 1.107706 -1.265414 7 1 0 -1.988878 1.352131 0.373495 8 1 0 0.178605 1.210978 1.444325 9 1 0 -2.218892 -0.965403 -0.379858 10 6 0 -1.317809 -0.894841 0.194266 11 6 0 -0.104329 -1.183449 -0.381175 12 1 0 -1.423953 -0.889532 1.265552 13 6 0 1.098756 -1.126944 0.249664 14 1 0 -0.069329 -1.180604 -1.443945 15 1 0 2.004235 -1.357779 -0.273641 16 1 0 1.167790 -1.066144 1.318882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153297 4.4366033 2.6416151 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 236.2601032783 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) = -231.580746334 A.U. after 14 cycles Convg = 0.3436D-08 -V/T = 1.9999 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009845381 -0.002961887 0.003991264 2 1 0.000701644 0.006058442 0.000477844 3 1 0.000421976 0.003806753 0.000446399 4 6 -0.002090175 0.065821386 0.005263658 5 6 -0.010280662 -0.016905840 0.004336756 6 1 -0.002610122 0.002939364 -0.000234384 7 1 0.000301494 0.008984329 -0.001673356 8 1 -0.010159471 0.008707407 0.002264339 9 1 -0.001457746 -0.008493994 -0.000733355 10 6 0.008871544 0.019335071 -0.002977319 11 6 0.006188174 -0.066877215 0.000489057 12 1 0.001440803 -0.002515684 -0.002171761 13 6 0.009439540 0.002071766 -0.005033790 14 1 0.008992060 -0.009435452 -0.006049827 15 1 0.000014008 -0.006755089 0.000857172 16 1 0.000072316 -0.003779357 0.000747303 ------------------------------------------------------------------- Cartesian Forces: Max 0.066877215 RMS 0.014915678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015431387 RMS 0.004734621 Search for a saddle point. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.08028 0.00460 0.00593 0.01128 0.01388 Eigenvalues --- 0.01425 0.01598 0.01796 0.02006 0.02208 Eigenvalues --- 0.02333 0.02386 0.02611 0.03008 0.04005 Eigenvalues --- 0.05077 0.07191 0.08981 0.09695 0.10742 Eigenvalues --- 0.11169 0.11327 0.11401 0.11846 0.11970 Eigenvalues --- 0.13575 0.15504 0.16352 0.28576 0.30273 Eigenvalues --- 0.34845 0.35487 0.36349 0.37777 0.38369 Eigenvalues --- 0.38555 0.39100 0.39386 0.39859 0.42065 Eigenvalues --- 0.43584 0.519121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00234 -0.00608 -0.14352 0.04530 0.45142 R6 R7 R8 R9 R10 1 -0.06997 0.12848 0.13885 0.04794 0.15912 R11 R12 R13 R14 R15 1 0.00818 -0.04230 -0.00953 0.09368 0.04057 R16 R17 R18 R19 R20 1 -0.02371 0.04794 0.01073 0.00547 -0.08351 R21 R22 R23 R24 R25 1 -0.34482 -0.04094 -0.20186 0.01093 -0.19678 R26 R27 R28 R29 R30 1 0.09723 -0.07670 -0.02055 -0.06869 0.00583 R31 R32 R33 R34 R35 1 0.15763 0.01227 -0.14275 0.00827 -0.00146 R36 A1 A2 A3 A4 1 -0.00579 0.02195 0.00862 0.01322 -0.03459 A5 A6 A7 A8 A9 1 0.07140 -0.03258 -0.07750 -0.01090 0.00120 A10 A11 A12 A13 A14 1 -0.00876 -0.00031 -0.07345 -0.03665 -0.03536 A15 A16 A17 A18 D1 1 0.07412 0.01011 0.01293 0.02045 0.19864 D2 D3 D4 D5 D6 1 0.21126 -0.02349 -0.01088 -0.06333 0.23537 D7 D8 D9 D10 D11 1 -0.09226 0.20644 0.22519 0.20399 -0.06896 D12 D13 D14 D15 D16 1 -0.09015 0.20725 -0.01458 0.21090 -0.01093 RFO step: Lambda0=2.408458249D-04 Lambda=-2.91470031D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.02129821 RMS(Int)= 0.00050797 Iteration 2 RMS(Cart)= 0.00042519 RMS(Int)= 0.00028480 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00028480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02435 -0.00076 0.00000 0.00129 0.00141 2.02576 R2 2.02835 -0.00014 0.00000 -0.00017 -0.00021 2.02814 R3 2.56997 -0.00627 0.00000 0.00686 0.00666 2.57664 R4 4.76730 0.00553 0.00000 0.02571 0.02586 4.79316 R5 3.97559 -0.00316 0.00000 -0.05693 -0.05717 3.91841 R6 5.23180 0.00788 0.00000 0.06674 0.06694 5.29874 R7 4.48034 0.00470 0.00000 0.01582 0.01558 4.49592 R8 4.52104 0.00428 0.00000 0.01202 0.01178 4.53283 R9 5.01040 0.00024 0.00000 0.00237 0.00252 5.01292 R10 2.59729 -0.00168 0.00000 0.00119 0.00104 2.59833 R11 2.01028 -0.00162 0.00000 0.00110 0.00112 2.01140 R12 4.80900 0.00480 0.00000 0.02953 0.02966 4.83867 R13 4.73009 0.01543 0.00000 0.10314 0.10320 4.83329 R14 5.18165 0.00225 0.00000 0.00686 0.00711 5.18876 R15 4.74946 0.00608 0.00000 0.03015 0.03031 4.77977 R16 5.66533 0.01192 0.00000 0.11873 0.11852 5.78385 R17 5.01322 0.00074 0.00000 0.00757 0.00775 5.02097 R18 2.03402 -0.00001 0.00000 -0.00013 -0.00010 2.03392 R19 2.02321 -0.00049 0.00000 0.00155 0.00165 2.02485 R20 4.45362 0.00450 0.00000 0.02543 0.02525 4.47887 R21 3.87470 -0.00318 0.00000 -0.02613 -0.02609 3.84861 R22 4.74572 0.00499 0.00000 0.03036 0.03048 4.77620 R23 4.71172 -0.00507 0.00000 -0.03505 -0.03524 4.67649 R24 5.30914 0.00399 0.00000 0.05334 0.05341 5.36256 R25 4.68680 -0.00502 0.00000 -0.03502 -0.03520 4.65159 R26 5.09463 0.00233 0.00000 0.00651 0.00673 5.10137 R27 4.44441 0.00500 0.00000 0.02931 0.02912 4.47353 R28 5.71491 0.01268 0.00000 0.12581 0.12566 5.84057 R29 5.25730 0.00885 0.00000 0.07695 0.07711 5.33441 R30 2.02346 -0.00050 0.00000 0.00148 0.00157 2.02503 R31 2.59586 -0.00186 0.00000 0.00090 0.00073 2.59659 R32 2.03437 0.00004 0.00000 -0.00023 -0.00021 2.03416 R33 2.56931 -0.00614 0.00000 0.00691 0.00670 2.57601 R34 2.00944 -0.00166 0.00000 0.00092 0.00093 2.01037 R35 2.02388 -0.00075 0.00000 0.00125 0.00136 2.02525 R36 2.02799 -0.00014 0.00000 -0.00011 -0.00017 2.02782 A1 2.02998 0.00002 0.00000 -0.00387 -0.00449 2.02550 A2 2.10825 -0.00119 0.00000 -0.00291 -0.00353 2.10472 A3 2.12129 0.00016 0.00000 -0.00663 -0.00733 2.11397 A4 2.18186 0.00021 0.00000 -0.01150 -0.01205 2.16981 A5 2.01458 -0.00170 0.00000 0.00074 0.00056 2.01514 A6 2.04891 -0.00060 0.00000 -0.00002 -0.00005 2.04886 A7 2.09790 -0.00118 0.00000 -0.00455 -0.00508 2.09281 A8 2.09992 -0.00079 0.00000 -0.00338 -0.00377 2.09615 A9 2.03774 -0.00045 0.00000 -0.00749 -0.00785 2.02989 A10 2.10011 -0.00076 0.00000 -0.00320 -0.00353 2.09657 A11 2.03858 -0.00041 0.00000 -0.00698 -0.00730 2.03128 A12 2.10018 -0.00108 0.00000 -0.00405 -0.00456 2.09561 A13 2.18779 0.00040 0.00000 -0.01089 -0.01145 2.17634 A14 2.03442 -0.00106 0.00000 -0.00164 -0.00174 2.03268 A15 2.02027 -0.00160 0.00000 0.00049 0.00025 2.02052 A16 2.10883 -0.00123 0.00000 -0.00305 -0.00367 2.10517 A17 2.11946 0.00016 0.00000 -0.00664 -0.00735 2.11212 A18 2.03157 0.00009 0.00000 -0.00364 -0.00425 2.02732 D1 -3.12469 0.00223 0.00000 -0.00467 -0.00489 -3.12958 D2 -0.28411 -0.00603 0.00000 -0.04624 -0.04622 -0.33033 D3 0.25745 0.00729 0.00000 0.06296 0.06264 0.32010 D4 3.09803 -0.00098 0.00000 0.02139 0.02132 3.11935 D5 -0.33310 -0.00873 0.00000 -0.06004 -0.05982 -0.39292 D6 -3.13756 -0.00035 0.00000 -0.00575 -0.00555 3.14008 D7 3.11485 -0.00015 0.00000 -0.01779 -0.01781 3.09704 D8 0.31039 0.00823 0.00000 0.03649 0.03646 0.34685 D9 3.14082 -0.00050 0.00000 -0.00675 -0.00655 3.13427 D10 0.31597 0.00835 0.00000 0.03861 0.03856 0.35453 D11 -0.32619 -0.00861 0.00000 -0.05875 -0.05852 -0.38471 D12 3.13214 0.00024 0.00000 -0.01340 -0.01341 3.11873 D13 -3.12983 0.00222 0.00000 -0.00619 -0.00640 -3.13623 D14 0.25039 0.00713 0.00000 0.06144 0.06111 0.31150 D15 -0.30271 -0.00649 0.00000 -0.05154 -0.05153 -0.35424 D16 3.07751 -0.00158 0.00000 0.01609 0.01598 3.09349 Item Value Threshold Converged? Maximum Force 0.015431 0.000450 NO RMS Force 0.004735 0.000300 NO Maximum Displacement 0.075833 0.001800 NO RMS Displacement 0.021416 0.001200 NO Predicted change in Energy=-1.002583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136084 -0.043937 0.052861 2 1 0 -0.169510 0.132426 1.109714 3 1 0 0.842339 -0.116115 -0.382260 4 6 0 -1.237707 0.170167 -0.721550 5 6 0 -1.284487 -0.043432 -2.079031 6 1 0 -0.374426 -0.045423 -2.653674 7 1 0 -2.188509 0.146325 -2.622041 8 1 0 -2.164416 0.205299 -0.199151 9 1 0 -1.525990 -2.214933 -2.997572 10 6 0 -1.616583 -2.048154 -1.942913 11 6 0 -0.539201 -2.258376 -1.116427 12 1 0 -2.615055 -2.059384 -1.540874 13 6 0 -0.547951 -2.068123 0.233370 14 1 0 0.419516 -2.256495 -1.577528 15 1 0 0.333612 -2.247984 0.815666 16 1 0 -1.470934 -2.010965 0.777730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071988 0.000000 3 H 1.073244 1.819779 0.000000 4 C 1.363497 2.120376 2.126891 0.000000 5 C 2.421527 3.382630 2.721709 1.374979 0.000000 6 H 2.717010 3.773156 2.577759 2.127166 1.076304 7 H 3.376944 4.242940 3.777769 2.125196 1.071506 8 H 2.059068 2.387067 3.029424 1.064390 2.090476 9 H 3.993770 4.921374 4.105347 3.309393 2.370118 10 C 3.192472 4.020880 3.494955 2.560512 2.036597 11 C 2.536431 3.287599 2.652723 2.557667 2.527457 12 H 3.570339 4.220230 4.131859 2.745775 2.474690 13 C 2.073535 2.398669 2.474316 2.529343 3.160547 14 H 2.803975 3.643510 2.487704 3.060682 2.837742 15 H 2.379141 2.450704 2.497738 3.267955 3.982156 16 H 2.485248 2.529435 3.207377 2.656985 3.473763 6 7 8 9 10 6 H 0.000000 7 H 1.824463 0.000000 8 H 3.048214 2.423727 0.000000 9 H 2.480149 2.481027 3.754500 0.000000 10 C 2.461518 2.367288 2.901530 1.071601 0.000000 11 C 2.699527 3.281719 3.090698 2.124699 1.374054 12 H 3.211663 2.493194 2.670597 1.825439 1.076432 13 C 3.529370 3.968449 2.822850 3.378919 2.424578 14 H 2.584043 3.696803 3.825841 2.408992 2.079090 15 H 4.170002 4.889953 3.645353 4.242640 3.384221 16 H 4.103684 4.089897 2.519334 3.781209 2.724792 11 12 13 14 15 11 C 0.000000 12 H 2.128127 0.000000 13 C 1.363167 2.724140 0.000000 14 H 1.063841 3.041187 2.061753 0.000000 15 H 2.120116 3.779351 1.071714 2.394750 0.000000 16 H 2.125363 2.585979 1.073077 3.030071 1.820440 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 1.306234 0.879934 -0.253670 2 1 0 2.244464 0.984790 0.254157 3 1 0 1.357090 0.771136 -1.320173 4 6 0 0.140309 1.221924 0.365027 5 6 0 -1.104258 1.106256 -0.207895 6 1 0 -1.201578 1.081626 -1.279507 7 1 0 -1.977740 1.394508 0.341709 8 1 0 0.186834 1.284286 1.426569 9 1 0 -2.229334 -0.975004 -0.349384 10 6 0 -1.319841 -0.875621 0.208535 11 6 0 -0.118368 -1.215683 -0.364917 12 1 0 -1.416843 -0.846178 1.280183 13 6 0 1.092061 -1.118917 0.254534 14 1 0 -0.092613 -1.247630 -1.427966 15 1 0 1.991115 -1.398494 -0.257432 16 1 0 1.161788 -1.036405 1.322159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155065 4.4225972 2.6318750 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 236.0109869804 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) = -231.590688168 A.U. after 12 cycles Convg = 0.2059D-08 -V/T = 2.0001 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007395190 -0.004139959 0.004268098 2 1 0.000700344 0.004707379 0.000353514 3 1 0.000686625 0.003974369 0.000497993 4 6 -0.002789099 0.053151350 0.004226786 5 6 -0.008987518 -0.013222151 0.003057628 6 1 -0.002397179 0.002480532 -0.000316755 7 1 0.000351114 0.006915282 -0.001493612 8 1 -0.009653753 0.009342651 0.002184793 9 1 -0.001348498 -0.006525620 -0.000564563 10 6 0.006974041 0.015814218 -0.002758030 11 6 0.005677576 -0.054108862 -0.000560912 12 1 0.001216270 -0.002127509 -0.002043235 13 6 0.008256722 0.003333429 -0.002953559 14 1 0.008845318 -0.010295558 -0.005681023 15 1 -0.000095970 -0.005331920 0.000815081 16 1 -0.000040805 -0.003967630 0.000967795 ------------------------------------------------------------------- Cartesian Forces: Max 0.054108862 RMS 0.012217032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012375470 RMS 0.003860405 Search for a saddle point. Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.07988 0.00530 0.00665 0.01104 0.01384 Eigenvalues --- 0.01422 0.01595 0.01813 0.02004 0.02198 Eigenvalues --- 0.02330 0.02383 0.02631 0.03046 0.04021 Eigenvalues --- 0.05048 0.06995 0.08781 0.09469 0.10543 Eigenvalues --- 0.11109 0.11169 0.11247 0.11696 0.11866 Eigenvalues --- 0.13484 0.15421 0.16211 0.28471 0.30223 Eigenvalues --- 0.34779 0.35431 0.36224 0.37601 0.38334 Eigenvalues --- 0.38488 0.38955 0.39357 0.39771 0.41985 Eigenvalues --- 0.43537 0.516651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00152 -0.00676 -0.14463 0.04608 0.45020 R6 R7 R8 R9 R10 1 -0.06959 0.12641 0.13700 0.05006 0.15880 R11 R12 R13 R14 R15 1 0.00747 -0.04369 -0.00778 0.09407 0.04117 R16 R17 R18 R19 R20 1 -0.02111 0.05011 0.01049 0.00568 -0.08388 R21 R22 R23 R24 R25 1 -0.34678 -0.04209 -0.20358 0.01156 -0.19835 R26 R27 R28 R29 R30 1 0.09767 -0.07721 -0.01798 -0.06772 0.00596 R31 R32 R33 R34 R35 1 0.15740 0.01217 -0.14367 0.00769 -0.00059 R36 A1 A2 A3 A4 1 -0.00648 0.02675 0.01245 0.01685 -0.03329 A5 A6 A7 A8 A9 1 0.07082 -0.03260 -0.08269 -0.01583 -0.00365 A10 A11 A12 A13 A14 1 -0.01340 -0.00487 -0.07826 -0.03556 -0.03546 A15 A16 A17 A18 D1 1 0.07355 0.01388 0.01660 0.02524 0.19665 D2 D3 D4 D5 D6 1 0.20869 -0.02368 -0.01164 -0.06228 0.23619 D7 D8 D9 D10 D11 1 -0.09293 0.20554 0.22608 0.20289 -0.06795 D12 D13 D14 D15 D16 1 -0.09113 0.20503 -0.01474 0.20808 -0.01170 RFO step: Lambda0=1.136543111D-04 Lambda=-2.34355278D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.02067231 RMS(Int)= 0.00047295 Iteration 2 RMS(Cart)= 0.00041171 RMS(Int)= 0.00027791 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00027791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02576 -0.00043 0.00000 0.00156 0.00169 2.02746 R2 2.02814 0.00000 0.00000 0.00007 0.00000 2.02814 R3 2.57664 -0.00335 0.00000 0.00826 0.00802 2.58466 R4 4.79316 0.00431 0.00000 0.02415 0.02429 4.81745 R5 3.91841 -0.00314 0.00000 -0.05211 -0.05241 3.86600 R6 5.29874 0.00675 0.00000 0.06990 0.07010 5.36885 R7 4.49592 0.00338 0.00000 0.01328 0.01303 4.50895 R8 4.53283 0.00302 0.00000 0.00921 0.00896 4.54179 R9 5.01292 0.00051 0.00000 0.00768 0.00790 5.02082 R10 2.59833 -0.00051 0.00000 0.00310 0.00293 2.60126 R11 2.01140 -0.00082 0.00000 0.00199 0.00200 2.01340 R12 4.83867 0.00401 0.00000 0.02935 0.02948 4.86814 R13 4.83329 0.01238 0.00000 0.09892 0.09901 4.93230 R14 5.18876 0.00186 0.00000 0.00759 0.00786 5.19662 R15 4.77977 0.00477 0.00000 0.02861 0.02874 4.80851 R16 5.78385 0.01066 0.00000 0.12300 0.12282 5.90667 R17 5.02097 0.00097 0.00000 0.01274 0.01298 5.03395 R18 2.03392 -0.00006 0.00000 -0.00028 -0.00025 2.03367 R19 2.02485 -0.00031 0.00000 0.00166 0.00177 2.02663 R20 4.47887 0.00348 0.00000 0.02265 0.02245 4.50132 R21 3.84861 -0.00282 0.00000 -0.02576 -0.02572 3.82289 R22 4.77620 0.00412 0.00000 0.03114 0.03126 4.80746 R23 4.67649 -0.00430 0.00000 -0.03641 -0.03661 4.63988 R24 5.36256 0.00412 0.00000 0.06367 0.06373 5.42629 R25 4.65159 -0.00426 0.00000 -0.03649 -0.03669 4.61490 R26 5.10137 0.00189 0.00000 0.00804 0.00828 5.10965 R27 4.47353 0.00389 0.00000 0.02640 0.02620 4.49972 R28 5.84057 0.01138 0.00000 0.12953 0.12939 5.96997 R29 5.33441 0.00765 0.00000 0.08003 0.08019 5.41461 R30 2.02503 -0.00033 0.00000 0.00158 0.00168 2.02672 R31 2.59659 -0.00065 0.00000 0.00283 0.00266 2.59924 R32 2.03416 -0.00002 0.00000 -0.00038 -0.00036 2.03380 R33 2.57601 -0.00324 0.00000 0.00834 0.00810 2.58411 R34 2.01037 -0.00087 0.00000 0.00178 0.00177 2.01214 R35 2.02525 -0.00041 0.00000 0.00156 0.00169 2.02693 R36 2.02782 0.00001 0.00000 0.00015 0.00007 2.02790 A1 2.02550 -0.00015 0.00000 -0.00476 -0.00536 2.02014 A2 2.10472 -0.00092 0.00000 -0.00425 -0.00487 2.09985 A3 2.11397 -0.00018 0.00000 -0.00802 -0.00872 2.10525 A4 2.16981 -0.00037 0.00000 -0.01320 -0.01363 2.15618 A5 2.01514 -0.00099 0.00000 0.00287 0.00276 2.01790 A6 2.04886 -0.00047 0.00000 0.00049 0.00055 2.04940 A7 2.09281 -0.00100 0.00000 -0.00514 -0.00563 2.08719 A8 2.09615 -0.00066 0.00000 -0.00318 -0.00352 2.09262 A9 2.02989 -0.00064 0.00000 -0.00843 -0.00873 2.02116 A10 2.09657 -0.00062 0.00000 -0.00303 -0.00333 2.09324 A11 2.03128 -0.00058 0.00000 -0.00792 -0.00819 2.02309 A12 2.09561 -0.00093 0.00000 -0.00464 -0.00511 2.09050 A13 2.17634 -0.00022 0.00000 -0.01288 -0.01330 2.16304 A14 2.03268 -0.00085 0.00000 -0.00048 -0.00049 2.03219 A15 2.02052 -0.00093 0.00000 0.00204 0.00188 2.02240 A16 2.10517 -0.00095 0.00000 -0.00443 -0.00504 2.10012 A17 2.11212 -0.00017 0.00000 -0.00787 -0.00857 2.10355 A18 2.02732 -0.00010 0.00000 -0.00463 -0.00522 2.02210 D1 -3.12958 0.00138 0.00000 -0.00395 -0.00417 -3.13376 D2 -0.33033 -0.00484 0.00000 -0.03655 -0.03651 -0.36684 D3 0.32010 0.00623 0.00000 0.06243 0.06204 0.38214 D4 3.11935 0.00000 0.00000 0.02983 0.02971 -3.13413 D5 -0.39292 -0.00702 0.00000 -0.05557 -0.05533 -0.44825 D6 3.14008 -0.00019 0.00000 -0.00493 -0.00470 3.13538 D7 3.09704 -0.00059 0.00000 -0.02275 -0.02278 3.07426 D8 0.34685 0.00623 0.00000 0.02789 0.02785 0.37470 D9 3.13427 -0.00032 0.00000 -0.00580 -0.00557 3.12870 D10 0.35453 0.00637 0.00000 0.03037 0.03034 0.38487 D11 -0.38471 -0.00691 0.00000 -0.05479 -0.05453 -0.43924 D12 3.11873 -0.00021 0.00000 -0.01861 -0.01862 3.10011 D13 -3.13623 0.00135 0.00000 -0.00521 -0.00543 3.14153 D14 0.31150 0.00608 0.00000 0.06106 0.06066 0.37217 D15 -0.35424 -0.00528 0.00000 -0.04160 -0.04158 -0.39582 D16 3.09349 -0.00055 0.00000 0.02467 0.02452 3.11801 Item Value Threshold Converged? Maximum Force 0.012375 0.000450 NO RMS Force 0.003860 0.000300 NO Maximum Displacement 0.082166 0.001800 NO RMS Displacement 0.020802 0.001200 NO Predicted change in Energy=-8.287070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151691 -0.055185 0.059806 2 1 0 -0.176958 0.146886 1.113186 3 1 0 0.825544 -0.120241 -0.379097 4 6 0 -1.249309 0.193717 -0.717370 5 6 0 -1.293051 -0.048595 -2.071696 6 1 0 -0.379878 -0.049270 -2.641133 7 1 0 -2.187509 0.163424 -2.624080 8 1 0 -2.178239 0.248780 -0.198490 9 1 0 -1.527578 -2.230781 -2.997424 10 6 0 -1.605649 -2.043221 -1.944350 11 6 0 -0.528468 -2.281818 -1.122984 12 1 0 -2.601691 -2.056084 -1.536880 13 6 0 -0.532896 -2.058268 0.226064 14 1 0 0.428986 -2.295060 -1.588668 15 1 0 0.341226 -2.265177 0.812226 16 1 0 -1.458225 -2.008210 0.767212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072884 0.000000 3 H 1.073246 1.817491 0.000000 4 C 1.367742 2.122042 2.125561 0.000000 5 C 2.417859 3.380436 2.712650 1.376527 0.000000 6 H 2.710567 3.764913 2.564155 2.125046 1.076171 7 H 3.375735 4.243789 3.768143 2.125249 1.072444 8 H 2.065431 2.394994 3.031749 1.065448 2.093058 9 H 3.996616 4.937063 4.104534 3.339802 2.381998 10 C 3.175361 4.023214 3.472545 2.576111 2.022985 11 C 2.549283 3.320033 2.656902 2.610059 2.543998 12 H 3.543374 4.213699 4.102912 2.749934 2.455317 13 C 2.045800 2.403410 2.442852 2.544553 3.145842 14 H 2.841072 3.691921 2.519952 3.125675 2.871468 15 H 2.386036 2.485385 2.500912 3.303880 3.987618 16 H 2.453927 2.530964 3.177113 2.663852 3.453516 6 7 8 9 10 6 H 0.000000 7 H 1.820181 0.000000 8 H 3.047859 2.427110 0.000000 9 H 2.490613 2.511397 3.795473 0.000000 10 C 2.442102 2.381150 2.937542 1.072492 0.000000 11 C 2.703910 3.314350 3.159170 2.124701 1.375460 12 H 3.191102 2.505946 2.698703 1.821381 1.076242 13 C 3.504327 3.974541 2.865286 3.377873 2.421099 14 H 2.608739 3.736612 3.898889 2.411818 2.080786 15 H 4.166044 4.909256 3.699895 4.243470 3.382054 16 H 4.076407 4.092519 2.558320 3.771847 2.715792 11 12 13 14 15 11 C 0.000000 12 H 2.126151 0.000000 13 C 1.367452 2.718067 0.000000 14 H 1.064779 3.040525 2.067496 0.000000 15 H 2.121716 3.771309 1.072607 2.402683 0.000000 16 H 2.124182 2.572673 1.073116 3.032163 1.818263 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 -1.311953 0.851140 0.257953 2 1 0 -2.255557 0.982710 -0.235385 3 1 0 -1.356145 0.726068 1.322969 4 6 0 -0.153801 1.252509 -0.348928 5 6 0 1.091926 1.107764 0.218557 6 1 0 1.185766 1.061425 1.289627 7 1 0 1.962982 1.438475 -0.312505 8 1 0 -0.201277 1.357765 -1.408101 9 1 0 2.242218 -0.975551 0.321230 10 6 0 1.324154 -0.853499 -0.219604 11 6 0 0.134957 -1.245744 0.349467 12 1 0 1.412679 -0.801962 -1.290960 13 6 0 -1.082471 -1.114830 -0.259348 14 1 0 0.118119 -1.315699 1.411812 15 1 0 -1.974850 -1.440880 0.238485 16 1 0 -1.150806 -1.016390 -1.325752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5252286 4.3964876 2.6207274 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 235.7131449358 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) = -231.598906114 A.U. after 14 cycles Convg = 0.1973D-08 -V/T = 2.0003 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005470042 -0.004222858 0.004200497 2 1 0.000674736 0.003417295 0.000197312 3 1 0.000880404 0.003828962 0.000600469 4 6 -0.003175770 0.041535974 0.003120101 5 6 -0.007476006 -0.009471350 0.002094319 6 1 -0.002103783 0.002059726 -0.000383919 7 1 0.000313434 0.005036803 -0.001207516 8 1 -0.008662862 0.009408382 0.001960661 9 1 -0.001114631 -0.004746452 -0.000406785 10 6 0.005289664 0.012159645 -0.002263723 11 6 0.004855675 -0.042368713 -0.001347092 12 1 0.000964834 -0.001768972 -0.001836980 13 6 0.007058710 0.003515286 -0.001533657 14 1 0.008247696 -0.010595546 -0.005067873 15 1 -0.000216114 -0.003942116 0.000725391 16 1 -0.000065946 -0.003846066 0.001148796 ------------------------------------------------------------------- Cartesian Forces: Max 0.042368713 RMS 0.009711599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009815014 RMS 0.003097853 Search for a saddle point. Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.07954 0.00543 0.00757 0.01078 0.01380 Eigenvalues --- 0.01419 0.01592 0.01851 0.02001 0.02188 Eigenvalues --- 0.02327 0.02379 0.02664 0.03077 0.04023 Eigenvalues --- 0.05014 0.06784 0.08569 0.09223 0.10299 Eigenvalues --- 0.11003 0.11043 0.11142 0.11546 0.11761 Eigenvalues --- 0.13392 0.15328 0.16081 0.28374 0.30167 Eigenvalues --- 0.34709 0.35370 0.36087 0.37421 0.38294 Eigenvalues --- 0.38424 0.38824 0.39330 0.39679 0.41902 Eigenvalues --- 0.43492 0.514011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00093 -0.00722 -0.14538 0.04618 0.45064 R6 R7 R8 R9 R10 1 -0.07104 0.12451 0.13541 0.05258 0.15840 R11 R12 R13 R14 R15 1 0.00692 -0.04525 -0.00923 0.09496 0.04096 R16 R17 R18 R19 R20 1 -0.02275 0.05252 0.01018 0.00573 -0.08445 R21 R22 R23 R24 R25 1 -0.34684 -0.04338 -0.20388 0.01046 -0.19858 R26 R27 R28 R29 R30 1 0.09862 -0.07805 -0.01988 -0.06890 0.00595 R31 R32 R33 R34 R35 1 0.15710 0.01201 -0.14425 0.00728 0.00006 R36 A1 A2 A3 A4 1 -0.00694 0.03175 0.01600 0.02111 -0.03150 A5 A6 A7 A8 A9 1 0.07003 -0.03265 -0.08731 -0.02025 -0.00795 A10 A11 A12 A13 A14 1 -0.01760 -0.00894 -0.08258 -0.03397 -0.03544 A15 A16 A17 A18 D1 1 0.07272 0.01735 0.02089 0.03023 0.19512 D2 D3 D4 D5 D6 1 0.20762 -0.02546 -0.01296 -0.05927 0.23651 D7 D8 D9 D10 D11 1 -0.09223 0.20355 0.22654 0.20069 -0.06498 D12 D13 D14 D15 D16 1 -0.09082 0.20338 -0.01648 0.20698 -0.01288 RFO step: Lambda0=3.096321028D-05 Lambda=-1.81409890D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.02040949 RMS(Int)= 0.00041315 Iteration 2 RMS(Cart)= 0.00039443 RMS(Int)= 0.00024144 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00024144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02746 -0.00023 0.00000 0.00165 0.00177 2.02923 R2 2.02814 0.00010 0.00000 0.00032 0.00026 2.02840 R3 2.58466 -0.00141 0.00000 0.00870 0.00847 2.59312 R4 4.81745 0.00335 0.00000 0.02449 0.02461 4.84206 R5 3.86600 -0.00291 0.00000 -0.04374 -0.04407 3.82194 R6 5.36885 0.00575 0.00000 0.07609 0.07627 5.44512 R7 4.50895 0.00228 0.00000 0.01161 0.01140 4.52035 R8 4.54179 0.00198 0.00000 0.00717 0.00695 4.54874 R9 5.02082 0.00075 0.00000 0.01390 0.01413 5.03494 R10 2.60126 0.00006 0.00000 0.00485 0.00470 2.60596 R11 2.01340 -0.00035 0.00000 0.00266 0.00268 2.01608 R12 4.86814 0.00325 0.00000 0.02840 0.02851 4.89665 R13 4.93230 0.00968 0.00000 0.09379 0.09388 5.02617 R14 5.19662 0.00152 0.00000 0.00851 0.00877 5.20539 R15 4.80851 0.00372 0.00000 0.02884 0.02897 4.83748 R16 5.90667 0.00920 0.00000 0.12706 0.12689 6.03356 R17 5.03395 0.00115 0.00000 0.01824 0.01848 5.05243 R18 2.03367 -0.00011 0.00000 -0.00039 -0.00034 2.03333 R19 2.02663 -0.00020 0.00000 0.00166 0.00175 2.02837 R20 4.50132 0.00259 0.00000 0.01941 0.01924 4.52056 R21 3.82289 -0.00227 0.00000 -0.02497 -0.02492 3.79797 R22 4.80746 0.00334 0.00000 0.03199 0.03210 4.83956 R23 4.63988 -0.00348 0.00000 -0.03658 -0.03678 4.60310 R24 5.42629 0.00405 0.00000 0.07433 0.07437 5.50066 R25 4.61490 -0.00347 0.00000 -0.03656 -0.03677 4.57813 R26 5.10965 0.00154 0.00000 0.01091 0.01115 5.12079 R27 4.49972 0.00292 0.00000 0.02283 0.02266 4.52238 R28 5.96997 0.00982 0.00000 0.13167 0.13153 6.10149 R29 5.41461 0.00652 0.00000 0.08487 0.08502 5.49962 R30 2.02672 -0.00024 0.00000 0.00157 0.00166 2.02838 R31 2.59924 -0.00006 0.00000 0.00468 0.00453 2.60377 R32 2.03380 -0.00006 0.00000 -0.00045 -0.00042 2.03338 R33 2.58411 -0.00134 0.00000 0.00879 0.00856 2.59267 R34 2.01214 -0.00039 0.00000 0.00243 0.00243 2.01457 R35 2.02693 -0.00020 0.00000 0.00168 0.00180 2.02873 R36 2.02790 0.00010 0.00000 0.00043 0.00036 2.02825 A1 2.02014 -0.00032 0.00000 -0.00589 -0.00638 2.01376 A2 2.09985 -0.00070 0.00000 -0.00497 -0.00550 2.09435 A3 2.10525 -0.00033 0.00000 -0.00820 -0.00878 2.09647 A4 2.15618 -0.00059 0.00000 -0.01352 -0.01383 2.14235 A5 2.01790 -0.00054 0.00000 0.00482 0.00478 2.02268 A6 2.04940 -0.00032 0.00000 0.00106 0.00118 2.05059 A7 2.08719 -0.00077 0.00000 -0.00527 -0.00569 2.08149 A8 2.09262 -0.00056 0.00000 -0.00326 -0.00355 2.08908 A9 2.02116 -0.00068 0.00000 -0.00887 -0.00911 2.01205 A10 2.09324 -0.00052 0.00000 -0.00318 -0.00345 2.08979 A11 2.02309 -0.00062 0.00000 -0.00847 -0.00870 2.01438 A12 2.09050 -0.00073 0.00000 -0.00488 -0.00530 2.08520 A13 2.16304 -0.00049 0.00000 -0.01356 -0.01386 2.14918 A14 2.03219 -0.00060 0.00000 0.00097 0.00106 2.03324 A15 2.02240 -0.00052 0.00000 0.00347 0.00339 2.02580 A16 2.10012 -0.00071 0.00000 -0.00511 -0.00562 2.09450 A17 2.10355 -0.00032 0.00000 -0.00792 -0.00850 2.09505 A18 2.02210 -0.00029 0.00000 -0.00588 -0.00637 2.01573 D1 -3.13376 0.00077 0.00000 -0.00145 -0.00164 -3.13539 D2 -0.36684 -0.00366 0.00000 -0.02396 -0.02392 -0.39075 D3 0.38214 0.00503 0.00000 0.05900 0.05862 0.44076 D4 -3.13413 0.00060 0.00000 0.03649 0.03634 -3.09779 D5 -0.44825 -0.00542 0.00000 -0.05019 -0.04998 -0.49822 D6 3.13538 -0.00014 0.00000 -0.00375 -0.00356 3.13182 D7 3.07426 -0.00086 0.00000 -0.02797 -0.02800 3.04626 D8 0.37470 0.00441 0.00000 0.01846 0.01841 0.39312 D9 3.12870 -0.00023 0.00000 -0.00431 -0.00411 3.12459 D10 0.38487 0.00456 0.00000 0.02112 0.02109 0.40596 D11 -0.43924 -0.00532 0.00000 -0.05017 -0.04995 -0.48919 D12 3.10011 -0.00053 0.00000 -0.02474 -0.02475 3.07537 D13 3.14153 0.00074 0.00000 -0.00219 -0.00237 3.13916 D14 0.37217 0.00492 0.00000 0.05802 0.05763 0.42980 D15 -0.39582 -0.00404 0.00000 -0.02798 -0.02793 -0.42375 D16 3.11801 0.00013 0.00000 0.03223 0.03207 -3.13311 Item Value Threshold Converged? Maximum Force 0.009815 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.088266 0.001800 NO RMS Displacement 0.020534 0.001200 NO Predicted change in Energy=-6.638166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165789 -0.064768 0.065904 2 1 0 -0.182781 0.158194 1.116186 3 1 0 0.810416 -0.120058 -0.376945 4 6 0 -1.260271 0.215807 -0.712799 5 6 0 -1.302667 -0.053186 -2.064658 6 1 0 -0.387229 -0.051978 -2.630100 7 1 0 -2.188129 0.178447 -2.625393 8 1 0 -2.190822 0.295488 -0.197120 9 1 0 -1.527855 -2.244285 -2.997872 10 6 0 -1.594226 -2.038215 -1.946559 11 6 0 -0.517682 -2.304066 -1.128721 12 1 0 -2.588265 -2.053177 -1.534883 13 6 0 -0.519312 -2.050175 0.219563 14 1 0 0.438998 -2.338265 -1.597855 15 1 0 0.347427 -2.279440 0.810098 16 1 0 -1.447199 -2.009424 0.757472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073821 0.000000 3 H 1.073382 1.814746 0.000000 4 C 1.372222 2.123556 2.124464 0.000000 5 C 2.414937 3.378845 2.705174 1.379013 0.000000 6 H 2.705113 3.757743 2.552586 2.123666 1.075989 7 H 3.375218 4.245144 3.759774 2.126108 1.073370 8 H 2.073578 2.403299 3.035201 1.066864 2.097163 9 H 3.999030 4.950414 4.104767 3.368266 2.392177 10 C 3.159894 4.024524 3.453305 2.591197 2.009799 11 C 2.562307 3.348804 2.664377 2.659736 2.560984 12 H 3.519187 4.207692 4.077843 2.754574 2.435854 13 C 2.022481 2.407089 2.418543 2.559882 3.133572 14 H 2.881432 3.739644 2.559105 3.192824 2.910822 15 H 2.392068 2.513339 2.507262 3.336191 3.992898 16 H 2.429397 2.534955 3.154907 2.673630 3.436885 6 7 8 9 10 6 H 0.000000 7 H 1.815588 0.000000 8 H 3.048454 2.431094 0.000000 9 H 2.498498 2.538569 3.838514 0.000000 10 C 2.422644 2.393141 2.977017 1.073373 0.000000 11 C 2.709808 3.345638 3.228771 2.125500 1.377855 12 H 3.169993 2.515843 2.731996 1.816956 1.076018 13 C 3.482932 3.980639 2.910276 3.377385 2.418195 14 H 2.641077 3.780406 3.976766 2.416069 2.084616 15 H 4.163684 4.926749 3.753326 4.244826 3.380438 16 H 4.053490 4.096284 2.603237 3.763545 2.708178 11 12 13 14 15 11 C 0.000000 12 H 2.124906 0.000000 13 C 1.371982 2.712684 0.000000 14 H 1.066064 3.041309 2.074696 0.000000 15 H 2.123214 3.764095 1.073559 2.410411 0.000000 16 H 2.123333 2.561022 1.073304 3.035365 1.815589 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 -1.319982 0.820425 0.261863 2 1 0 -2.269753 0.969449 -0.216488 3 1 0 -1.357168 0.683525 1.325829 4 6 0 -0.172312 1.280142 -0.333543 5 6 0 1.076830 1.113607 0.226444 6 1 0 1.169042 1.048352 1.296487 7 1 0 1.943356 1.485257 -0.286521 8 1 0 -0.222952 1.430790 -1.388503 9 1 0 2.257948 -0.965492 0.295883 10 6 0 1.331284 -0.827547 -0.227942 11 6 0 0.155221 -1.273346 0.334749 12 1 0 1.412194 -0.755989 -1.298525 13 6 0 -1.069329 -1.116415 -0.263736 14 1 0 0.147647 -1.385237 1.394898 15 1 0 -1.954190 -1.485642 0.219195 16 1 0 -1.136390 -1.006210 -1.329259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379929 4.3628776 2.6073874 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 235.3527287960 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) = -231.605493122 A.U. after 12 cycles Convg = 0.2176D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003962581 -0.003328217 0.003827417 2 1 0.000598020 0.002277237 0.000051063 3 1 0.000941608 0.003420391 0.000683348 4 6 -0.003234367 0.031156882 0.002098292 5 6 -0.005818423 -0.006072083 0.001396654 6 1 -0.001753148 0.001705843 -0.000415225 7 1 0.000203060 0.003416278 -0.000876582 8 1 -0.007317935 0.008903094 0.001624324 9 1 -0.000810397 -0.003216891 -0.000286358 10 6 0.003818015 0.008724686 -0.001592634 11 6 0.003863248 -0.031825288 -0.001778295 12 1 0.000722307 -0.001458204 -0.001563460 13 6 0.005799164 0.002747411 -0.000660714 14 1 0.007266944 -0.010306330 -0.004299129 15 1 -0.000293015 -0.002679252 0.000586370 16 1 -0.000022501 -0.003465558 0.001204928 ------------------------------------------------------------------- Cartesian Forces: Max 0.031825288 RMS 0.007434374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008061745 RMS 0.002420499 Search for a saddle point. Step number 9 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.07914 0.00546 0.00817 0.01056 0.01375 Eigenvalues --- 0.01416 0.01589 0.01897 0.01997 0.02177 Eigenvalues --- 0.02321 0.02375 0.02704 0.03099 0.04015 Eigenvalues --- 0.04981 0.06572 0.08358 0.08981 0.10042 Eigenvalues --- 0.10877 0.10955 0.11049 0.11405 0.11658 Eigenvalues --- 0.13306 0.15231 0.15965 0.28294 0.30102 Eigenvalues --- 0.34632 0.35306 0.35949 0.37251 0.38246 Eigenvalues --- 0.38363 0.38722 0.39302 0.39589 0.41823 Eigenvalues --- 0.43449 0.511101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00051 -0.00750 -0.14583 0.04602 0.45170 R6 R7 R8 R9 R10 1 -0.07302 0.12297 0.13420 0.05479 0.15776 R11 R12 R13 R14 R15 1 0.00646 -0.04691 -0.01191 0.09614 0.04048 R16 R17 R18 R19 R20 1 -0.02638 0.05459 0.00983 0.00571 -0.08512 R21 R22 R23 R24 R25 1 -0.34612 -0.04471 -0.20358 0.00804 -0.19830 R26 R27 R28 R29 R30 1 0.09982 -0.07896 -0.02387 -0.07083 0.00587 R31 R32 R33 R34 R35 1 0.15662 0.01178 -0.14458 0.00697 0.00052 R36 A1 A2 A3 A4 1 -0.00723 0.03640 0.01922 0.02555 -0.02961 A5 A6 A7 A8 A9 1 0.06906 -0.03268 -0.09146 -0.02419 -0.01171 A10 A11 A12 A13 A14 1 -0.02144 -0.01260 -0.08651 -0.03225 -0.03523 A15 A16 A17 A18 D1 1 0.07164 0.02049 0.02532 0.03488 0.19382 D2 D3 D4 D5 D6 1 0.20699 -0.02783 -0.01466 -0.05576 0.23642 D7 D8 D9 D10 D11 1 -0.09069 0.20150 0.22665 0.19844 -0.06144 D12 D13 D14 D15 D16 1 -0.08965 0.20199 -0.01884 0.20650 -0.01434 RFO step: Lambda0=3.072944951D-06 Lambda=-1.33913356D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.02033889 RMS(Int)= 0.00034003 Iteration 2 RMS(Cart)= 0.00036997 RMS(Int)= 0.00018436 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00018436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02923 -0.00016 0.00000 0.00151 0.00160 2.03083 R2 2.02840 0.00013 0.00000 0.00049 0.00043 2.02883 R3 2.59312 -0.00032 0.00000 0.00838 0.00819 2.60131 R4 4.84206 0.00260 0.00000 0.02673 0.02684 4.86890 R5 3.82194 -0.00241 0.00000 -0.03220 -0.03251 3.78943 R6 5.44512 0.00485 0.00000 0.08544 0.08558 5.53070 R7 4.52035 0.00145 0.00000 0.01153 0.01137 4.53173 R8 4.54874 0.00122 0.00000 0.00666 0.00650 4.55524 R9 5.03494 0.00089 0.00000 0.02068 0.02088 5.05582 R10 2.60596 0.00020 0.00000 0.00596 0.00584 2.61180 R11 2.01608 -0.00010 0.00000 0.00309 0.00313 2.01921 R12 4.89665 0.00251 0.00000 0.02686 0.02695 4.92361 R13 5.02617 0.00733 0.00000 0.08750 0.08758 5.11376 R14 5.20539 0.00118 0.00000 0.00908 0.00927 5.21466 R15 4.83748 0.00289 0.00000 0.03066 0.03078 4.86826 R16 6.03356 0.00762 0.00000 0.13046 0.13031 6.16387 R17 5.05243 0.00121 0.00000 0.02354 0.02373 5.07616 R18 2.03333 -0.00016 0.00000 -0.00046 -0.00041 2.03292 R19 2.02837 -0.00013 0.00000 0.00155 0.00161 2.02999 R20 4.52056 0.00184 0.00000 0.01622 0.01610 4.53666 R21 3.79797 -0.00165 0.00000 -0.02176 -0.02170 3.77627 R22 4.83956 0.00262 0.00000 0.03294 0.03304 4.87260 R23 4.60310 -0.00266 0.00000 -0.03369 -0.03386 4.56924 R24 5.50066 0.00374 0.00000 0.08440 0.08439 5.58504 R25 4.57813 -0.00267 0.00000 -0.03308 -0.03328 4.54486 R26 5.12079 0.00124 0.00000 0.01480 0.01499 5.13578 R27 4.52238 0.00210 0.00000 0.01887 0.01877 4.54115 R28 6.10149 0.00806 0.00000 0.13131 0.13116 6.23266 R29 5.49962 0.00545 0.00000 0.09086 0.09097 5.59059 R30 2.02838 -0.00017 0.00000 0.00147 0.00154 2.02992 R31 2.60377 0.00012 0.00000 0.00594 0.00584 2.60961 R32 2.03338 -0.00010 0.00000 -0.00048 -0.00044 2.03294 R33 2.59267 -0.00030 0.00000 0.00847 0.00827 2.60094 R34 2.01457 -0.00013 0.00000 0.00287 0.00290 2.01747 R35 2.02873 -0.00013 0.00000 0.00157 0.00165 2.03038 R36 2.02825 0.00012 0.00000 0.00061 0.00055 2.02880 A1 2.01376 -0.00043 0.00000 -0.00671 -0.00706 2.00670 A2 2.09435 -0.00050 0.00000 -0.00468 -0.00505 2.08930 A3 2.09647 -0.00034 0.00000 -0.00736 -0.00777 2.08870 A4 2.14235 -0.00060 0.00000 -0.01265 -0.01287 2.12948 A5 2.02268 -0.00027 0.00000 0.00659 0.00662 2.02930 A6 2.05059 -0.00017 0.00000 0.00173 0.00189 2.05248 A7 2.08149 -0.00053 0.00000 -0.00470 -0.00503 2.07646 A8 2.08908 -0.00047 0.00000 -0.00339 -0.00359 2.08549 A9 2.01205 -0.00061 0.00000 -0.00858 -0.00876 2.00329 A10 2.08979 -0.00043 0.00000 -0.00341 -0.00363 2.08616 A11 2.01438 -0.00056 0.00000 -0.00843 -0.00862 2.00576 A12 2.08520 -0.00051 0.00000 -0.00459 -0.00493 2.08028 A13 2.14918 -0.00054 0.00000 -0.01311 -0.01331 2.13587 A14 2.03324 -0.00034 0.00000 0.00275 0.00290 2.03614 A15 2.02580 -0.00029 0.00000 0.00496 0.00496 2.03075 A16 2.09450 -0.00049 0.00000 -0.00472 -0.00509 2.08941 A17 2.09505 -0.00034 0.00000 -0.00701 -0.00741 2.08764 A18 2.01573 -0.00041 0.00000 -0.00683 -0.00718 2.00855 D1 -3.13539 0.00042 0.00000 0.00181 0.00168 -3.13371 D2 -0.39075 -0.00254 0.00000 -0.00965 -0.00961 -0.40036 D3 0.44076 0.00383 0.00000 0.05261 0.05229 0.49305 D4 -3.09779 0.00087 0.00000 0.04115 0.04101 -3.05678 D5 -0.49822 -0.00400 0.00000 -0.04343 -0.04328 -0.54150 D6 3.13182 -0.00017 0.00000 -0.00329 -0.00316 3.12867 D7 3.04626 -0.00097 0.00000 -0.03276 -0.03280 3.01346 D8 0.39312 0.00286 0.00000 0.00739 0.00732 0.40044 D9 3.12459 -0.00021 0.00000 -0.00328 -0.00314 3.12145 D10 0.40596 0.00300 0.00000 0.00976 0.00971 0.41567 D11 -0.48919 -0.00392 0.00000 -0.04431 -0.04415 -0.53334 D12 3.07537 -0.00071 0.00000 -0.03128 -0.03130 3.04407 D13 3.13916 0.00039 0.00000 0.00184 0.00170 3.14086 D14 0.42980 0.00374 0.00000 0.05236 0.05204 0.48184 D15 -0.42375 -0.00282 0.00000 -0.01161 -0.01155 -0.43530 D16 -3.13311 0.00053 0.00000 0.03891 0.03879 -3.09432 Item Value Threshold Converged? Maximum Force 0.008062 0.000450 NO RMS Force 0.002420 0.000300 NO Maximum Displacement 0.092871 0.001800 NO RMS Displacement 0.020450 0.001200 NO Predicted change in Energy=-5.087600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178814 -0.071605 0.071516 2 1 0 -0.188796 0.166358 1.119460 3 1 0 0.797001 -0.116065 -0.373961 4 6 0 -1.270588 0.236165 -0.708360 5 6 0 -1.312426 -0.056581 -2.058459 6 1 0 -0.395520 -0.052992 -2.621096 7 1 0 -2.190081 0.190936 -2.626271 8 1 0 -2.202105 0.344633 -0.196265 9 1 0 -1.527312 -2.254989 -2.998765 10 6 0 -1.583144 -2.033454 -1.949152 11 6 0 -0.507335 -2.324943 -1.133869 12 1 0 -2.575613 -2.050604 -1.534395 13 6 0 -0.506588 -2.044799 0.213679 14 1 0 0.448390 -2.386668 -1.605618 15 1 0 0.353883 -2.290667 0.808276 16 1 0 -1.436338 -2.013828 0.749600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074669 0.000000 3 H 1.073611 1.811592 0.000000 4 C 1.376554 2.125106 2.123868 0.000000 5 C 2.412902 3.378079 2.700139 1.382106 0.000000 6 H 2.701383 3.752680 2.544740 2.123185 1.075774 7 H 3.375230 4.246910 3.753639 2.127415 1.074222 8 H 2.082947 2.411707 3.039483 1.068518 2.102444 9 H 4.001530 4.961283 4.106948 3.393775 2.400697 10 C 3.147077 4.024892 3.438414 2.605461 1.998315 11 C 2.576512 3.374247 2.675424 2.706084 2.578469 12 H 3.498576 4.201758 4.057533 2.759481 2.417935 13 C 2.005279 2.410528 2.400974 2.576170 3.124899 14 H 2.926719 3.788139 2.606558 3.261781 2.955477 15 H 2.398086 2.535410 2.514544 3.365111 3.998236 16 H 2.411099 2.538970 3.138741 2.686186 3.425108 6 7 8 9 10 6 H 0.000000 7 H 1.811070 0.000000 8 H 3.049863 2.434892 0.000000 9 H 2.504472 2.561359 3.881674 0.000000 10 C 2.405034 2.403075 3.018448 1.074190 0.000000 11 C 2.717739 3.374691 3.298179 2.126754 1.380947 12 H 3.150266 2.522960 2.768982 1.812481 1.075785 13 C 3.466350 3.987226 2.958415 3.377256 2.415976 14 H 2.681310 3.827179 4.058499 2.421074 2.090432 15 H 4.162858 4.942288 3.806177 4.246615 3.379592 16 H 4.036059 4.101904 2.653941 3.757217 2.702814 11 12 13 14 15 11 C 0.000000 12 H 2.124490 0.000000 13 C 1.376360 2.708628 0.000000 14 H 1.067599 3.043453 2.082954 0.000000 15 H 2.124806 3.758682 1.074433 2.417650 0.000000 16 H 2.123039 2.552633 1.073595 3.039451 1.812450 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 -1.333039 0.784400 0.264859 2 1 0 -2.289788 0.937459 -0.200025 3 1 0 -1.363804 0.638597 1.328078 4 6 0 -0.199867 1.303633 -0.319281 5 6 0 1.055084 1.127783 0.232437 6 1 0 1.147807 1.046987 1.301158 7 1 0 1.913588 1.540597 -0.264059 8 1 0 -0.256372 1.501083 -1.367876 9 1 0 2.279350 -0.936881 0.273415 10 6 0 1.343614 -0.793716 -0.234310 11 6 0 0.183924 -1.297446 0.321019 12 1 0 1.417267 -0.703932 -1.303809 13 6 0 -1.048892 -1.128050 -0.267060 14 1 0 0.187662 -1.455375 1.376865 15 1 0 -1.923765 -1.538945 0.202163 16 1 0 -1.116889 -1.009220 -1.331890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505586 4.3229365 2.5912566 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 234.9169407628 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) = -231.610549852 A.U. after 12 cycles Convg = 0.2566D-08 -V/T = 2.0007 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002824414 -0.001812770 0.003205872 2 1 0.000448878 0.001382181 -0.000058392 3 1 0.000863695 0.002828763 0.000693929 4 6 -0.002926484 0.022264110 0.001285618 5 6 -0.004206031 -0.003329063 0.000932206 6 1 -0.001372090 0.001404812 -0.000396427 7 1 0.000069288 0.002130027 -0.000554268 8 1 -0.005766071 0.007852591 0.001224175 9 1 -0.000498722 -0.002004987 -0.000199147 10 6 0.002620829 0.005760999 -0.000914593 11 6 0.002824788 -0.022721699 -0.001788415 12 1 0.000517954 -0.001179538 -0.001240446 13 6 0.004495978 0.001386537 -0.000244644 14 1 0.005990389 -0.009408202 -0.003448844 15 1 -0.000289697 -0.001651003 0.000396469 16 1 0.000051710 -0.002902759 0.001106907 ------------------------------------------------------------------- Cartesian Forces: Max 0.022721699 RMS 0.005440344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006241489 RMS 0.001822302 Search for a saddle point. Step number 10 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.07877 0.00546 0.00835 0.01050 0.01371 Eigenvalues --- 0.01413 0.01587 0.01937 0.01994 0.02166 Eigenvalues --- 0.02314 0.02372 0.02738 0.03111 0.04002 Eigenvalues --- 0.04954 0.06372 0.08165 0.08767 0.09801 Eigenvalues --- 0.10772 0.10868 0.10961 0.11278 0.11562 Eigenvalues --- 0.13234 0.15136 0.15868 0.28227 0.30025 Eigenvalues --- 0.34547 0.35241 0.35824 0.37103 0.38193 Eigenvalues --- 0.38308 0.38652 0.39273 0.39509 0.41752 Eigenvalues --- 0.43410 0.508291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00016 -0.00768 -0.14611 0.04576 0.45235 R6 R7 R8 R9 R10 1 -0.07433 0.12182 0.13324 0.05641 0.15693 R11 R12 R13 R14 R15 1 0.00604 -0.04836 -0.01391 0.09745 0.03999 R16 R17 R18 R19 R20 1 -0.02939 0.05614 0.00948 0.00567 -0.08572 R21 R22 R23 R24 R25 1 -0.34562 -0.04571 -0.20365 0.00544 -0.19852 R26 R27 R28 R29 R30 1 0.10116 -0.07961 -0.02722 -0.07218 0.00583 R31 R32 R33 R34 R35 1 0.15602 0.01148 -0.14483 0.00673 0.00086 R36 A1 A2 A3 A4 1 -0.00742 0.04034 0.02178 0.02946 -0.02813 A5 A6 A7 A8 A9 1 0.06819 -0.03267 -0.09527 -0.02746 -0.01487 A10 A11 A12 A13 A14 1 -0.02477 -0.01582 -0.09020 -0.03089 -0.03477 A15 A16 A17 A18 D1 1 0.07049 0.02298 0.02920 0.03885 0.19244 D2 D3 D4 D5 D6 1 0.20612 -0.02953 -0.01586 -0.05292 0.23614 D7 D8 D9 D10 D11 1 -0.08904 0.20001 0.22658 0.19685 -0.05847 D12 D13 D14 D15 D16 1 -0.08819 0.20056 -0.02060 0.20587 -0.01528 RFO step: Lambda0=9.138979566D-09 Lambda=-9.35395196D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.02035441 RMS(Int)= 0.00027846 Iteration 2 RMS(Cart)= 0.00034364 RMS(Int)= 0.00012366 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03083 -0.00019 0.00000 0.00113 0.00118 2.03201 R2 2.02883 0.00011 0.00000 0.00054 0.00050 2.02933 R3 2.60131 0.00007 0.00000 0.00753 0.00740 2.60871 R4 4.86890 0.00201 0.00000 0.03056 0.03068 4.89958 R5 3.78943 -0.00170 0.00000 -0.01882 -0.01907 3.77035 R6 5.53070 0.00400 0.00000 0.09681 0.09689 5.62759 R7 4.53173 0.00094 0.00000 0.01352 0.01344 4.54517 R8 4.55524 0.00077 0.00000 0.00828 0.00820 4.56343 R9 5.05582 0.00091 0.00000 0.02792 0.02805 5.08387 R10 2.61180 0.00008 0.00000 0.00610 0.00603 2.61783 R11 2.01921 -0.00002 0.00000 0.00329 0.00336 2.02256 R12 4.92361 0.00183 0.00000 0.02529 0.02536 4.94897 R13 5.11376 0.00534 0.00000 0.08003 0.08014 5.19390 R14 5.21466 0.00086 0.00000 0.00898 0.00907 5.22374 R15 4.86826 0.00223 0.00000 0.03349 0.03362 4.90187 R16 6.16387 0.00600 0.00000 0.13207 0.13192 6.29579 R17 5.07616 0.00113 0.00000 0.02840 0.02851 5.10466 R18 2.03292 -0.00019 0.00000 -0.00049 -0.00044 2.03248 R19 2.02999 -0.00009 0.00000 0.00132 0.00133 2.03132 R20 4.53666 0.00126 0.00000 0.01418 0.01412 4.55078 R21 3.77627 -0.00104 0.00000 -0.01497 -0.01492 3.76134 R22 4.87260 0.00197 0.00000 0.03404 0.03413 4.90673 R23 4.56924 -0.00188 0.00000 -0.02713 -0.02726 4.54197 R24 5.58504 0.00323 0.00000 0.09255 0.09247 5.67751 R25 4.54486 -0.00190 0.00000 -0.02521 -0.02537 4.51949 R26 5.13578 0.00098 0.00000 0.01919 0.01931 5.15510 R27 4.54115 0.00144 0.00000 0.01554 0.01551 4.55667 R28 6.23266 0.00624 0.00000 0.12724 0.12710 6.35976 R29 5.59059 0.00440 0.00000 0.09637 0.09643 5.68703 R30 2.02992 -0.00013 0.00000 0.00126 0.00129 2.03122 R31 2.60961 0.00002 0.00000 0.00628 0.00625 2.61586 R32 2.03294 -0.00013 0.00000 -0.00045 -0.00040 2.03254 R33 2.60094 0.00003 0.00000 0.00760 0.00746 2.60841 R34 2.01747 -0.00002 0.00000 0.00317 0.00326 2.02073 R35 2.03038 -0.00016 0.00000 0.00120 0.00124 2.03163 R36 2.02880 0.00008 0.00000 0.00065 0.00062 2.02942 A1 2.00670 -0.00043 0.00000 -0.00672 -0.00692 1.99978 A2 2.08930 -0.00033 0.00000 -0.00375 -0.00397 2.08533 A3 2.08870 -0.00025 0.00000 -0.00581 -0.00605 2.08265 A4 2.12948 -0.00048 0.00000 -0.01061 -0.01075 2.11873 A5 2.02930 -0.00013 0.00000 0.00783 0.00788 2.03718 A6 2.05248 -0.00006 0.00000 0.00229 0.00242 2.05490 A7 2.07646 -0.00033 0.00000 -0.00335 -0.00358 2.07288 A8 2.08549 -0.00039 0.00000 -0.00333 -0.00344 2.08205 A9 2.00329 -0.00047 0.00000 -0.00741 -0.00751 1.99578 A10 2.08616 -0.00036 0.00000 -0.00346 -0.00361 2.08255 A11 2.00576 -0.00044 0.00000 -0.00762 -0.00776 1.99801 A12 2.08028 -0.00033 0.00000 -0.00364 -0.00386 2.07642 A13 2.13587 -0.00046 0.00000 -0.01147 -0.01161 2.12426 A14 2.03614 -0.00014 0.00000 0.00450 0.00467 2.04081 A15 2.03075 -0.00017 0.00000 0.00633 0.00635 2.03710 A16 2.08941 -0.00031 0.00000 -0.00375 -0.00397 2.08544 A17 2.08764 -0.00027 0.00000 -0.00542 -0.00565 2.08198 A18 2.00855 -0.00042 0.00000 -0.00695 -0.00716 2.00139 D1 -3.13371 0.00029 0.00000 0.00469 0.00461 -3.12910 D2 -0.40036 -0.00155 0.00000 0.00417 0.00422 -0.39614 D3 0.49305 0.00274 0.00000 0.04402 0.04380 0.53686 D4 -3.05678 0.00090 0.00000 0.04349 0.04341 -3.01337 D5 -0.54150 -0.00282 0.00000 -0.03533 -0.03525 -0.57675 D6 3.12867 -0.00023 0.00000 -0.00399 -0.00394 3.12473 D7 3.01346 -0.00094 0.00000 -0.03597 -0.03602 2.97745 D8 0.40044 0.00165 0.00000 -0.00463 -0.00470 0.39574 D9 3.12145 -0.00023 0.00000 -0.00326 -0.00318 3.11827 D10 0.41567 0.00177 0.00000 -0.00339 -0.00346 0.41222 D11 -0.53334 -0.00277 0.00000 -0.03699 -0.03691 -0.57025 D12 3.04407 -0.00077 0.00000 -0.03713 -0.03719 3.00688 D13 3.14086 0.00026 0.00000 0.00563 0.00554 -3.13679 D14 0.48184 0.00269 0.00000 0.04483 0.04462 0.52646 D15 -0.43530 -0.00172 0.00000 0.00536 0.00544 -0.42986 D16 -3.09432 0.00071 0.00000 0.04456 0.04451 -3.04980 Item Value Threshold Converged? Maximum Force 0.006241 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.100993 0.001800 NO RMS Displacement 0.020468 0.001200 NO Predicted change in Energy=-3.702993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191220 -0.074932 0.077189 2 1 0 -0.196928 0.172138 1.123698 3 1 0 0.785233 -0.108719 -0.368466 4 6 0 -1.280232 0.254557 -0.704593 5 6 0 -1.321142 -0.057909 -2.053569 6 1 0 -0.403388 -0.051828 -2.614356 7 1 0 -2.192716 0.200669 -2.627121 8 1 0 -2.212163 0.394609 -0.197226 9 1 0 -1.526714 -2.262811 -2.999840 10 6 0 -1.573334 -2.029650 -1.951596 11 6 0 -0.497986 -2.344260 -1.138696 12 1 0 -2.564603 -2.048213 -1.534587 13 6 0 -0.493992 -2.042650 0.208252 14 1 0 0.455725 -2.440112 -1.612727 15 1 0 0.362282 -2.299385 0.805497 16 1 0 -1.424208 -2.020606 0.744465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075294 0.000000 3 H 1.073876 1.808334 0.000000 4 C 1.380468 2.126731 2.123934 0.000000 5 C 2.411875 3.378136 2.697957 1.385297 0.000000 6 H 2.699993 3.750444 2.541669 2.123658 1.075542 7 H 3.375683 4.248838 3.750390 2.128767 1.074926 8 H 2.092841 2.419815 3.044182 1.070294 2.108246 9 H 4.004805 4.969997 4.112097 3.415561 2.408170 10 C 3.138013 4.024897 3.429157 2.618880 1.990417 11 C 2.592746 3.397252 2.690270 2.748492 2.596532 12 H 3.482041 4.195512 4.042633 2.764282 2.403507 13 C 1.995185 2.414865 2.389374 2.593959 3.120770 14 H 2.977991 3.838988 2.663110 3.331591 3.004411 15 H 2.405201 2.553898 2.521130 3.391290 4.004047 16 H 2.398158 2.541291 3.126588 2.701271 3.419327 6 7 8 9 10 6 H 0.000000 7 H 1.807101 0.000000 8 H 3.051801 2.437700 0.000000 9 H 2.509762 2.578995 3.922546 0.000000 10 C 2.391611 2.411284 3.059893 1.074873 0.000000 11 C 2.727960 3.400615 3.365438 2.128091 1.384254 12 H 3.134056 2.527727 2.807157 1.808378 1.075572 13 C 3.455242 3.994682 3.009445 3.377401 2.414558 14 H 2.728596 3.875172 4.142090 2.426022 2.097711 15 H 4.163311 4.955921 3.858863 4.248557 3.379486 16 H 4.024902 4.110020 2.709413 3.753530 2.700197 11 12 13 14 15 11 C 0.000000 12 H 2.124918 0.000000 13 C 1.380309 2.706464 0.000000 14 H 1.069326 3.046649 2.091866 0.000000 15 H 2.126491 3.755760 1.075090 2.424118 0.000000 16 H 2.123425 2.548596 1.073924 3.044091 1.809140 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 -1.362378 0.722621 0.266269 2 1 0 -2.328170 0.851540 -0.188577 3 1 0 -1.385963 0.569457 1.328904 4 6 0 -0.256659 1.318330 -0.306626 5 6 0 1.008151 1.166371 0.237629 6 1 0 1.104825 1.074906 1.304905 7 1 0 1.847907 1.632446 -0.245124 8 1 0 -0.325507 1.561115 -1.346744 9 1 0 2.319181 -0.853585 0.253637 10 6 0 1.372029 -0.731407 -0.239646 11 6 0 0.242126 -1.313578 0.308583 12 1 0 1.436511 -0.623814 -1.307878 13 6 0 -1.002985 -1.165653 -0.268540 14 1 0 0.264335 -1.520484 1.357466 15 1 0 -1.857372 -1.629860 0.190101 16 1 0 -1.077448 -1.041827 -1.332700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613244 4.2765279 2.5719320 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 234.3970742473 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) = -231.614240322 A.U. after 12 cycles Convg = 0.4932D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001998900 -0.000190454 0.002365782 2 1 0.000251183 0.000772537 -0.000095482 3 1 0.000674809 0.002164494 0.000617283 4 6 -0.002292029 0.015048909 0.000718783 5 6 -0.002830002 -0.001407753 0.000712210 6 1 -0.001000808 0.001108181 -0.000317132 7 1 -0.000041018 0.001231625 -0.000294096 8 1 -0.004165837 0.006349099 0.000816659 9 1 -0.000239484 -0.001156940 -0.000144040 10 6 0.001777012 0.003424169 -0.000352191 11 6 0.001852603 -0.015265670 -0.001439850 12 1 0.000386335 -0.000897959 -0.000898701 13 6 0.003169456 -0.000072338 -0.000190006 14 1 0.004523872 -0.007929644 -0.002574452 15 1 -0.000194073 -0.000917685 0.000201952 16 1 0.000126881 -0.002260571 0.000873282 ------------------------------------------------------------------- Cartesian Forces: Max 0.015265670 RMS 0.003776092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004502166 RMS 0.001308748 Search for a saddle point. Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.07847 0.00547 0.00821 0.01057 0.01366 Eigenvalues --- 0.01412 0.01586 0.01965 0.01990 0.02157 Eigenvalues --- 0.02307 0.02370 0.02749 0.03107 0.03991 Eigenvalues --- 0.04927 0.06191 0.08003 0.08591 0.09594 Eigenvalues --- 0.10686 0.10787 0.10878 0.11170 0.11483 Eigenvalues --- 0.13176 0.15052 0.15786 0.28167 0.29930 Eigenvalues --- 0.34450 0.35176 0.35726 0.36988 0.38143 Eigenvalues --- 0.38257 0.38607 0.39244 0.39447 0.41693 Eigenvalues --- 0.43375 0.506031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00028 -0.00780 -0.14614 0.04562 0.45212 R6 R7 R8 R9 R10 1 -0.07351 0.12089 0.13215 0.05778 0.15615 R11 R12 R13 R14 R15 1 0.00574 -0.04935 -0.01406 0.09891 0.03979 R16 R17 R18 R19 R20 1 -0.02943 0.05747 0.00922 0.00568 -0.08614 R21 R22 R23 R24 R25 1 -0.34587 -0.04589 -0.20470 0.00435 -0.19986 R26 R27 R28 R29 R30 1 0.10286 -0.07980 -0.02763 -0.07159 0.00590 R31 R32 R33 R34 R35 1 0.15562 0.01116 -0.14491 0.00660 0.00124 R36 A1 A2 A3 A4 1 -0.00751 0.04328 0.02346 0.03234 -0.02738 A5 A6 A7 A8 A9 1 0.06776 -0.03260 -0.09871 -0.02982 -0.01736 A10 A11 A12 A13 A14 1 -0.02742 -0.01858 -0.09358 -0.03019 -0.03398 A15 A16 A17 A18 D1 1 0.06949 0.02457 0.03210 0.04183 0.19086 D2 D3 D4 D5 D6 1 0.20521 -0.02989 -0.01554 -0.05126 0.23592 D7 D8 D9 D10 D11 1 -0.08821 0.19898 0.22657 0.19589 -0.05668 D12 D13 D14 D15 D16 1 -0.08737 0.19896 -0.02109 0.20533 -0.01473 RFO step: Lambda0=1.241109582D-08 Lambda=-6.08562146D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.02040890 RMS(Int)= 0.00025121 Iteration 2 RMS(Cart)= 0.00032110 RMS(Int)= 0.00008308 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03201 -0.00025 0.00000 0.00068 0.00070 2.03271 R2 2.02933 0.00005 0.00000 0.00045 0.00043 2.02976 R3 2.60871 -0.00005 0.00000 0.00646 0.00638 2.61509 R4 4.89958 0.00152 0.00000 0.03506 0.03518 4.93476 R5 3.77035 -0.00090 0.00000 -0.00538 -0.00557 3.76479 R6 5.62759 0.00314 0.00000 0.10725 0.10726 5.73484 R7 4.54517 0.00068 0.00000 0.01761 0.01759 4.56276 R8 4.56343 0.00058 0.00000 0.01216 0.01213 4.57556 R9 5.08387 0.00082 0.00000 0.03532 0.03539 5.11926 R10 2.61783 -0.00017 0.00000 0.00501 0.00498 2.62281 R11 2.02256 -0.00003 0.00000 0.00324 0.00331 2.02587 R12 4.94897 0.00126 0.00000 0.02472 0.02478 4.97375 R13 5.19390 0.00374 0.00000 0.07256 0.07272 5.26662 R14 5.22374 0.00057 0.00000 0.00817 0.00817 5.23190 R15 4.90187 0.00167 0.00000 0.03646 0.03658 4.93846 R16 6.29579 0.00443 0.00000 0.13133 0.13117 6.42697 R17 5.10466 0.00095 0.00000 0.03282 0.03285 5.13751 R18 2.03248 -0.00020 0.00000 -0.00055 -0.00050 2.03198 R19 2.03132 -0.00008 0.00000 0.00103 0.00102 2.03234 R20 4.55078 0.00085 0.00000 0.01459 0.01459 4.56537 R21 3.76134 -0.00053 0.00000 -0.00458 -0.00454 3.75680 R22 4.90673 0.00140 0.00000 0.03558 0.03568 4.94241 R23 4.54197 -0.00125 0.00000 -0.01790 -0.01799 4.52398 R24 5.67751 0.00256 0.00000 0.09806 0.09794 5.77546 R25 4.51949 -0.00125 0.00000 -0.01403 -0.01413 4.50536 R26 5.15510 0.00073 0.00000 0.02317 0.02323 5.17833 R27 4.55667 0.00098 0.00000 0.01435 0.01437 4.57103 R28 6.35976 0.00450 0.00000 0.11972 0.11962 6.47938 R29 5.68703 0.00335 0.00000 0.09907 0.09907 5.78610 R30 2.03122 -0.00011 0.00000 0.00100 0.00101 2.03222 R31 2.61586 -0.00023 0.00000 0.00539 0.00541 2.62127 R32 2.03254 -0.00016 0.00000 -0.00047 -0.00041 2.03212 R33 2.60841 -0.00013 0.00000 0.00651 0.00644 2.61485 R34 2.02073 -0.00002 0.00000 0.00332 0.00348 2.02421 R35 2.03163 -0.00021 0.00000 0.00076 0.00077 2.03240 R36 2.02942 0.00000 0.00000 0.00053 0.00052 2.02994 A1 1.99978 -0.00033 0.00000 -0.00594 -0.00605 1.99372 A2 2.08533 -0.00022 0.00000 -0.00265 -0.00276 2.08257 A3 2.08265 -0.00015 0.00000 -0.00435 -0.00448 2.07817 A4 2.11873 -0.00034 0.00000 -0.00810 -0.00820 2.11054 A5 2.03718 -0.00006 0.00000 0.00840 0.00844 2.04562 A6 2.05490 -0.00001 0.00000 0.00263 0.00269 2.05760 A7 2.07288 -0.00019 0.00000 -0.00158 -0.00169 2.07119 A8 2.08205 -0.00031 0.00000 -0.00277 -0.00280 2.07925 A9 1.99578 -0.00030 0.00000 -0.00557 -0.00561 1.99017 A10 2.08255 -0.00028 0.00000 -0.00294 -0.00302 2.07953 A11 1.99801 -0.00028 0.00000 -0.00609 -0.00618 1.99182 A12 2.07642 -0.00022 0.00000 -0.00228 -0.00240 2.07402 A13 2.12426 -0.00034 0.00000 -0.00930 -0.00941 2.11486 A14 2.04081 -0.00001 0.00000 0.00590 0.00601 2.04682 A15 2.03710 -0.00009 0.00000 0.00747 0.00748 2.04458 A16 2.08544 -0.00019 0.00000 -0.00267 -0.00279 2.08266 A17 2.08198 -0.00019 0.00000 -0.00400 -0.00412 2.07787 A18 2.00139 -0.00031 0.00000 -0.00629 -0.00641 1.99498 D1 -3.12910 0.00030 0.00000 0.00613 0.00609 -3.12301 D2 -0.39614 -0.00078 0.00000 0.01480 0.01484 -0.38130 D3 0.53686 0.00185 0.00000 0.03506 0.03494 0.57179 D4 -3.01337 0.00077 0.00000 0.04374 0.04369 -2.96968 D5 -0.57675 -0.00191 0.00000 -0.02647 -0.02645 -0.60320 D6 3.12473 -0.00028 0.00000 -0.00558 -0.00558 3.11915 D7 2.97745 -0.00081 0.00000 -0.03648 -0.03653 2.94092 D8 0.39574 0.00082 0.00000 -0.01559 -0.01565 0.38009 D9 3.11827 -0.00024 0.00000 -0.00415 -0.00411 3.11417 D10 0.41222 0.00090 0.00000 -0.01655 -0.01663 0.39558 D11 -0.57025 -0.00186 0.00000 -0.02851 -0.02850 -0.59875 D12 3.00688 -0.00072 0.00000 -0.04091 -0.04103 2.96585 D13 -3.13679 0.00027 0.00000 0.00784 0.00778 -3.12901 D14 0.52646 0.00183 0.00000 0.03703 0.03690 0.56335 D15 -0.42986 -0.00085 0.00000 0.01985 0.01995 -0.40991 D16 -3.04980 0.00071 0.00000 0.04904 0.04907 -3.00073 Item Value Threshold Converged? Maximum Force 0.004502 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.108310 0.001800 NO RMS Displacement 0.020528 0.001200 NO Predicted change in Energy=-2.538845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203162 -0.074553 0.083137 2 1 0 -0.207773 0.176862 1.128998 3 1 0 0.774843 -0.098000 -0.360319 4 6 0 -1.289222 0.271071 -0.701749 5 6 0 -1.327922 -0.056325 -2.049959 6 1 0 -0.409650 -0.048257 -2.609361 7 1 0 -2.195310 0.207988 -2.628235 8 1 0 -2.221106 0.443354 -0.200558 9 1 0 -1.526699 -2.268303 -3.000835 10 6 0 -1.565218 -2.027762 -1.953384 11 6 0 -0.489898 -2.362032 -1.143420 12 1 0 -2.555423 -2.045951 -1.534399 13 6 0 -0.481280 -2.043630 0.203139 14 1 0 0.459957 -2.497427 -1.619700 15 1 0 0.373041 -2.306652 0.801179 16 1 0 -1.410561 -2.029484 0.741788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075665 0.000000 3 H 1.074102 1.805311 0.000000 4 C 1.383846 2.128389 2.124418 0.000000 5 C 2.411539 3.378591 2.697822 1.387933 0.000000 6 H 2.700532 3.750568 2.542378 2.124759 1.075276 7 H 3.376392 4.250655 3.749517 2.129864 1.075465 8 H 2.102573 2.427395 3.048655 1.072046 2.113704 9 H 4.009386 4.977341 4.120636 3.433746 2.415890 10 C 3.133312 4.025432 3.426036 2.631995 1.988014 11 C 2.611364 3.418985 2.708996 2.786973 2.615412 12 H 3.469290 4.188799 4.032822 2.768603 2.393987 13 C 1.992239 2.421282 2.383445 2.613319 3.121320 14 H 3.034749 3.892688 2.728084 3.401005 3.056241 15 H 2.414510 2.571507 2.527581 3.415635 4.010765 16 H 2.390271 2.542557 3.117894 2.718653 3.419655 6 7 8 9 10 6 H 0.000000 7 H 1.804051 0.000000 8 H 3.053750 2.439196 0.000000 9 H 2.515881 2.591889 3.959399 0.000000 10 C 2.384132 2.418887 3.099839 1.075406 0.000000 11 C 2.740252 3.423172 3.428740 2.129257 1.387117 12 H 3.122606 2.531087 2.843860 1.805034 1.075354 13 C 3.449175 4.003044 3.061872 3.377696 2.413663 14 H 2.781021 3.922608 4.224956 2.430398 2.105532 15 H 4.164702 4.967970 3.910960 4.250388 3.379682 16 H 4.019612 4.120578 2.767657 3.752032 2.699606 11 12 13 14 15 11 C 0.000000 12 H 2.125833 0.000000 13 C 1.383718 2.705756 0.000000 14 H 1.071168 3.050184 2.101095 0.000000 15 H 2.128191 3.754836 1.075498 2.429940 0.000000 16 H 2.124197 2.547941 1.074200 3.048677 1.805986 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 -1.485673 0.408268 0.265834 2 1 0 -2.460368 0.333959 -0.183058 3 1 0 -1.476223 0.249109 1.328037 4 6 0 -0.543252 1.251524 -0.296118 5 6 0 0.731497 1.356499 0.242724 6 1 0 0.849253 1.276469 1.308533 7 1 0 1.447761 2.005019 -0.229519 8 1 0 -0.675798 1.517568 -1.326136 9 1 0 2.453557 -0.337901 0.236302 10 6 0 1.494607 -0.413368 -0.244547 11 6 0 0.530829 -1.250621 0.297886 12 1 0 1.526327 -0.281868 -1.311358 13 6 0 -0.727625 -1.355129 -0.267841 14 1 0 0.621450 -1.495062 1.336845 15 1 0 -1.456038 -2.004674 0.184045 16 1 0 -0.832212 -1.245661 -1.331319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5704350 4.2231200 2.5495649 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 233.7979398825 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) = -231.616778243 A.U. after 13 cycles Convg = 0.7378D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001419353 0.001026542 0.001456416 2 1 0.000043129 0.000407377 -0.000062310 3 1 0.000454848 0.001467090 0.000478423 4 6 -0.001473525 0.009479537 0.000357581 5 6 -0.001845952 -0.000237054 0.000642471 6 1 -0.000661536 0.000755439 -0.000199763 7 1 -0.000082469 0.000701299 -0.000107775 8 1 -0.002681206 0.004554119 0.000472101 9 1 -0.000062598 -0.000653847 -0.000091397 10 6 0.001266365 0.001700493 -0.000034154 11 6 0.001036275 -0.009486239 -0.000909934 12 1 0.000313299 -0.000573595 -0.000574911 13 6 0.001954869 -0.001150351 -0.000336298 14 1 0.003026515 -0.005964717 -0.001719904 15 1 -0.000036631 -0.000457331 0.000039376 16 1 0.000167970 -0.001568762 0.000590077 ------------------------------------------------------------------- Cartesian Forces: Max 0.009486239 RMS 0.002446445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002983084 RMS 0.000886045 Search for a saddle point. Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.07822 0.00552 0.00800 0.01068 0.01362 Eigenvalues --- 0.01410 0.01585 0.01981 0.01988 0.02150 Eigenvalues --- 0.02302 0.02368 0.02743 0.03094 0.03983 Eigenvalues --- 0.04903 0.06035 0.07879 0.08459 0.09429 Eigenvalues --- 0.10619 0.10719 0.10808 0.11082 0.11424 Eigenvalues --- 0.13137 0.14984 0.15719 0.28109 0.29816 Eigenvalues --- 0.34341 0.35110 0.35658 0.36910 0.38102 Eigenvalues --- 0.38212 0.38580 0.39215 0.39401 0.41648 Eigenvalues --- 0.43344 0.503991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00076 -0.00783 -0.14595 0.04611 0.45196 R6 R7 R8 R9 R10 1 -0.07011 0.12030 0.13108 0.05948 0.15535 R11 R12 R13 R14 R15 1 0.00556 -0.04983 -0.01282 0.10062 0.04038 R16 R17 R18 R19 R20 1 -0.02692 0.05907 0.00901 0.00567 -0.08641 R21 R22 R23 R24 R25 1 -0.34614 -0.04518 -0.20602 0.00466 -0.20156 R26 R27 R28 R29 R30 1 0.10521 -0.07959 -0.02580 -0.06903 0.00606 R31 R32 R33 R34 R35 1 0.15536 0.01080 -0.14490 0.00659 0.00159 R36 A1 A2 A3 A4 1 -0.00752 0.04525 0.02443 0.03445 -0.02705 A5 A6 A7 A8 A9 1 0.06767 -0.03255 -0.10138 -0.03119 -0.01888 A10 A11 A12 A13 A14 1 -0.02927 -0.02056 -0.09626 -0.02986 -0.03287 A15 A16 A17 A18 D1 1 0.06853 0.02551 0.03428 0.04389 0.18929 D2 D3 D4 D5 D6 1 0.20482 -0.02966 -0.01413 -0.05036 0.23567 D7 D8 D9 D10 D11 1 -0.08814 0.19788 0.22661 0.19500 -0.05565 D12 D13 D14 D15 D16 1 -0.08726 0.19746 -0.02103 0.20562 -0.01288 RFO step: Lambda0=3.534973624D-07 Lambda=-3.49882119D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.02073325 RMS(Int)= 0.00025252 Iteration 2 RMS(Cart)= 0.00031120 RMS(Int)= 0.00007193 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 -0.00027 0.00000 0.00026 0.00024 2.03295 R2 2.02976 0.00001 0.00000 0.00042 0.00041 2.03017 R3 2.61509 -0.00036 0.00000 0.00550 0.00547 2.62056 R4 4.93476 0.00110 0.00000 0.03965 0.03977 4.97453 R5 3.76479 -0.00025 0.00000 0.00540 0.00527 3.77005 R6 5.73484 0.00228 0.00000 0.11551 0.11544 5.85029 R7 4.56276 0.00056 0.00000 0.02206 0.02211 4.58487 R8 4.57556 0.00052 0.00000 0.01658 0.01661 4.59217 R9 5.11926 0.00062 0.00000 0.04220 0.04222 5.16148 R10 2.62281 -0.00042 0.00000 0.00329 0.00330 2.62611 R11 2.02587 -0.00009 0.00000 0.00311 0.00317 2.02904 R12 4.97375 0.00083 0.00000 0.02547 0.02553 4.99928 R13 5.26662 0.00247 0.00000 0.06613 0.06631 5.33293 R14 5.23190 0.00031 0.00000 0.00632 0.00622 5.23812 R15 4.93846 0.00118 0.00000 0.03920 0.03931 4.97776 R16 6.42697 0.00298 0.00000 0.12842 0.12824 6.55521 R17 5.13751 0.00069 0.00000 0.03647 0.03642 5.17393 R18 2.03198 -0.00016 0.00000 -0.00056 -0.00053 2.03144 R19 2.03234 -0.00011 0.00000 0.00063 0.00061 2.03294 R20 4.56537 0.00061 0.00000 0.01832 0.01835 4.58372 R21 3.75680 -0.00015 0.00000 0.00716 0.00720 3.76400 R22 4.94241 0.00094 0.00000 0.03767 0.03777 4.98018 R23 4.52398 -0.00080 0.00000 -0.00948 -0.00953 4.51445 R24 5.77546 0.00183 0.00000 0.10118 0.10105 5.87651 R25 4.50536 -0.00079 0.00000 -0.00344 -0.00349 4.50187 R26 5.17833 0.00048 0.00000 0.02553 0.02552 5.20385 R27 4.57103 0.00069 0.00000 0.01663 0.01667 4.58771 R28 6.47938 0.00295 0.00000 0.11029 0.11025 6.58963 R29 5.78610 0.00234 0.00000 0.09917 0.09913 5.88523 R30 2.03222 -0.00012 0.00000 0.00063 0.00061 2.03283 R31 2.62127 -0.00047 0.00000 0.00380 0.00386 2.62513 R32 2.03212 -0.00015 0.00000 -0.00049 -0.00043 2.03170 R33 2.61485 -0.00047 0.00000 0.00557 0.00556 2.62041 R34 2.02421 -0.00008 0.00000 0.00348 0.00371 2.02792 R35 2.03240 -0.00022 0.00000 0.00037 0.00034 2.03274 R36 2.02994 -0.00007 0.00000 0.00044 0.00045 2.03040 A1 1.99372 -0.00018 0.00000 -0.00462 -0.00468 1.98904 A2 2.08257 -0.00018 0.00000 -0.00253 -0.00256 2.08000 A3 2.07817 -0.00002 0.00000 -0.00243 -0.00249 2.07568 A4 2.11054 -0.00018 0.00000 -0.00494 -0.00502 2.10552 A5 2.04562 -0.00006 0.00000 0.00768 0.00769 2.05331 A6 2.05760 0.00000 0.00000 0.00237 0.00235 2.05995 A7 2.07119 -0.00011 0.00000 0.00028 0.00024 2.07143 A8 2.07925 -0.00023 0.00000 -0.00201 -0.00200 2.07725 A9 1.99017 -0.00014 0.00000 -0.00358 -0.00360 1.98657 A10 2.07953 -0.00020 0.00000 -0.00218 -0.00221 2.07732 A11 1.99182 -0.00013 0.00000 -0.00428 -0.00434 1.98748 A12 2.07402 -0.00016 0.00000 -0.00070 -0.00074 2.07328 A13 2.11486 -0.00019 0.00000 -0.00641 -0.00653 2.10833 A14 2.04682 0.00003 0.00000 0.00642 0.00644 2.05327 A15 2.04458 -0.00007 0.00000 0.00756 0.00752 2.05211 A16 2.08266 -0.00015 0.00000 -0.00262 -0.00267 2.07999 A17 2.07787 -0.00008 0.00000 -0.00216 -0.00221 2.07566 A18 1.99498 -0.00017 0.00000 -0.00505 -0.00514 1.98984 D1 -3.12301 0.00037 0.00000 0.00701 0.00703 -3.11598 D2 -0.38130 -0.00027 0.00000 0.02168 0.02173 -0.35957 D3 0.57179 0.00117 0.00000 0.02730 0.02725 0.59904 D4 -2.96968 0.00054 0.00000 0.04196 0.04195 -2.92773 D5 -0.60320 -0.00123 0.00000 -0.01794 -0.01797 -0.62117 D6 3.11915 -0.00029 0.00000 -0.00699 -0.00702 3.11214 D7 2.94092 -0.00058 0.00000 -0.03386 -0.03389 2.90703 D8 0.38009 0.00036 0.00000 -0.02291 -0.02294 0.35715 D9 3.11417 -0.00024 0.00000 -0.00517 -0.00515 3.10902 D10 0.39558 0.00039 0.00000 -0.02687 -0.02697 0.36861 D11 -0.59875 -0.00119 0.00000 -0.02005 -0.02009 -0.61884 D12 2.96585 -0.00056 0.00000 -0.04175 -0.04191 2.92394 D13 -3.12901 0.00034 0.00000 0.00926 0.00924 -3.11978 D14 0.56335 0.00118 0.00000 0.03025 0.03020 0.59355 D15 -0.40991 -0.00026 0.00000 0.03068 0.03080 -0.37911 D16 -3.00073 0.00058 0.00000 0.05167 0.05176 -2.94897 Item Value Threshold Converged? Maximum Force 0.002983 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.112934 0.001800 NO RMS Displacement 0.020865 0.001200 NO Predicted change in Energy=-1.585136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215106 -0.071022 0.089839 2 1 0 -0.223039 0.181575 1.135525 3 1 0 0.765747 -0.085134 -0.348216 4 6 0 -1.297458 0.286102 -0.700117 5 6 0 -1.332697 -0.051574 -2.047684 6 1 0 -0.414028 -0.043283 -2.605888 7 1 0 -2.197308 0.214500 -2.629894 8 1 0 -2.229017 0.489428 -0.206423 9 1 0 -1.527677 -2.273165 -3.001655 10 6 0 -1.558914 -2.028320 -1.954627 11 6 0 -0.483370 -2.378577 -1.148226 12 1 0 -2.548084 -2.042967 -1.533644 13 6 0 -0.467811 -2.047015 0.198123 14 1 0 0.460375 -2.557189 -1.626818 15 1 0 0.387313 -2.313320 0.793884 16 1 0 -1.394311 -2.039140 0.742143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075791 0.000000 3 H 1.074321 1.802865 0.000000 4 C 1.386742 2.129527 2.125668 0.000000 5 C 2.412135 3.379130 2.700516 1.389678 0.000000 6 H 2.703199 3.753027 2.547686 2.126242 1.074994 7 H 3.377514 4.251730 3.751737 2.130469 1.075787 8 H 2.111329 2.433011 3.052677 1.073721 2.118093 9 H 4.016169 4.984384 4.133765 3.449627 2.425601 10 C 3.133158 4.027063 3.429370 2.645506 1.991823 11 C 2.632410 3.440592 2.731336 2.822066 2.635399 12 H 3.459343 4.180776 4.027385 2.771894 2.388943 13 C 1.995027 2.430072 2.380993 2.634119 3.126253 14 H 3.095838 3.949484 2.799845 3.468869 3.109717 15 H 2.426208 2.591090 2.532275 3.439111 4.018512 16 H 2.385270 2.541300 3.110125 2.737927 3.425982 6 7 8 9 10 6 H 0.000000 7 H 1.801975 0.000000 8 H 3.055388 2.439222 0.000000 9 H 2.523731 2.602900 3.992132 0.000000 10 C 2.382284 2.427710 3.137565 1.075729 0.000000 11 C 2.753759 3.443396 3.487081 2.129997 1.389157 12 H 3.114906 2.533962 2.876864 1.802575 1.075127 13 C 3.446783 4.012890 3.114329 3.378319 2.413542 14 H 2.835998 3.968841 4.304907 2.433762 2.112981 15 H 4.165774 4.979196 3.962473 4.251461 3.379843 16 H 4.019168 4.134529 2.826689 3.753475 2.701810 11 12 13 14 15 11 C 0.000000 12 H 2.127023 0.000000 13 C 1.386661 2.706764 0.000000 14 H 1.073130 3.053512 2.110027 0.000000 15 H 2.129352 3.755934 1.075680 2.434052 0.000000 16 H 2.125682 2.551551 1.074441 3.052902 1.803341 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 -1.124833 -1.055194 0.263336 2 1 0 -1.575642 -1.923218 -0.184586 3 1 0 -0.982494 -1.136228 1.325098 4 6 0 -1.369526 0.193824 -0.287240 5 6 0 -0.778675 1.331926 0.248318 6 1 0 -0.637734 1.387992 1.312556 7 1 0 -0.964796 2.284285 -0.216105 8 1 0 -1.705904 0.231906 -1.306199 9 1 0 1.574928 1.917863 0.220502 10 6 0 1.130422 1.058432 -0.249587 11 6 0 1.364893 -0.200665 0.288424 12 1 0 1.019210 1.153879 -1.314679 13 6 0 0.779396 -1.329400 -0.264731 14 1 0 1.674660 -0.253872 1.314495 15 1 0 0.962693 -2.289135 0.185154 16 1 0 0.625018 -1.367007 -1.327358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5774138 4.1638542 2.5242102 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 233.1276206402 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) = -231.618368400 A.U. after 13 cycles Convg = 0.9158D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000888839 0.001510888 0.000484744 2 1 -0.000083669 0.000199342 0.000052445 3 1 0.000188852 0.000894377 0.000291232 4 6 -0.000670192 0.005257194 0.000105849 5 6 -0.001064767 0.000380791 0.000686566 6 1 -0.000378684 0.000371539 -0.000050042 7 1 -0.000096991 0.000423802 -0.000012106 8 1 -0.001396561 0.002671563 0.000204590 9 1 0.000033665 -0.000390755 -0.000080549 10 6 0.000935144 0.000472273 0.000190019 11 6 0.000422658 -0.005150411 -0.000405771 12 1 0.000298123 -0.000244093 -0.000292594 13 6 0.000794528 -0.001549397 -0.000501052 14 1 0.001595669 -0.003673824 -0.000919536 15 1 0.000125010 -0.000193411 -0.000008868 16 1 0.000186053 -0.000979878 0.000255073 ------------------------------------------------------------------- Cartesian Forces: Max 0.005257194 RMS 0.001395017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001715311 RMS 0.000545625 Search for a saddle point. Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.07803 0.00558 0.00770 0.01082 0.01359 Eigenvalues --- 0.01409 0.01585 0.01985 0.01995 0.02147 Eigenvalues --- 0.02297 0.02367 0.02724 0.03080 0.03983 Eigenvalues --- 0.04885 0.05902 0.07789 0.08364 0.09299 Eigenvalues --- 0.10567 0.10663 0.10750 0.11011 0.11384 Eigenvalues --- 0.13113 0.14929 0.15661 0.28046 0.29683 Eigenvalues --- 0.34213 0.35042 0.35620 0.36863 0.38069 Eigenvalues --- 0.38174 0.38564 0.39184 0.39370 0.41613 Eigenvalues --- 0.43320 0.502071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00135 -0.00783 -0.14572 0.04748 0.45235 R6 R7 R8 R9 R10 1 -0.06412 0.11994 0.12995 0.06186 0.15450 R11 R12 R13 R14 R15 1 0.00545 -0.04980 -0.01047 0.10245 0.04192 R16 R17 R18 R19 R20 1 -0.02221 0.06118 0.00887 0.00566 -0.08645 R21 R22 R23 R24 R25 1 -0.34604 -0.04360 -0.20727 0.00632 -0.20318 R26 R27 R28 R29 R30 1 0.10816 -0.07899 -0.02222 -0.06475 0.00629 R31 R32 R33 R34 R35 1 0.15519 0.01045 -0.14499 0.00667 0.00199 R36 A1 A2 A3 A4 1 -0.00750 0.04646 0.02485 0.03588 -0.02695 A5 A6 A7 A8 A9 1 0.06785 -0.03255 -0.10322 -0.03166 -0.01941 A10 A11 A12 A13 A14 1 -0.03034 -0.02167 -0.09817 -0.02971 -0.03153 A15 A16 A17 A18 D1 1 0.06757 0.02593 0.03584 0.04526 0.18760 D2 D3 D4 D5 D6 1 0.20494 -0.02923 -0.01189 -0.04988 0.23549 D7 D8 D9 D10 D11 1 -0.08882 0.19655 0.22680 0.19391 -0.05508 D12 D13 D14 D15 D16 1 -0.08797 0.19594 -0.02077 0.20685 -0.00986 RFO step: Lambda0=1.984444831D-06 Lambda=-1.52623038D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.02020041 RMS(Int)= 0.00023857 Iteration 2 RMS(Cart)= 0.00027160 RMS(Int)= 0.00007401 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 -0.00017 0.00000 0.00044 0.00043 2.03338 R2 2.03017 -0.00007 0.00000 -0.00006 -0.00007 2.03010 R3 2.62056 -0.00063 0.00000 0.00451 0.00448 2.62504 R4 4.97453 0.00067 0.00000 0.04326 0.04338 5.01791 R5 3.77005 0.00030 0.00000 0.01782 0.01770 3.78776 R6 5.85029 0.00129 0.00000 0.11606 0.11597 5.96626 R7 4.58487 0.00046 0.00000 0.02847 0.02850 4.61337 R8 4.59217 0.00046 0.00000 0.02303 0.02305 4.61522 R9 5.16148 0.00040 0.00000 0.04981 0.04983 5.21131 R10 2.62611 -0.00065 0.00000 0.00042 0.00043 2.62654 R11 2.02904 -0.00013 0.00000 0.00258 0.00260 2.03164 R12 4.99928 0.00051 0.00000 0.02969 0.02976 5.02904 R13 5.33293 0.00151 0.00000 0.06313 0.06333 5.39627 R14 5.23812 0.00012 0.00000 0.00567 0.00555 5.24367 R15 4.97776 0.00071 0.00000 0.04129 0.04139 5.01915 R16 6.55521 0.00172 0.00000 0.12434 0.12414 6.67935 R17 5.17393 0.00042 0.00000 0.04173 0.04168 5.21561 R18 2.03144 -0.00011 0.00000 -0.00089 -0.00087 2.03057 R19 2.03294 -0.00011 0.00000 0.00069 0.00068 2.03362 R20 4.58372 0.00046 0.00000 0.02603 0.02605 4.60977 R21 3.76400 0.00012 0.00000 0.02231 0.02232 3.78632 R22 4.98018 0.00057 0.00000 0.04229 0.04239 5.02257 R23 4.51445 -0.00049 0.00000 0.00007 0.00004 4.51449 R24 5.87651 0.00109 0.00000 0.10407 0.10397 5.98048 R25 4.50187 -0.00046 0.00000 0.00787 0.00785 4.50972 R26 5.20385 0.00025 0.00000 0.02769 0.02767 5.23152 R27 4.58771 0.00051 0.00000 0.02337 0.02339 4.61109 R28 6.58963 0.00167 0.00000 0.10164 0.10165 6.69128 R29 5.88523 0.00128 0.00000 0.09344 0.09340 5.97863 R30 2.03283 -0.00010 0.00000 0.00075 0.00073 2.03357 R31 2.62513 -0.00069 0.00000 0.00107 0.00111 2.62624 R32 2.03170 -0.00015 0.00000 -0.00097 -0.00092 2.03078 R33 2.62041 -0.00072 0.00000 0.00467 0.00466 2.62507 R34 2.02792 -0.00015 0.00000 0.00317 0.00343 2.03136 R35 2.03274 -0.00013 0.00000 0.00056 0.00054 2.03328 R36 2.03040 -0.00016 0.00000 -0.00013 -0.00012 2.03028 A1 1.98904 -0.00003 0.00000 -0.00349 -0.00353 1.98551 A2 2.08000 -0.00009 0.00000 -0.00133 -0.00135 2.07865 A3 2.07568 -0.00003 0.00000 -0.00336 -0.00340 2.07228 A4 2.10552 -0.00015 0.00000 -0.00415 -0.00421 2.10131 A5 2.05331 0.00002 0.00000 0.00774 0.00772 2.06102 A6 2.05995 0.00000 0.00000 0.00270 0.00264 2.06259 A7 2.07143 -0.00008 0.00000 0.00140 0.00139 2.07282 A8 2.07725 -0.00015 0.00000 -0.00011 -0.00011 2.07714 A9 1.98657 -0.00001 0.00000 -0.00162 -0.00163 1.98494 A10 2.07732 -0.00012 0.00000 -0.00012 -0.00014 2.07718 A11 1.98748 0.00000 0.00000 -0.00229 -0.00232 1.98516 A12 2.07328 -0.00013 0.00000 0.00012 0.00012 2.07340 A13 2.10833 -0.00016 0.00000 -0.00584 -0.00595 2.10238 A14 2.05327 0.00001 0.00000 0.00705 0.00698 2.06025 A15 2.05211 0.00003 0.00000 0.00849 0.00840 2.06051 A16 2.07999 -0.00006 0.00000 -0.00144 -0.00148 2.07851 A17 2.07566 -0.00010 0.00000 -0.00324 -0.00328 2.07238 A18 1.98984 -0.00002 0.00000 -0.00404 -0.00411 1.98573 D1 -3.11598 0.00039 0.00000 0.00529 0.00529 -3.11069 D2 -0.35957 0.00002 0.00000 0.02397 0.02401 -0.33556 D3 0.59904 0.00070 0.00000 0.02181 0.02176 0.62080 D4 -2.92773 0.00032 0.00000 0.04049 0.04048 -2.88725 D5 -0.62117 -0.00068 0.00000 -0.00849 -0.00852 -0.62970 D6 3.11214 -0.00023 0.00000 -0.00735 -0.00737 3.10477 D7 2.90703 -0.00031 0.00000 -0.02832 -0.02834 2.87868 D8 0.35715 0.00014 0.00000 -0.02718 -0.02718 0.32996 D9 3.10902 -0.00019 0.00000 -0.00541 -0.00536 3.10366 D10 0.36861 0.00012 0.00000 -0.03417 -0.03426 0.33435 D11 -0.61884 -0.00065 0.00000 -0.01036 -0.01040 -0.62923 D12 2.92394 -0.00034 0.00000 -0.03911 -0.03930 2.88464 D13 -3.11978 0.00037 0.00000 0.00762 0.00757 -3.11220 D14 0.59355 0.00071 0.00000 0.02540 0.02534 0.61890 D15 -0.37911 0.00006 0.00000 0.03604 0.03616 -0.34295 D16 -2.94897 0.00040 0.00000 0.05382 0.05393 -2.89504 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.112389 0.001800 NO RMS Displacement 0.020306 0.001200 NO Predicted change in Energy=-7.864096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225253 -0.064281 0.095168 2 1 0 -0.236293 0.187146 1.141340 3 1 0 0.757347 -0.066724 -0.339087 4 6 0 -1.305273 0.300406 -0.698682 5 6 0 -1.335947 -0.042788 -2.045198 6 1 0 -0.416689 -0.036153 -2.601558 7 1 0 -2.198907 0.221069 -2.631521 8 1 0 -2.235837 0.531347 -0.212316 9 1 0 -1.529008 -2.278242 -3.002318 10 6 0 -1.552981 -2.032587 -1.954890 11 6 0 -0.477248 -2.394482 -1.152878 12 1 0 -2.540484 -2.040764 -1.531065 13 6 0 -0.456379 -2.052879 0.193430 14 1 0 0.458648 -2.616662 -1.632716 15 1 0 0.399753 -2.320293 0.787760 16 1 0 -1.380835 -2.053215 0.740852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076018 0.000000 3 H 1.074284 1.800954 0.000000 4 C 1.389114 2.131015 2.125675 0.000000 5 C 2.411487 3.378777 2.700606 1.389903 0.000000 6 H 2.703659 3.753890 2.549132 2.126921 1.074531 7 H 3.378101 4.252938 3.752001 2.130902 1.076147 8 H 2.119379 2.439064 3.054982 1.075098 2.121059 9 H 4.024403 4.991909 4.148618 3.465000 2.439387 10 C 3.136849 4.030821 3.437012 2.661255 2.003637 11 C 2.655364 3.462124 2.757706 2.855581 2.657831 12 H 3.451291 4.173083 4.024094 2.774831 2.388964 13 C 2.004394 2.442270 2.387785 2.656019 3.134576 14 H 3.157207 4.004956 2.874871 3.534562 3.164735 15 H 2.441292 2.610905 2.544844 3.461891 4.028069 16 H 2.389170 2.547466 3.111951 2.759982 3.435973 6 7 8 9 10 6 H 0.000000 7 H 1.800933 0.000000 8 H 3.056115 2.439301 0.000000 9 H 2.534724 2.613965 4.022129 0.000000 10 C 2.386438 2.440085 3.174369 1.076117 0.000000 11 C 2.768404 3.462889 3.540872 2.130760 1.389745 12 H 3.110455 2.538419 2.906487 1.801130 1.074643 13 C 3.446842 4.023381 3.163752 3.378481 2.412100 14 H 2.892041 4.014092 4.380383 2.437440 2.119338 15 H 4.167896 4.990294 4.009781 4.252832 3.379064 16 H 4.021172 4.149037 2.884358 3.752855 2.701312 11 12 13 14 15 11 C 0.000000 12 H 2.127224 0.000000 13 C 1.389127 2.705092 0.000000 14 H 1.074947 3.055615 2.118947 0.000000 15 H 2.130895 3.755007 1.075965 2.439264 0.000000 16 H 2.125828 2.550793 1.074379 3.055323 1.801118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988723 -1.188208 0.260766 2 1 0 -1.329554 -2.105149 -0.187418 3 1 0 -0.840303 -1.254464 1.322683 4 6 0 -1.400112 0.022608 -0.281747 5 6 0 -0.946991 1.222905 0.252855 6 1 0 -0.803961 1.294398 1.315422 7 1 0 -1.252593 2.147052 -0.206114 8 1 0 -1.773549 0.024742 -1.289902 9 1 0 1.328026 2.102030 0.207636 10 6 0 0.991375 1.189767 -0.253307 11 6 0 1.398818 -0.026250 0.282121 12 1 0 0.853833 1.267253 -1.316291 13 6 0 0.946209 -1.221897 -0.261246 14 1 0 1.763604 -0.036398 1.293229 15 1 0 1.253887 -2.150108 0.187595 16 1 0 0.797144 -1.282900 -1.323484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5867247 4.0947273 2.4969100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3982984438 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) = -231.619159976 A.U. after 14 cycles Convg = 0.2131D-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 -0.000697918 0.001064883 0.000280011 2 1 -0.000203967 0.000079472 0.000007048 3 1 0.000162768 -0.000036031 0.000132990 4 6 -0.000068357 0.002072981 -0.000188413 5 6 -0.000768370 0.000831659 0.000436550 6 1 -0.000074366 -0.000084990 0.000010985 7 1 0.000030095 0.000252543 0.000135572 8 1 -0.000419938 0.000821777 0.000094523 9 1 0.000097341 -0.000240750 0.000094547 10 6 0.000678527 -0.000566037 -0.000110890 11 6 -0.000097733 -0.001994618 -0.000156764 12 1 0.000135915 0.000141530 -0.000050020 13 6 0.000537379 -0.001096316 -0.000482256 14 1 0.000472437 -0.001190703 -0.000221639 15 1 0.000152239 -0.000047179 -0.000142707 16 1 0.000063948 -0.000008222 0.000160462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072981 RMS 0.000594622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000764199 RMS 0.000306530 Search for a saddle point. Step number 14 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.07792 0.00566 0.00740 0.01074 0.01358 Eigenvalues --- 0.01408 0.01586 0.01984 0.01996 0.02145 Eigenvalues --- 0.02302 0.02368 0.02717 0.03074 0.03979 Eigenvalues --- 0.04869 0.05802 0.07729 0.08299 0.09206 Eigenvalues --- 0.10529 0.10615 0.10703 0.10953 0.11360 Eigenvalues --- 0.13099 0.14891 0.15616 0.27995 0.29542 Eigenvalues --- 0.34087 0.34971 0.35606 0.36845 0.38041 Eigenvalues --- 0.38151 0.38562 0.39151 0.39353 0.41585 Eigenvalues --- 0.43300 0.500721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00184 -0.00781 -0.14564 0.04555 0.45181 R6 R7 R8 R9 R10 1 -0.06665 0.11807 0.12756 0.06054 0.15351 R11 R12 R13 R14 R15 1 0.00521 -0.05167 -0.01280 0.10390 0.04038 R16 R17 R18 R19 R20 1 -0.02674 0.06016 0.00884 0.00563 -0.08818 R21 R22 R23 R24 R25 1 -0.34678 -0.04489 -0.20794 0.00018 -0.20483 R26 R27 R28 R29 R30 1 0.10918 -0.07976 -0.02631 -0.06788 0.00655 R31 R32 R33 R34 R35 1 0.15492 0.01015 -0.14536 0.00653 0.00223 R36 A1 A2 A3 A4 1 -0.00747 0.04758 0.02533 0.03714 -0.02696 A5 A6 A7 A8 A9 1 0.06773 -0.03275 -0.10429 -0.03111 -0.01879 A10 A11 A12 A13 A14 1 -0.03042 -0.02159 -0.09923 -0.02946 -0.03066 A15 A16 A17 A18 D1 1 0.06610 0.02648 0.03724 0.04665 0.18543 D2 D3 D4 D5 D6 1 0.20326 -0.03033 -0.01250 -0.04891 0.23591 D7 D8 D9 D10 D11 1 -0.08738 0.19744 0.22750 0.19561 -0.05384 D12 D13 D14 D15 D16 1 -0.08574 0.19382 -0.02234 0.20558 -0.01058 RFO step: Lambda0=6.009263460D-07 Lambda=-3.20802355D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01924193 RMS(Int)= 0.00021328 Iteration 2 RMS(Cart)= 0.00024218 RMS(Int)= 0.00007479 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00014 0.00000 -0.00092 -0.00102 2.03236 R2 2.03010 0.00010 0.00000 0.00134 0.00136 2.03146 R3 2.62504 -0.00052 0.00000 0.00235 0.00247 2.62751 R4 5.01791 0.00042 0.00000 0.03413 0.03409 5.05200 R5 3.78776 -0.00020 0.00000 0.00959 0.00957 3.79733 R6 5.96626 0.00076 0.00000 0.08607 0.08596 6.05221 R7 4.61337 0.00025 0.00000 0.01419 0.01436 4.62773 R8 4.61522 0.00028 0.00000 0.01251 0.01268 4.62790 R9 5.21131 -0.00003 0.00000 0.03358 0.03352 5.24483 R10 2.62654 -0.00048 0.00000 0.00180 0.00188 2.62841 R11 2.03164 -0.00023 0.00000 0.00243 0.00244 2.03408 R12 5.02904 0.00029 0.00000 0.01780 0.01782 5.04686 R13 5.39627 0.00059 0.00000 0.03520 0.03524 5.43151 R14 5.24367 -0.00008 0.00000 -0.00394 -0.00408 5.23959 R15 5.01915 0.00042 0.00000 0.03143 0.03137 5.05052 R16 6.67935 0.00047 0.00000 0.07319 0.07315 6.75251 R17 5.21561 -0.00003 0.00000 0.02630 0.02621 5.24182 R18 2.03057 0.00008 0.00000 0.00025 0.00024 2.03081 R19 2.03362 -0.00030 0.00000 -0.00121 -0.00124 2.03239 R20 4.60977 0.00043 0.00000 0.02438 0.02445 4.63422 R21 3.78632 0.00031 0.00000 0.01493 0.01500 3.80132 R22 5.02257 0.00030 0.00000 0.02609 0.02610 5.04868 R23 4.51449 -0.00027 0.00000 -0.00625 -0.00621 4.50828 R24 5.98048 0.00039 0.00000 0.06176 0.06172 6.04221 R25 4.50972 -0.00025 0.00000 -0.00008 -0.00002 4.50969 R26 5.23152 -0.00003 0.00000 0.01137 0.01128 5.24280 R27 4.61109 0.00045 0.00000 0.02267 0.02272 4.63381 R28 6.69128 0.00048 0.00000 0.05756 0.05760 6.74887 R29 5.97863 0.00076 0.00000 0.06908 0.06902 6.04764 R30 2.03357 -0.00029 0.00000 -0.00120 -0.00124 2.03233 R31 2.62624 -0.00053 0.00000 0.00199 0.00207 2.62831 R32 2.03078 0.00003 0.00000 0.00025 0.00027 2.03105 R33 2.62507 -0.00059 0.00000 0.00236 0.00248 2.62755 R34 2.03136 -0.00028 0.00000 0.00294 0.00307 2.03442 R35 2.03328 -0.00009 0.00000 -0.00063 -0.00074 2.03254 R36 2.03028 0.00003 0.00000 0.00117 0.00119 2.03147 A1 1.98551 -0.00001 0.00000 0.00068 0.00065 1.98616 A2 2.07865 -0.00029 0.00000 -0.00674 -0.00666 2.07199 A3 2.07228 0.00039 0.00000 0.00842 0.00842 2.08069 A4 2.10131 0.00027 0.00000 0.00615 0.00611 2.10741 A5 2.06102 -0.00036 0.00000 -0.00089 -0.00087 2.06015 A6 2.06259 -0.00001 0.00000 -0.00195 -0.00200 2.06059 A7 2.07282 0.00003 0.00000 0.00254 0.00257 2.07540 A8 2.07714 -0.00012 0.00000 -0.00228 -0.00228 2.07487 A9 1.98494 0.00005 0.00000 -0.00031 -0.00034 1.98460 A10 2.07718 -0.00012 0.00000 -0.00261 -0.00261 2.07458 A11 1.98516 0.00007 0.00000 -0.00073 -0.00077 1.98439 A12 2.07340 0.00002 0.00000 0.00224 0.00228 2.07567 A13 2.10238 0.00026 0.00000 0.00478 0.00468 2.10706 A14 2.06025 -0.00001 0.00000 0.00107 0.00101 2.06126 A15 2.06051 -0.00034 0.00000 -0.00036 -0.00035 2.06016 A16 2.07851 -0.00027 0.00000 -0.00661 -0.00654 2.07196 A17 2.07238 0.00034 0.00000 0.00827 0.00828 2.08066 A18 1.98573 0.00000 0.00000 0.00061 0.00058 1.98631 D1 -3.11069 0.00037 0.00000 0.01387 0.01404 -3.09664 D2 -0.33556 0.00005 0.00000 0.02345 0.02352 -0.31204 D3 0.62080 0.00020 0.00000 0.00935 0.00945 0.63025 D4 -2.88725 -0.00012 0.00000 0.01893 0.01893 -2.86832 D5 -0.62970 -0.00035 0.00000 -0.00246 -0.00254 -0.63223 D6 3.10477 -0.00031 0.00000 -0.00225 -0.00234 3.10243 D7 2.87868 0.00005 0.00000 -0.01226 -0.01225 2.86644 D8 0.32996 0.00009 0.00000 -0.01206 -0.01206 0.31791 D9 3.10366 -0.00028 0.00000 -0.00148 -0.00156 3.10210 D10 0.33435 0.00007 0.00000 -0.01772 -0.01777 0.31658 D11 -0.62923 -0.00033 0.00000 -0.00370 -0.00380 -0.63303 D12 2.88464 0.00003 0.00000 -0.01994 -0.02001 2.86464 D13 -3.11220 0.00036 0.00000 0.01642 0.01658 -3.09562 D14 0.61890 0.00021 0.00000 0.01207 0.01216 0.63106 D15 -0.34295 0.00007 0.00000 0.03296 0.03306 -0.30989 D16 -2.89504 -0.00007 0.00000 0.02861 0.02865 -2.86639 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.074460 0.001800 NO RMS Displacement 0.019390 0.001200 NO Predicted change in Energy=-1.671164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237043 -0.059608 0.104545 2 1 0 -0.267737 0.188838 1.150485 3 1 0 0.754394 -0.065681 -0.310957 4 6 0 -1.308393 0.309082 -0.701396 5 6 0 -1.337316 -0.037314 -2.048157 6 1 0 -0.417683 -0.038483 -2.604185 7 1 0 -2.197334 0.231557 -2.635321 8 1 0 -2.239655 0.558048 -0.222456 9 1 0 -1.533480 -2.287859 -3.002344 10 6 0 -1.553277 -2.035189 -1.957173 11 6 0 -0.477555 -2.404527 -1.156639 12 1 0 -2.540485 -2.031724 -1.532231 13 6 0 -0.441188 -2.056880 0.189149 14 1 0 0.451142 -2.656065 -1.639603 15 1 0 0.425719 -2.321810 0.768066 16 1 0 -1.355494 -2.051488 0.754537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075480 0.000000 3 H 1.075001 1.801484 0.000000 4 C 1.390419 2.127648 2.132600 0.000000 5 C 2.417690 3.380303 2.719176 1.390895 0.000000 6 H 2.714829 3.764532 2.575538 2.129499 1.074659 7 H 3.381477 4.249411 3.768782 2.129857 1.075493 8 H 2.121057 2.430996 3.059608 1.076391 2.121758 9 H 4.037154 4.998211 4.173249 3.476942 2.452326 10 C 3.144213 4.031928 3.451715 2.670683 2.011572 11 C 2.673402 3.477411 2.775442 2.874232 2.671645 12 H 3.445885 4.158514 4.026545 2.772671 2.385679 13 C 2.009460 2.448979 2.375795 2.672618 3.144396 14 H 3.202693 4.049055 2.927004 3.573274 3.197397 15 H 2.448892 2.632580 2.522387 3.476788 4.032161 16 H 2.375080 2.521715 3.087124 2.773851 3.451422 6 7 8 9 10 6 H 0.000000 7 H 1.800291 0.000000 8 H 3.057460 2.435222 0.000000 9 H 2.542287 2.631134 4.040501 0.000000 10 C 2.386426 2.452108 3.194564 1.075461 0.000000 11 C 2.774371 3.477510 3.571350 2.129604 1.390842 12 H 3.102963 2.541063 2.917692 1.800249 1.074787 13 C 3.446330 4.037155 3.200273 3.381136 2.417418 14 H 2.921816 4.042801 4.424841 2.435438 2.122270 15 H 4.158964 4.998313 4.047089 4.249188 3.380162 16 H 4.026498 4.172784 2.923343 3.768515 2.718962 11 12 13 14 15 11 C 0.000000 12 H 2.129725 0.000000 13 C 1.390441 2.714927 0.000000 14 H 1.076570 3.057966 2.121228 0.000000 15 H 2.127730 3.764821 1.075574 2.430893 0.000000 16 H 2.132606 2.575636 1.075010 3.059632 1.801659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971488 1.209790 -0.253341 2 1 0 -1.297946 2.123708 0.210163 3 1 0 -0.811303 1.293955 -1.313003 4 6 0 -1.410753 -0.000029 0.272634 5 6 0 -0.972725 -1.207890 -0.260087 6 1 0 -0.816031 -1.281568 -1.320705 7 1 0 -1.302927 -2.125666 0.193057 8 1 0 -1.808426 -0.002276 1.272869 9 1 0 1.299713 -2.127369 -0.193111 10 6 0 0.970492 -1.209183 0.259841 11 6 0 1.411341 -0.002168 -0.272332 12 1 0 0.812722 -1.282999 1.320420 13 6 0 0.973075 1.208224 0.253216 14 1 0 1.811533 -0.004651 -1.271753 15 1 0 1.300841 2.121784 -0.210288 16 1 0 0.812179 1.292626 1.312761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5794638 4.0568331 2.4742913 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 231.8510603492 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) = -231.619259882 A.U. after 13 cycles Convg = 0.6959D-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 0.000400293 0.000546917 -0.001630652 2 1 0.000283239 0.000089798 0.000457337 3 1 -0.000744145 0.000966482 -0.000164689 4 6 0.000217499 0.000177705 -0.000216826 5 6 0.001167250 0.000328139 0.001089874 6 1 -0.000140218 0.000090263 0.000279949 7 1 -0.000410429 0.000026583 -0.000187908 8 1 0.000296633 -0.000085767 -0.000157228 9 1 0.000063767 -0.000026344 -0.000483054 10 6 0.000071972 -0.000413593 0.001462651 11 6 -0.000151159 -0.000140925 0.000109964 12 1 0.000412092 -0.000120124 0.000031309 13 6 -0.001474701 -0.000539876 -0.000526793 14 1 -0.000432657 0.000207884 0.000162457 15 1 0.000126426 -0.000130076 0.000476522 16 1 0.000314137 -0.000977066 -0.000702913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630652 RMS 0.000572768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002083053 RMS 0.000619009 Search for a saddle point. Step number 15 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.07806 -0.00245 0.00609 0.01137 0.01374 Eigenvalues --- 0.01412 0.01587 0.01984 0.02027 0.02160 Eigenvalues --- 0.02368 0.02404 0.02726 0.03067 0.04027 Eigenvalues --- 0.04869 0.06391 0.07705 0.08487 0.09139 Eigenvalues --- 0.10511 0.10614 0.10712 0.10939 0.11347 Eigenvalues --- 0.13096 0.14852 0.15574 0.27925 0.29433 Eigenvalues --- 0.33937 0.34921 0.35616 0.36829 0.38042 Eigenvalues --- 0.38149 0.38532 0.39113 0.39346 0.41575 Eigenvalues --- 0.43295 0.498861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00317 -0.00834 -0.14566 0.05719 0.45882 R6 R7 R8 R9 R10 1 -0.03821 0.12052 0.12860 0.07421 0.15215 R11 R12 R13 R14 R15 1 0.00551 -0.04526 0.00099 0.10389 0.05146 R16 R17 R18 R19 R20 1 0.00006 0.07132 0.00857 0.00618 -0.08176 R21 R22 R23 R24 R25 1 -0.33990 -0.03494 -0.20793 0.02082 -0.20313 R26 R27 R28 R29 R30 1 0.11485 -0.07359 -0.00525 -0.04649 0.00732 R31 R32 R33 R34 R35 1 0.15424 0.00963 -0.14558 0.00712 0.00335 R36 A1 A2 A3 A4 1 -0.00801 0.04702 0.02482 0.03526 -0.02743 A5 A6 A7 A8 A9 1 0.06970 -0.03253 -0.10419 -0.03088 -0.01847 A10 A11 A12 A13 A14 1 -0.03051 -0.02173 -0.09944 -0.03022 -0.02878 A15 A16 A17 A18 D1 1 0.06747 0.02597 0.03551 0.04604 0.18443 D2 D3 D4 D5 D6 1 0.20877 -0.02766 -0.00332 -0.04762 0.23586 D7 D8 D9 D10 D11 1 -0.09228 0.19120 0.22800 0.18770 -0.05292 D12 D13 D14 D15 D16 1 -0.09323 0.19362 -0.01898 0.21484 0.00223 RFO step: Lambda0=1.485720908D-05 Lambda=-3.10612901D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.144 Iteration 1 RMS(Cart)= 0.03158465 RMS(Int)= 0.00059830 Iteration 2 RMS(Cart)= 0.00061171 RMS(Int)= 0.00014878 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00014878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03236 0.00034 0.00000 0.00434 0.00419 2.03655 R2 2.03146 -0.00073 0.00000 -0.00453 -0.00459 2.02687 R3 2.62751 -0.00083 0.00000 0.00030 0.00035 2.62786 R4 5.05200 -0.00030 0.00000 0.04039 0.04014 5.09214 R5 3.79733 0.00208 0.00000 0.06253 0.06216 3.85949 R6 6.05221 -0.00122 0.00000 0.08040 0.08041 6.13262 R7 4.62773 0.00023 0.00000 0.05016 0.05043 4.67816 R8 4.62790 0.00020 0.00000 0.04156 0.04181 4.66972 R9 5.24483 0.00037 0.00000 0.06280 0.06300 5.30783 R10 2.62841 -0.00128 0.00000 -0.00857 -0.00855 2.61986 R11 2.03408 0.00011 0.00000 -0.00092 -0.00098 2.03310 R12 5.04686 -0.00003 0.00000 0.04005 0.04013 5.08699 R13 5.43151 0.00062 0.00000 0.05985 0.06001 5.49152 R14 5.23959 0.00006 0.00000 0.01037 0.01023 5.24982 R15 5.05052 -0.00027 0.00000 0.03516 0.03487 5.08539 R16 6.75251 0.00033 0.00000 0.10828 0.10801 6.86052 R17 5.24182 0.00040 0.00000 0.04902 0.04913 5.29094 R18 2.03081 -0.00036 0.00000 -0.00319 -0.00315 2.02766 R19 2.03239 0.00050 0.00000 0.00446 0.00441 2.03680 R20 4.63422 -0.00008 0.00000 0.03708 0.03712 4.67135 R21 3.80132 0.00026 0.00000 0.05797 0.05798 3.85930 R22 5.04868 -0.00006 0.00000 0.05325 0.05344 5.10212 R23 4.50828 0.00015 0.00000 0.03218 0.03218 4.54045 R24 6.04221 -0.00006 0.00000 0.10574 0.10569 6.14790 R25 4.50969 0.00015 0.00000 0.04267 0.04265 4.55234 R26 5.24280 0.00006 0.00000 0.03688 0.03678 5.27958 R27 4.63381 -0.00011 0.00000 0.03197 0.03205 4.66587 R28 6.74887 0.00038 0.00000 0.08044 0.08055 6.82943 R29 6.04764 -0.00119 0.00000 0.04834 0.04830 6.09594 R30 2.03233 0.00052 0.00000 0.00476 0.00474 2.03706 R31 2.62831 -0.00118 0.00000 -0.00699 -0.00691 2.62140 R32 2.03105 -0.00046 0.00000 -0.00392 -0.00388 2.02717 R33 2.62755 -0.00078 0.00000 0.00134 0.00140 2.62895 R34 2.03442 0.00005 0.00000 0.00014 0.00037 2.03479 R35 2.03254 0.00026 0.00000 0.00387 0.00371 2.03626 R36 2.03147 -0.00076 0.00000 -0.00431 -0.00434 2.02713 A1 1.98616 0.00023 0.00000 -0.00383 -0.00388 1.98228 A2 2.07199 0.00086 0.00000 0.01607 0.01617 2.08816 A3 2.08069 -0.00138 0.00000 -0.02539 -0.02549 2.05520 A4 2.10741 -0.00115 0.00000 -0.01910 -0.01946 2.08795 A5 2.06015 0.00109 0.00000 0.01882 0.01881 2.07896 A6 2.06059 0.00009 0.00000 0.00993 0.00990 2.07049 A7 2.07540 -0.00018 0.00000 -0.00038 -0.00046 2.07494 A8 2.07487 0.00002 0.00000 0.00910 0.00905 2.08392 A9 1.98460 0.00017 0.00000 0.00261 0.00250 1.98709 A10 2.07458 0.00008 0.00000 0.00990 0.00985 2.08442 A11 1.98439 0.00017 0.00000 0.00190 0.00181 1.98620 A12 2.07567 -0.00025 0.00000 -0.00264 -0.00267 2.07300 A13 2.10706 -0.00114 0.00000 -0.02089 -0.02118 2.08588 A14 2.06126 0.00006 0.00000 0.01297 0.01277 2.07403 A15 2.06016 0.00112 0.00000 0.02127 0.02104 2.08120 A16 2.07196 0.00087 0.00000 0.01546 0.01553 2.08749 A17 2.08066 -0.00138 0.00000 -0.02461 -0.02473 2.05593 A18 1.98631 0.00021 0.00000 -0.00570 -0.00580 1.98051 D1 -3.09664 -0.00010 0.00000 -0.01643 -0.01622 -3.11286 D2 -0.31204 0.00006 0.00000 0.01597 0.01612 -0.29591 D3 0.63025 0.00036 0.00000 0.00891 0.00876 0.63901 D4 -2.86832 0.00052 0.00000 0.04131 0.04110 -2.82723 D5 -0.63223 0.00025 0.00000 0.01927 0.01911 -0.61312 D6 3.10243 0.00019 0.00000 -0.00204 -0.00222 3.10021 D7 2.86644 -0.00010 0.00000 -0.01490 -0.01488 2.85155 D8 0.31791 -0.00016 0.00000 -0.03622 -0.03621 0.28170 D9 3.10210 0.00019 0.00000 -0.00047 -0.00052 3.10158 D10 0.31658 -0.00018 0.00000 -0.04683 -0.04688 0.26970 D11 -0.63303 0.00025 0.00000 0.01670 0.01660 -0.61643 D12 2.86464 -0.00012 0.00000 -0.02966 -0.02976 2.83488 D13 -3.09562 -0.00013 0.00000 -0.01565 -0.01553 -3.11115 D14 0.63106 0.00035 0.00000 0.01343 0.01323 0.64429 D15 -0.30989 0.00003 0.00000 0.02905 0.02934 -0.28055 D16 -2.86639 0.00051 0.00000 0.05812 0.05810 -2.80829 Item Value Threshold Converged? Maximum Force 0.002083 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.102237 0.001800 NO RMS Displacement 0.031767 0.001200 NO Predicted change in Energy=-5.521855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230085 -0.043057 0.092758 2 1 0 -0.227070 0.196826 1.143414 3 1 0 0.743003 -0.011579 -0.357263 4 6 0 -1.318779 0.320086 -0.692511 5 6 0 -1.337764 -0.018767 -2.036701 6 1 0 -0.415473 -0.015827 -2.585049 7 1 0 -2.200213 0.230632 -2.633098 8 1 0 -2.246207 0.580451 -0.213359 9 1 0 -1.531160 -2.285946 -3.002688 10 6 0 -1.541252 -2.049056 -1.951121 11 6 0 -0.463821 -2.417827 -1.159014 12 1 0 -2.522640 -2.043611 -1.517984 13 6 0 -0.453202 -2.070941 0.188183 14 1 0 0.458690 -2.701434 -1.636466 15 1 0 0.395692 -2.331937 0.798391 16 1 0 -1.385104 -2.097115 0.718830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077698 0.000000 3 H 1.072571 1.799029 0.000000 4 C 1.390602 2.139543 2.115027 0.000000 5 C 2.400446 3.375390 2.673978 1.386373 0.000000 6 H 2.684355 3.739272 2.510999 2.123794 1.072994 7 H 3.374404 4.261043 3.728353 2.133262 1.077826 8 H 2.132421 2.462704 3.050670 1.075871 2.123419 9 H 4.037962 5.005494 4.164474 3.489044 2.471970 10 C 3.149704 4.043168 3.451017 2.691919 2.042255 11 C 2.694643 3.491939 2.808783 2.905985 2.699927 12 H 3.442749 4.168002 4.017568 2.778085 2.402705 13 C 2.042352 2.471107 2.443233 2.691070 3.153408 14 H 3.245242 4.074054 2.992076 3.630432 3.253328 15 H 2.475578 2.627073 2.615381 3.492195 4.048873 16 H 2.438277 2.604511 3.168008 2.799847 3.451772 6 7 8 9 10 6 H 0.000000 7 H 1.802318 0.000000 8 H 3.054841 2.445328 0.000000 9 H 2.563712 2.630095 4.062990 0.000000 10 C 2.408996 2.469069 3.229719 1.077967 0.000000 11 C 2.793836 3.493182 3.613978 2.134418 1.387185 12 H 3.112987 2.553355 2.943496 1.801695 1.072734 13 C 3.451917 4.038430 3.225831 3.374890 2.400198 14 H 2.979338 4.081674 4.484693 2.449224 2.127058 15 H 4.179715 5.008054 4.060205 4.261816 3.375142 16 H 4.023377 4.161519 2.963078 3.729168 2.674945 11 12 13 14 15 11 C 0.000000 12 H 2.123118 0.000000 13 C 1.391180 2.682224 0.000000 14 H 1.076764 3.055339 2.135044 0.000000 15 H 2.139526 3.737029 1.077540 2.463539 0.000000 16 H 2.116109 2.510018 1.072713 3.051589 1.797972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972548 1.211947 -0.264289 2 1 0 -1.274623 2.149262 0.173460 3 1 0 -0.851897 1.254911 -1.329186 4 6 0 -1.422155 0.017934 0.288847 5 6 0 -1.005984 -1.188240 -0.253348 6 1 0 -0.857472 -1.256035 -1.313849 7 1 0 -1.325854 -2.111378 0.201854 8 1 0 -1.827692 0.022592 1.285350 9 1 0 1.273460 -2.143079 -0.198097 10 6 0 0.972621 -1.210935 0.252033 11 6 0 1.425942 -0.015984 -0.287296 12 1 0 0.815407 -1.272598 1.311391 13 6 0 1.000567 1.189078 0.262489 14 1 0 1.853755 -0.021439 -1.275408 15 1 0 1.329335 2.118296 -0.172893 16 1 0 0.874925 1.236667 1.326756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180066 3.9556601 2.4544585 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 231.1688616168 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) = -231.618606482 A.U. after 12 cycles Convg = 0.3895D-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 -0.002884658 -0.001416287 0.004048100 2 1 -0.000937831 0.000282756 -0.001377245 3 1 0.001862426 -0.003900214 0.000110073 4 6 0.000771754 -0.000172385 -0.000810364 5 6 -0.003076939 0.000945125 -0.001579080 6 1 0.000654605 -0.000997102 -0.000414882 7 1 0.001117211 0.000077859 0.000986215 8 1 0.000198585 -0.001933561 0.000492041 9 1 0.000233344 -0.000113366 0.001552015 10 6 0.000859353 -0.001593911 -0.003549393 11 6 -0.001262200 0.000149156 -0.000095614 12 1 -0.000922302 0.000952119 0.000282529 13 6 0.004852753 0.001080938 -0.000246417 14 1 -0.000171363 0.002940116 0.000644872 15 1 -0.000382842 -0.000203083 -0.001496642 16 1 -0.000911896 0.003901840 0.001453795 ------------------------------------------------------------------- Cartesian Forces: Max 0.004852753 RMS 0.001747146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005984558 RMS 0.001844784 Search for a saddle point. Step number 16 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.08048 -0.01069 0.00613 0.01135 0.01376 Eigenvalues --- 0.01412 0.01587 0.01984 0.02030 0.02160 Eigenvalues --- 0.02368 0.02434 0.02779 0.03072 0.04039 Eigenvalues --- 0.04869 0.07340 0.07774 0.09179 0.10048 Eigenvalues --- 0.10502 0.10578 0.10834 0.11329 0.11396 Eigenvalues --- 0.13102 0.14896 0.15605 0.28217 0.29371 Eigenvalues --- 0.34053 0.34851 0.35645 0.36904 0.38082 Eigenvalues --- 0.38303 0.38626 0.39117 0.39380 0.41554 Eigenvalues --- 0.43274 0.501871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00161 -0.00853 -0.14317 0.01615 0.42062 R6 R7 R8 R9 R10 1 -0.11784 0.09047 0.10271 0.02806 0.14929 R11 R12 R13 R14 R15 1 0.00520 -0.07011 -0.03813 0.09945 0.01500 R16 R17 R18 R19 R20 1 -0.07730 0.03636 0.00848 0.00615 -0.11067 R21 R22 R23 R24 R25 1 -0.36513 -0.07044 -0.21596 -0.05725 -0.22022 R26 R27 R28 R29 R30 1 0.08988 -0.09836 -0.06163 -0.10391 0.00758 R31 R32 R33 R34 R35 1 0.15137 0.00906 -0.14408 0.00559 0.00141 R36 A1 A2 A3 A4 1 -0.00828 0.04955 0.02628 0.03657 -0.02987 A5 A6 A7 A8 A9 1 0.06742 -0.03404 -0.10258 -0.02948 -0.01633 A10 A11 A12 A13 A14 1 -0.02938 -0.01938 -0.09753 -0.03031 -0.03276 A15 A16 A17 A18 D1 1 0.06295 0.02810 0.03689 0.04988 0.18299 D2 D3 D4 D5 D6 1 0.18879 -0.02939 -0.02359 -0.05376 0.23307 D7 D8 D9 D10 D11 1 -0.07833 0.20851 0.22468 0.21382 -0.05639 D12 D13 D14 D15 D16 1 -0.06725 0.19080 -0.02482 0.18458 -0.03104 RFO step: Lambda0=1.995654242D-04 Lambda=-1.09360980D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.049 Iteration 1 RMS(Cart)= 0.03678212 RMS(Int)= 0.00087185 Iteration 2 RMS(Cart)= 0.00094335 RMS(Int)= 0.00021904 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00021904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03655 -0.00120 0.00000 -0.00327 -0.00353 2.03302 R2 2.02687 0.00211 0.00000 0.00544 0.00542 2.03229 R3 2.62786 0.00063 0.00000 -0.00047 -0.00017 2.62768 R4 5.09214 0.00115 0.00000 0.06292 0.06249 5.15462 R5 3.85949 -0.00598 0.00000 0.03962 0.03956 3.89905 R6 6.13262 0.00288 0.00000 0.13907 0.13877 6.27139 R7 4.67816 -0.00030 0.00000 0.04490 0.04541 4.72357 R8 4.66972 -0.00014 0.00000 0.03733 0.03777 4.70748 R9 5.30783 -0.00196 0.00000 0.05818 0.05822 5.36605 R10 2.61986 0.00169 0.00000 0.01240 0.01265 2.63251 R11 2.03310 -0.00105 0.00000 0.00424 0.00416 2.03726 R12 5.08699 0.00022 0.00000 0.02031 0.02032 5.10731 R13 5.49152 -0.00127 0.00000 0.03397 0.03403 5.52555 R14 5.24982 -0.00063 0.00000 0.00234 0.00195 5.25177 R15 5.08539 0.00110 0.00000 0.05249 0.05202 5.13740 R16 6.86052 -0.00195 0.00000 0.09141 0.09143 6.95195 R17 5.29094 -0.00197 0.00000 0.03384 0.03384 5.32478 R18 2.02766 0.00118 0.00000 0.00260 0.00259 2.03025 R19 2.03680 -0.00195 0.00000 -0.00442 -0.00451 2.03229 R20 4.67135 0.00084 0.00000 0.04603 0.04629 4.71764 R21 3.85930 0.00036 0.00000 0.01928 0.01942 3.87873 R22 5.10212 0.00017 0.00000 0.04158 0.04155 5.14368 R23 4.54045 -0.00033 0.00000 -0.00416 -0.00410 4.53636 R24 6.14790 -0.00069 0.00000 0.09534 0.09527 6.24317 R25 4.55234 -0.00035 0.00000 0.01108 0.01124 4.56358 R26 5.27958 -0.00077 0.00000 0.03949 0.03920 5.31878 R27 4.66587 0.00092 0.00000 0.04121 0.04135 4.70722 R28 6.82943 -0.00178 0.00000 0.05422 0.05448 6.88391 R29 6.09594 0.00313 0.00000 0.09480 0.09463 6.19057 R30 2.03706 -0.00198 0.00000 -0.00450 -0.00466 2.03241 R31 2.62140 0.00141 0.00000 0.01281 0.01302 2.63442 R32 2.02717 0.00131 0.00000 0.00352 0.00359 2.03076 R33 2.62895 0.00033 0.00000 0.00006 0.00033 2.62928 R34 2.03479 -0.00113 0.00000 0.00672 0.00695 2.04174 R35 2.03626 -0.00092 0.00000 -0.00258 -0.00287 2.03338 R36 2.02713 0.00199 0.00000 0.00563 0.00563 2.03276 A1 1.98228 -0.00057 0.00000 0.00381 0.00363 1.98592 A2 2.08816 -0.00278 0.00000 -0.01677 -0.01667 2.07149 A3 2.05520 0.00432 0.00000 0.03096 0.03079 2.08600 A4 2.08795 0.00367 0.00000 0.02425 0.02420 2.11215 A5 2.07896 -0.00391 0.00000 -0.01003 -0.01006 2.06890 A6 2.07049 -0.00013 0.00000 -0.00900 -0.00916 2.06133 A7 2.07494 0.00060 0.00000 0.00188 0.00198 2.07692 A8 2.08392 -0.00027 0.00000 -0.00692 -0.00694 2.07698 A9 1.98709 -0.00012 0.00000 0.00033 0.00023 1.98732 A10 2.08442 -0.00046 0.00000 -0.00927 -0.00925 2.07517 A11 1.98620 -0.00010 0.00000 -0.00152 -0.00168 1.98452 A12 2.07300 0.00076 0.00000 0.00313 0.00316 2.07616 A13 2.08588 0.00358 0.00000 0.02044 0.02010 2.10598 A14 2.07403 -0.00002 0.00000 -0.00236 -0.00253 2.07150 A15 2.08120 -0.00393 0.00000 -0.00933 -0.00937 2.07183 A16 2.08749 -0.00279 0.00000 -0.01757 -0.01742 2.07008 A17 2.05593 0.00417 0.00000 0.03104 0.03090 2.08683 A18 1.98051 -0.00045 0.00000 0.00316 0.00299 1.98351 D1 -3.11286 0.00059 0.00000 0.02776 0.02825 -3.08461 D2 -0.29591 -0.00071 0.00000 0.04401 0.04420 -0.25172 D3 0.63901 -0.00095 0.00000 -0.00517 -0.00509 0.63392 D4 -2.82723 -0.00225 0.00000 0.01108 0.01085 -2.81638 D5 -0.61312 -0.00102 0.00000 -0.00076 -0.00100 -0.61412 D6 3.10021 -0.00138 0.00000 0.00805 0.00780 3.10801 D7 2.85155 0.00098 0.00000 -0.01670 -0.01667 2.83488 D8 0.28170 0.00062 0.00000 -0.00789 -0.00787 0.27382 D9 3.10158 -0.00134 0.00000 0.00781 0.00756 3.10914 D10 0.26970 0.00068 0.00000 -0.02179 -0.02196 0.24774 D11 -0.61643 -0.00098 0.00000 -0.00703 -0.00732 -0.62375 D12 2.83488 0.00104 0.00000 -0.03663 -0.03683 2.79804 D13 -3.11115 0.00057 0.00000 0.03247 0.03298 -3.07817 D14 0.64429 -0.00093 0.00000 0.00234 0.00243 0.64672 D15 -0.28055 -0.00076 0.00000 0.06347 0.06372 -0.21683 D16 -2.80829 -0.00226 0.00000 0.03334 0.03317 -2.77513 Item Value Threshold Converged? Maximum Force 0.005985 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.121766 0.001800 NO RMS Displacement 0.037245 0.001200 NO Predicted change in Energy=-1.008912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246535 -0.028563 0.110822 2 1 0 -0.291506 0.205495 1.159919 3 1 0 0.749886 -0.017753 -0.293657 4 6 0 -1.318724 0.328626 -0.699329 5 6 0 -1.341761 -0.010292 -2.050341 6 1 0 -0.420081 -0.013154 -2.602389 7 1 0 -2.201228 0.254931 -2.639873 8 1 0 -2.248031 0.608603 -0.230036 9 1 0 -1.536200 -2.308827 -3.004946 10 6 0 -1.546711 -2.050610 -1.960954 11 6 0 -0.469364 -2.430762 -1.162043 12 1 0 -2.531358 -2.029627 -1.530990 13 6 0 -0.426769 -2.082645 0.184387 14 1 0 0.440493 -2.761863 -1.641512 15 1 0 0.447246 -2.341642 0.756082 16 1 0 -1.334744 -2.081019 0.761183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075830 0.000000 3 H 1.075441 1.802004 0.000000 4 C 1.390510 2.127708 2.136281 0.000000 5 C 2.422907 3.384578 2.731480 1.393065 0.000000 6 H 2.718799 3.770848 2.588259 2.132137 1.074364 7 H 3.386372 4.252987 3.779968 2.133062 1.075442 8 H 2.127946 2.433611 3.063312 1.078070 2.125528 9 H 4.070731 5.021671 4.222120 3.509889 2.496466 10 C 3.173545 4.050357 3.490951 2.702672 2.052533 11 C 2.727710 3.517526 2.839591 2.923994 2.721916 12 H 3.452567 4.153757 4.042919 2.779118 2.400537 13 C 2.063286 2.491093 2.424216 2.718596 3.182117 14 H 3.318676 4.145968 3.072878 3.678814 3.303743 15 H 2.499606 2.682675 2.567879 3.516703 4.063465 16 H 2.412415 2.544697 3.116960 2.817755 3.491795 6 7 8 9 10 6 H 0.000000 7 H 1.801599 0.000000 8 H 3.058765 2.436102 0.000000 9 H 2.584161 2.673648 4.088794 0.000000 10 C 2.414945 2.490952 3.249515 1.075503 0.000000 11 C 2.814579 3.520835 3.642807 2.132909 1.394077 12 H 3.109911 2.560823 2.955168 1.800232 1.074634 13 C 3.471161 4.073010 3.275906 3.384353 2.420286 14 H 3.036326 4.132368 4.536571 2.443668 2.134690 15 H 4.177731 5.028829 4.115932 4.252114 3.382728 16 H 4.052936 4.215998 3.008435 3.778387 2.730546 11 12 13 14 15 11 C 0.000000 12 H 2.132803 0.000000 13 C 1.391357 2.715626 0.000000 14 H 1.080443 3.062724 2.132460 0.000000 15 H 2.127750 3.768306 1.076019 2.434150 0.000000 16 H 2.137756 2.586230 1.075693 3.063977 1.800955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971139 1.235791 -0.251068 2 1 0 -1.264885 2.153942 0.226553 3 1 0 -0.820335 1.327673 -1.311912 4 6 0 -1.431531 0.033298 0.273878 5 6 0 -1.027537 -1.186423 -0.264358 6 1 0 -0.865828 -1.260158 -1.323920 7 1 0 -1.378926 -2.097328 0.186588 8 1 0 -1.863863 0.034355 1.261462 9 1 0 1.268606 -2.162650 -0.180423 10 6 0 0.956085 -1.233018 0.260963 11 6 0 1.440506 -0.038574 -0.270160 12 1 0 0.774141 -1.296333 1.318188 13 6 0 1.030407 1.186089 0.247425 14 1 0 1.921193 -0.058355 -1.237582 15 1 0 1.378636 2.087803 -0.225296 16 1 0 0.870522 1.288072 1.306269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5724675 3.9027149 2.4107488 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 229.9980912534 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) = -231.618280666 A.U. after 12 cycles Convg = 0.5864D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001468468 -0.000461638 -0.001793327 2 1 0.000313542 0.000113301 0.000080398 3 1 -0.001597737 -0.001538128 -0.000540048 4 6 0.002063611 -0.001569482 -0.001494528 5 6 0.002258594 -0.003297650 0.002864299 6 1 -0.000104411 -0.000605498 0.000366059 7 1 -0.000352493 -0.000230402 -0.000008240 8 1 0.001188171 -0.002871660 -0.000041652 9 1 0.000136098 0.000197965 -0.000425461 10 6 0.000959523 0.001660033 0.002334802 11 6 -0.002163167 0.001673547 0.000890193 12 1 0.000641772 0.000336214 0.000080657 13 6 -0.000369561 -0.000110543 -0.001963986 14 1 -0.002032175 0.005264228 0.001106340 15 1 -0.000131955 -0.000087723 0.000363069 16 1 0.000658654 0.001527436 -0.001818576 ------------------------------------------------------------------- Cartesian Forces: Max 0.005264228 RMS 0.001553697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002349370 RMS 0.000828112 Search for a saddle point. Step number 17 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.08033 -0.00178 0.00613 0.01144 0.01384 Eigenvalues --- 0.01418 0.01592 0.01985 0.02044 0.02164 Eigenvalues --- 0.02370 0.02461 0.02784 0.03108 0.04078 Eigenvalues --- 0.04893 0.07447 0.07801 0.09107 0.10245 Eigenvalues --- 0.10497 0.10617 0.10820 0.11347 0.12296 Eigenvalues --- 0.13120 0.14853 0.15536 0.28160 0.29210 Eigenvalues --- 0.33776 0.34812 0.35696 0.36886 0.38041 Eigenvalues --- 0.38481 0.38628 0.39088 0.39398 0.41560 Eigenvalues --- 0.43280 0.500031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00316 -0.00765 -0.14481 0.05288 0.44775 R6 R7 R8 R9 R10 1 -0.03865 0.11092 0.11722 0.06454 0.15079 R11 R12 R13 R14 R15 1 0.00623 -0.05556 -0.01226 0.10179 0.04688 R16 R17 R18 R19 R20 1 -0.01971 0.05972 0.00945 0.00550 -0.08707 R21 R22 R23 R24 R25 1 -0.34765 -0.04323 -0.21236 -0.00290 -0.20905 R26 R27 R28 R29 R30 1 0.11347 -0.07673 -0.02511 -0.05226 0.00738 R31 R32 R33 R34 R35 1 0.15422 0.00965 -0.14618 0.00786 0.00275 R36 A1 A2 A3 A4 1 -0.00748 0.04751 0.01963 0.04183 -0.02206 A5 A6 A7 A8 A9 1 0.06573 -0.03645 -0.10276 -0.03230 -0.01661 A10 A11 A12 A13 A14 1 -0.03371 -0.02117 -0.09808 -0.02391 -0.03049 A15 A16 A17 A18 D1 1 0.05995 0.02131 0.04240 0.04778 0.18602 D2 D3 D4 D5 D6 1 0.20660 -0.03363 -0.01306 -0.05031 0.23653 D7 D8 D9 D10 D11 1 -0.08832 0.19852 0.22871 0.19664 -0.05579 D12 D13 D14 D15 D16 1 -0.08786 0.19661 -0.02546 0.21443 -0.00763 RFO step: Lambda0=1.722466913D-07 Lambda=-4.02642862D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.232 Iteration 1 RMS(Cart)= 0.02057604 RMS(Int)= 0.00027165 Iteration 2 RMS(Cart)= 0.00021210 RMS(Int)= 0.00010958 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 -0.00003 0.00000 -0.00233 -0.00233 2.03069 R2 2.03229 -0.00086 0.00000 0.00284 0.00283 2.03512 R3 2.62768 -0.00235 0.00000 0.00173 0.00167 2.62935 R4 5.15462 -0.00034 0.00000 -0.05499 -0.05483 5.09980 R5 3.89905 0.00065 0.00000 -0.05595 -0.05606 3.84299 R6 6.27139 -0.00138 0.00000 -0.11894 -0.11901 6.15238 R7 4.72357 0.00014 0.00000 -0.05172 -0.05173 4.67184 R8 4.70748 0.00021 0.00000 -0.04382 -0.04381 4.66367 R9 5.36605 -0.00150 0.00000 -0.05138 -0.05133 5.31472 R10 2.63251 -0.00219 0.00000 0.00444 0.00443 2.63694 R11 2.03726 -0.00052 0.00000 0.00028 0.00022 2.03747 R12 5.10731 -0.00086 0.00000 -0.03004 -0.03000 5.07731 R13 5.52555 0.00036 0.00000 -0.05826 -0.05801 5.46754 R14 5.25177 -0.00067 0.00000 0.00213 0.00201 5.25379 R15 5.13740 -0.00021 0.00000 -0.04410 -0.04402 5.09338 R16 6.95195 -0.00113 0.00000 -0.11484 -0.11521 6.83674 R17 5.32478 -0.00141 0.00000 -0.02592 -0.02599 5.29879 R18 2.03025 -0.00008 0.00000 0.00113 0.00114 2.03139 R19 2.03229 0.00047 0.00000 -0.00247 -0.00247 2.02982 R20 4.71764 -0.00039 0.00000 -0.03687 -0.03685 4.68079 R21 3.87873 -0.00009 0.00000 -0.04476 -0.04479 3.83394 R22 5.14368 -0.00093 0.00000 -0.04712 -0.04698 5.09670 R23 4.53636 0.00018 0.00000 -0.02284 -0.02286 4.51350 R24 6.24317 -0.00202 0.00000 -0.10153 -0.10159 6.14158 R25 4.56358 0.00006 0.00000 -0.03848 -0.03850 4.52509 R26 5.31878 -0.00083 0.00000 -0.03441 -0.03441 5.28438 R27 4.70722 -0.00041 0.00000 -0.02932 -0.02933 4.67789 R28 6.88391 -0.00087 0.00000 -0.07914 -0.07904 6.80487 R29 6.19057 -0.00097 0.00000 -0.07276 -0.07277 6.11779 R30 2.03241 0.00060 0.00000 -0.00277 -0.00278 2.02963 R31 2.63442 -0.00188 0.00000 0.00222 0.00224 2.63667 R32 2.03076 -0.00047 0.00000 0.00183 0.00188 2.03264 R33 2.62928 -0.00234 0.00000 -0.00001 -0.00002 2.62926 R34 2.04174 -0.00070 0.00000 -0.00212 -0.00176 2.03998 R35 2.03338 0.00002 0.00000 -0.00234 -0.00234 2.03104 R36 2.03276 -0.00113 0.00000 0.00287 0.00289 2.03565 A1 1.98592 0.00007 0.00000 0.00132 0.00134 1.98726 A2 2.07149 0.00068 0.00000 -0.01180 -0.01178 2.05971 A3 2.08600 -0.00063 0.00000 0.01001 0.01001 2.09600 A4 2.11215 -0.00051 0.00000 0.00853 0.00834 2.12049 A5 2.06890 -0.00009 0.00000 -0.01087 -0.01093 2.05798 A6 2.06133 0.00032 0.00000 -0.00501 -0.00508 2.05625 A7 2.07692 0.00020 0.00000 -0.00224 -0.00227 2.07465 A8 2.07698 -0.00029 0.00000 -0.00248 -0.00251 2.07448 A9 1.98732 0.00005 0.00000 -0.00148 -0.00151 1.98581 A10 2.07517 -0.00012 0.00000 -0.00344 -0.00347 2.07170 A11 1.98452 0.00009 0.00000 -0.00071 -0.00075 1.98377 A12 2.07616 -0.00002 0.00000 0.00029 0.00029 2.07645 A13 2.10598 -0.00054 0.00000 0.01153 0.01136 2.11734 A14 2.07150 0.00042 0.00000 -0.00822 -0.00851 2.06299 A15 2.07183 -0.00013 0.00000 -0.01389 -0.01415 2.05768 A16 2.07008 0.00082 0.00000 -0.01220 -0.01221 2.05786 A17 2.08683 -0.00082 0.00000 0.01027 0.01029 2.09711 A18 1.98351 0.00012 0.00000 0.00301 0.00300 1.98650 D1 -3.08461 0.00042 0.00000 0.00383 0.00382 -3.08079 D2 -0.25172 -0.00056 0.00000 -0.02417 -0.02417 -0.27588 D3 0.63392 0.00018 0.00000 0.00436 0.00431 0.63823 D4 -2.81638 -0.00081 0.00000 -0.02364 -0.02367 -2.84005 D5 -0.61412 -0.00061 0.00000 -0.01226 -0.01229 -0.62641 D6 3.10801 -0.00054 0.00000 -0.00027 -0.00030 3.10771 D7 2.83488 0.00044 0.00000 0.01664 0.01667 2.85155 D8 0.27382 0.00050 0.00000 0.02863 0.02866 0.30248 D9 3.10914 -0.00054 0.00000 -0.00141 -0.00134 3.10780 D10 0.24774 0.00052 0.00000 0.04369 0.04357 0.29132 D11 -0.62375 -0.00060 0.00000 -0.00866 -0.00867 -0.63241 D12 2.79804 0.00045 0.00000 0.03644 0.03624 2.83429 D13 -3.07817 0.00036 0.00000 0.00150 0.00134 -3.07683 D14 0.64672 0.00010 0.00000 -0.00139 -0.00149 0.64522 D15 -0.21683 -0.00061 0.00000 -0.04272 -0.04256 -0.25939 D16 -2.77513 -0.00088 0.00000 -0.04561 -0.04540 -2.82052 Item Value Threshold Converged? Maximum Force 0.002349 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.104496 0.001800 NO RMS Displacement 0.020562 0.001200 NO Predicted change in Energy=-1.006699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240750 -0.045850 0.111135 2 1 0 -0.297099 0.197951 1.156192 3 1 0 0.761832 -0.048796 -0.282081 4 6 0 -1.308490 0.318221 -0.703330 5 6 0 -1.344247 -0.025184 -2.055348 6 1 0 -0.425838 -0.030412 -2.613961 7 1 0 -2.203785 0.250285 -2.637653 8 1 0 -2.238357 0.585072 -0.227283 9 1 0 -1.530837 -2.304799 -3.006081 10 6 0 -1.552500 -2.041281 -1.965103 11 6 0 -0.479067 -2.416347 -1.156507 12 1 0 -2.542114 -2.027219 -1.543867 13 6 0 -0.431991 -2.068926 0.189943 14 1 0 0.443646 -2.706566 -1.635797 15 1 0 0.448168 -2.333365 0.747213 16 1 0 -1.333958 -2.061885 0.778850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.076939 1.803011 0.000000 4 C 1.391391 2.120188 2.144384 0.000000 5 C 2.431416 3.385306 2.753289 1.395407 0.000000 6 H 2.731418 3.779257 2.616975 2.133339 1.074966 7 H 3.390728 4.246345 3.799085 2.132551 1.074135 8 H 2.122033 2.415025 3.066908 1.078185 2.124539 9 H 4.060075 5.011026 4.214979 3.497476 2.476965 10 C 3.164364 4.041371 3.486931 2.686795 2.028833 11 C 2.698697 3.495174 2.812427 2.893298 2.697056 12 H 3.458487 4.157138 4.052446 2.780184 2.388439 13 C 2.033623 2.467907 2.393521 2.695303 3.170241 14 H 3.255700 4.096356 2.999588 3.617847 3.249984 15 H 2.472232 2.670253 2.525289 3.495831 4.049050 16 H 2.388587 2.514821 3.093612 2.804000 3.490120 6 7 8 9 10 6 H 0.000000 7 H 1.800124 0.000000 8 H 3.059458 2.433755 0.000000 9 H 2.558831 2.667781 4.071076 0.000000 10 C 2.394573 2.475433 3.223065 1.074033 0.000000 11 C 2.796371 3.504193 3.600982 2.130631 1.395264 12 H 3.100156 2.549090 2.941042 1.799389 1.075627 13 C 3.466620 4.063655 3.237397 3.387870 2.429100 14 H 2.979028 4.093357 4.473470 2.436735 2.129706 15 H 4.167130 5.016515 4.084646 4.243170 3.382993 16 H 4.057430 4.216068 2.972646 3.797825 2.752720 11 12 13 14 15 11 C 0.000000 12 H 2.134861 0.000000 13 C 1.391346 2.731384 0.000000 14 H 1.079512 3.063451 2.122888 0.000000 15 H 2.119151 3.779492 1.074783 2.412061 0.000000 16 H 2.145248 2.618370 1.077221 3.066922 1.802963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952245 -1.240672 -0.251153 2 1 0 1.254198 -2.150542 0.234356 3 1 0 0.790144 -1.345306 -1.310668 4 6 0 1.419295 -0.037054 0.267631 5 6 0 1.016055 1.189888 -0.260736 6 1 0 0.855000 1.270847 -1.320481 7 1 0 1.378337 2.093782 0.192577 8 1 0 1.836501 -0.043975 1.261801 9 1 0 -1.260812 2.162706 -0.191081 10 6 0 -0.944383 1.240372 0.259163 11 6 0 -1.423396 0.039597 -0.265667 12 1 0 -0.771669 1.313959 1.318280 13 6 0 -1.018039 -1.187592 0.249634 14 1 0 -1.862885 0.053076 -1.251575 15 1 0 -1.373546 -2.078741 -0.234748 16 1 0 -0.855937 -1.303036 1.308313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5497211 3.9897398 2.4360315 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 230.7271692073 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) = -231.618798384 A.U. after 13 cycles Convg = 0.8845D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000911523 0.000638439 -0.003809637 2 1 0.001077284 0.000065635 0.001263035 3 1 -0.002859227 0.000301416 -0.000577000 4 6 0.000765452 -0.001107445 -0.002113441 5 6 0.004773639 -0.002144413 0.004987757 6 1 -0.000351156 0.000155599 0.000419236 7 1 -0.001303025 -0.000218584 -0.000498094 8 1 0.001256158 -0.001395320 -0.000443635 9 1 0.000188537 0.000213678 -0.001587508 10 6 0.000672797 0.001183068 0.005497929 11 6 -0.001646397 0.001215409 -0.000328275 12 1 0.001138250 -0.000322609 -0.000043389 13 6 -0.002390291 -0.000814648 -0.002355088 14 1 -0.002064950 0.002511293 0.000693040 15 1 0.000298213 -0.000000037 0.001736647 16 1 0.001356238 -0.000281480 -0.002841578 ------------------------------------------------------------------- Cartesian Forces: Max 0.005497929 RMS 0.001871625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004304967 RMS 0.001473962 Search for a saddle point. Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 Eigenvalues --- -0.08253 0.00608 0.00624 0.01189 0.01371 Eigenvalues --- 0.01415 0.01593 0.01985 0.02043 0.02162 Eigenvalues --- 0.02365 0.02373 0.02772 0.03122 0.04130 Eigenvalues --- 0.04893 0.07520 0.07802 0.09111 0.10496 Eigenvalues --- 0.10565 0.10638 0.10868 0.11340 0.13075 Eigenvalues --- 0.14808 0.15543 0.15766 0.28901 0.29401 Eigenvalues --- 0.33845 0.34889 0.35668 0.36843 0.38097 Eigenvalues --- 0.38521 0.39026 0.39318 0.40251 0.41597 Eigenvalues --- 0.43302 0.505601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00478 -0.00959 -0.14652 0.05180 0.43766 R6 R7 R8 R9 R10 1 -0.03828 0.09650 0.10467 0.06014 0.14779 R11 R12 R13 R14 R15 1 0.00556 -0.06576 -0.02047 0.09298 0.04461 R16 R17 R18 R19 R20 1 -0.02989 0.05275 0.00917 0.00667 -0.08756 R21 R22 R23 R24 R25 1 -0.35478 -0.05286 -0.21463 -0.01543 -0.21033 R26 R27 R28 R29 R30 1 0.10631 -0.07872 -0.03720 -0.05232 0.00805 R31 R32 R33 R34 R35 1 0.15153 0.00966 -0.14538 0.00732 0.00484 R36 A1 A2 A3 A4 1 -0.00915 0.04851 0.02070 0.04404 -0.01757 A5 A6 A7 A8 A9 1 0.06290 -0.03884 -0.09946 -0.03854 -0.01930 A10 A11 A12 A13 A14 1 -0.03804 -0.02362 -0.09568 -0.02035 -0.03436 A15 A16 A17 A18 D1 1 0.05973 0.02388 0.04404 0.04743 0.19252 D2 D3 D4 D5 D6 1 0.20744 -0.03485 -0.01992 -0.05361 0.23681 D7 D8 D9 D10 D11 1 -0.08734 0.20309 0.22805 0.19953 -0.06049 D12 D13 D14 D15 D16 1 -0.08901 0.20353 -0.02616 0.21514 -0.01454 RFO step: Lambda0=1.037619702D-05 Lambda=-9.73222212D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02470335 RMS(Int)= 0.00036478 Iteration 2 RMS(Cart)= 0.00031610 RMS(Int)= 0.00006504 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00105 0.00000 0.00376 0.00369 2.03439 R2 2.03512 -0.00222 0.00000 -0.00504 -0.00503 2.03009 R3 2.62935 -0.00309 0.00000 -0.00568 -0.00557 2.62378 R4 5.09980 -0.00049 0.00000 -0.03779 -0.03789 5.06191 R5 3.84299 0.00344 0.00000 -0.02677 -0.02675 3.81624 R6 6.15238 -0.00210 0.00000 -0.08151 -0.08157 6.07081 R7 4.67184 0.00031 0.00000 -0.03734 -0.03719 4.63465 R8 4.66367 0.00023 0.00000 -0.02825 -0.02813 4.63554 R9 5.31472 -0.00080 0.00000 -0.06287 -0.06292 5.25180 R10 2.63694 -0.00430 0.00000 -0.00932 -0.00923 2.62771 R11 2.03747 -0.00049 0.00000 -0.00488 -0.00492 2.03256 R12 5.07731 -0.00114 0.00000 -0.02535 -0.02538 5.05192 R13 5.46754 0.00156 0.00000 -0.02344 -0.02343 5.44412 R14 5.25379 -0.00075 0.00000 -0.01462 -0.01471 5.23908 R15 5.09338 -0.00033 0.00000 -0.03452 -0.03463 5.05875 R16 6.83674 0.00028 0.00000 -0.06226 -0.06228 6.77446 R17 5.29879 -0.00080 0.00000 -0.05368 -0.05370 5.24509 R18 2.03139 -0.00067 0.00000 -0.00106 -0.00108 2.03032 R19 2.02982 0.00161 0.00000 0.00359 0.00357 2.03339 R20 4.68079 -0.00046 0.00000 -0.03947 -0.03937 4.64142 R21 3.83394 0.00029 0.00000 -0.03001 -0.02995 3.80399 R22 5.09670 -0.00104 0.00000 -0.04125 -0.04128 5.05542 R23 4.51350 0.00071 0.00000 -0.00447 -0.00447 4.50902 R24 6.14158 -0.00165 0.00000 -0.08242 -0.08244 6.05914 R25 4.52509 0.00061 0.00000 -0.01314 -0.01307 4.51201 R26 5.28438 -0.00062 0.00000 -0.03766 -0.03773 5.24665 R27 4.67789 -0.00060 0.00000 -0.03796 -0.03793 4.63996 R28 6.80487 0.00023 0.00000 -0.03963 -0.03954 6.76533 R29 6.11779 -0.00209 0.00000 -0.05929 -0.05934 6.05845 R30 2.02963 0.00176 0.00000 0.00386 0.00380 2.03343 R31 2.63667 -0.00345 0.00000 -0.00799 -0.00794 2.62873 R32 2.03264 -0.00124 0.00000 -0.00230 -0.00227 2.03037 R33 2.62926 -0.00263 0.00000 -0.00445 -0.00437 2.62489 R34 2.03998 -0.00058 0.00000 -0.00706 -0.00699 2.03299 R35 2.03104 0.00096 0.00000 0.00359 0.00351 2.03455 R36 2.03565 -0.00246 0.00000 -0.00539 -0.00539 2.03026 A1 1.98726 0.00007 0.00000 -0.00176 -0.00176 1.98549 A2 2.05971 0.00247 0.00000 0.01907 0.01914 2.07884 A3 2.09600 -0.00291 0.00000 -0.01930 -0.01928 2.07673 A4 2.12049 -0.00235 0.00000 -0.01771 -0.01774 2.10275 A5 2.05798 0.00169 0.00000 0.00684 0.00681 2.06479 A6 2.05625 0.00050 0.00000 0.00626 0.00617 2.06241 A7 2.07465 0.00019 0.00000 -0.00129 -0.00125 2.07339 A8 2.07448 -0.00034 0.00000 0.00022 0.00022 2.07469 A9 1.98581 0.00010 0.00000 -0.00115 -0.00118 1.98463 A10 2.07170 0.00009 0.00000 0.00403 0.00407 2.07577 A11 1.98377 0.00010 0.00000 0.00030 0.00027 1.98404 A12 2.07645 -0.00026 0.00000 -0.00396 -0.00395 2.07250 A13 2.11734 -0.00242 0.00000 -0.01540 -0.01554 2.10180 A14 2.06299 0.00064 0.00000 0.00017 0.00010 2.06309 A15 2.05768 0.00166 0.00000 0.00863 0.00855 2.06623 A16 2.05786 0.00281 0.00000 0.02253 0.02263 2.08049 A17 2.09711 -0.00308 0.00000 -0.02059 -0.02057 2.07655 A18 1.98650 -0.00003 0.00000 -0.00193 -0.00192 1.98459 D1 -3.08079 0.00008 0.00000 -0.01362 -0.01349 -3.09428 D2 -0.27588 -0.00033 0.00000 -0.02774 -0.02771 -0.30359 D3 0.63823 0.00071 0.00000 -0.00960 -0.00951 0.62872 D4 -2.84005 0.00030 0.00000 -0.02372 -0.02373 -2.86377 D5 -0.62641 -0.00029 0.00000 -0.00340 -0.00344 -0.62985 D6 3.10771 -0.00024 0.00000 0.00100 0.00094 3.10865 D7 2.85155 -0.00010 0.00000 0.01059 0.01063 2.86218 D8 0.30248 -0.00006 0.00000 0.01499 0.01501 0.31749 D9 3.10780 -0.00025 0.00000 0.00089 0.00083 3.10863 D10 0.29132 -0.00017 0.00000 0.02223 0.02216 0.31347 D11 -0.63241 -0.00034 0.00000 0.00167 0.00161 -0.63081 D12 2.83429 -0.00026 0.00000 0.02301 0.02293 2.85722 D13 -3.07683 0.00008 0.00000 -0.01578 -0.01563 -3.09245 D14 0.64522 0.00060 0.00000 -0.01549 -0.01542 0.62981 D15 -0.25939 -0.00018 0.00000 -0.03855 -0.03852 -0.29791 D16 -2.82052 0.00034 0.00000 -0.03827 -0.03831 -2.85883 Item Value Threshold Converged? Maximum Force 0.004305 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.078436 0.001800 NO RMS Displacement 0.024707 0.001200 NO Predicted change in Energy=-5.071337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236463 -0.054587 0.101058 2 1 0 -0.258428 0.187222 1.149872 3 1 0 0.750964 -0.056565 -0.322097 4 6 0 -1.310663 0.311066 -0.699045 5 6 0 -1.337761 -0.036113 -2.045256 6 1 0 -0.416869 -0.034874 -2.598687 7 1 0 -2.196899 0.233778 -2.634215 8 1 0 -2.240692 0.562168 -0.220638 9 1 0 -1.534329 -2.289634 -3.002118 10 6 0 -1.550226 -2.035884 -1.956541 11 6 0 -0.473821 -2.407231 -1.157470 12 1 0 -2.535465 -2.033922 -1.527955 13 6 0 -0.443982 -2.061501 0.187519 14 1 0 0.452519 -2.665060 -1.639951 15 1 0 0.419270 -2.319096 0.777088 16 1 0 -1.362540 -2.058870 0.744758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076552 0.000000 3 H 1.074279 1.801387 0.000000 4 C 1.388443 2.130970 2.127804 0.000000 5 C 2.412439 3.379893 2.707853 1.390522 0.000000 6 H 2.705838 3.758474 2.558744 2.127718 1.074397 7 H 3.377600 4.251958 3.757670 2.129852 1.076026 8 H 2.121512 2.438904 3.056654 1.075584 2.121900 9 H 4.038513 5.000175 4.170332 3.481064 2.456131 10 C 3.144078 4.032461 3.447403 2.673362 2.012983 11 C 2.678649 3.478707 2.779132 2.880902 2.675212 12 H 3.443379 4.158021 4.020529 2.772400 2.386072 13 C 2.019466 2.453020 2.389010 2.676977 3.144252 14 H 3.212534 4.052661 2.937695 3.584890 3.206359 15 H 2.452550 2.622950 2.537178 3.476980 4.032963 16 H 2.387373 2.535372 3.100694 2.775583 3.446207 6 7 8 9 10 6 H 0.000000 7 H 1.800539 0.000000 8 H 3.055800 2.436209 0.000000 9 H 2.548610 2.634759 4.045783 0.000000 10 C 2.387654 2.455360 3.199998 1.076044 0.000000 11 C 2.776406 3.482054 3.580059 2.131017 1.391064 12 H 3.103403 2.545761 2.921584 1.800227 1.074424 13 C 3.445417 4.037722 3.205994 3.378562 2.412763 14 H 2.931363 4.051078 4.436535 2.438033 2.122988 15 H 4.160848 4.999849 4.046299 4.254387 3.381102 16 H 4.021129 4.167715 2.927966 3.757904 2.707909 11 12 13 14 15 11 C 0.000000 12 H 2.127674 0.000000 13 C 1.389033 2.705164 0.000000 14 H 1.075811 3.055966 2.123121 0.000000 15 H 2.132579 3.758325 1.076639 2.441899 0.000000 16 H 2.128297 2.557656 1.074370 3.057571 1.801002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977397 1.205786 -0.256048 2 1 0 -1.297341 2.126027 0.201944 3 1 0 -0.821334 1.281327 -1.316243 4 6 0 -1.413165 -0.000515 0.275663 5 6 0 -0.972951 -1.206648 -0.258197 6 1 0 -0.818652 -1.277414 -1.319099 7 1 0 -1.302943 -2.125919 0.193330 8 1 0 -1.812705 -0.002997 1.274283 9 1 0 1.303538 -2.126297 -0.191659 10 6 0 0.972773 -1.206270 0.257804 11 6 0 1.414524 0.000176 -0.275491 12 1 0 0.816593 -1.275981 1.318528 13 6 0 0.976175 1.206489 0.255613 14 1 0 1.820565 -0.002589 -1.271730 15 1 0 1.294467 2.128070 -0.201037 16 1 0 0.818055 1.281672 1.315621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916186 4.0378281 2.4719735 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 231.7846312250 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) = -231.619305402 A.U. after 14 cycles Convg = 0.2701D-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 0.000132961 0.001200566 0.000234333 2 1 -0.000096554 0.000240775 -0.000471674 3 1 -0.000154742 -0.000061359 -0.000127654 4 6 0.000577009 0.000154695 0.000364525 5 6 0.000390360 -0.000669117 -0.000523750 6 1 -0.000009928 0.000094034 0.000033496 7 1 -0.000101565 -0.000196355 -0.000053315 8 1 -0.000158143 -0.000306608 0.000219004 9 1 0.000134773 0.000150640 -0.000073785 10 6 -0.000485885 0.000514728 0.000340804 11 6 -0.000188425 -0.000094326 0.000788372 12 1 0.000024170 -0.000094834 -0.000022086 13 6 0.000081680 -0.001189536 -0.000020163 14 1 0.000175588 0.000619490 0.000130065 15 1 -0.000339773 -0.000394573 -0.000545981 16 1 0.000018474 0.000031778 -0.000272191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200566 RMS 0.000389401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000839270 RMS 0.000250840 Search for a saddle point. Step number 19 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 Eigenvalues --- -0.06431 0.00529 0.00620 0.01206 0.01371 Eigenvalues --- 0.01405 0.01583 0.01960 0.01987 0.02167 Eigenvalues --- 0.02368 0.02582 0.02886 0.03092 0.04073 Eigenvalues --- 0.04842 0.07491 0.07775 0.09157 0.10491 Eigenvalues --- 0.10535 0.10637 0.10888 0.11345 0.13105 Eigenvalues --- 0.14844 0.15577 0.16016 0.29126 0.29530 Eigenvalues --- 0.34029 0.34913 0.35640 0.36840 0.38085 Eigenvalues --- 0.38534 0.39055 0.39488 0.40274 0.41624 Eigenvalues --- 0.43290 0.506811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00191 -0.00909 -0.14333 0.05198 0.43023 R6 R7 R8 R9 R10 1 -0.05676 0.13280 0.12867 0.04765 0.15296 R11 R12 R13 R14 R15 1 0.00442 -0.08430 -0.03806 0.10577 0.04914 R16 R17 R18 R19 R20 1 -0.06513 0.04855 0.01029 0.00755 -0.12158 R21 R22 R23 R24 R25 1 -0.36755 -0.06753 -0.19987 -0.04701 -0.19721 R26 R27 R28 R29 R30 1 0.11891 -0.11245 -0.07084 -0.05764 0.00775 R31 R32 R33 R34 R35 1 0.15068 0.01121 -0.14941 0.00910 -0.00412 R36 A1 A2 A3 A4 1 -0.00893 0.04584 0.02036 0.05120 -0.00724 A5 A6 A7 A8 A9 1 0.04721 -0.03732 -0.09030 -0.04505 -0.01882 A10 A11 A12 A13 A14 1 -0.05260 -0.01972 -0.08331 -0.00899 -0.02977 A15 A16 A17 A18 D1 1 0.03891 0.01028 0.05275 0.05001 0.19011 D2 D3 D4 D5 D6 1 0.19126 -0.04272 -0.04157 -0.06711 0.21508 D7 D8 D9 D10 D11 1 -0.08485 0.19734 0.20689 0.19878 -0.07781 D12 D13 D14 D15 D16 1 -0.08592 0.19640 -0.03033 0.19115 -0.03558 RFO step: Lambda0=1.187580761D-05 Lambda=-5.57905104D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00623380 RMS(Int)= 0.00003216 Iteration 2 RMS(Cart)= 0.00002817 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03439 -0.00064 0.00000 -0.00143 -0.00143 2.03295 R2 2.03009 -0.00011 0.00000 0.00022 0.00022 2.03032 R3 2.62378 -0.00032 0.00000 0.00298 0.00298 2.62675 R4 5.06191 0.00000 0.00000 -0.00865 -0.00863 5.05328 R5 3.81624 0.00080 0.00000 -0.00285 -0.00285 3.81338 R6 6.07081 -0.00033 0.00000 -0.03136 -0.03137 6.03944 R7 4.63465 0.00039 0.00000 0.00777 0.00777 4.64242 R8 4.63554 0.00040 0.00000 0.00533 0.00533 4.64087 R9 5.25180 0.00006 0.00000 -0.00401 -0.00402 5.24778 R10 2.62771 0.00043 0.00000 -0.00087 -0.00088 2.62683 R11 2.03256 0.00032 0.00000 0.00101 0.00101 2.03357 R12 5.05192 -0.00008 0.00000 0.00055 0.00057 5.05249 R13 5.44412 -0.00003 0.00000 -0.01024 -0.01021 5.43390 R14 5.23908 0.00017 0.00000 0.00992 0.00991 5.24898 R15 5.05875 0.00000 0.00000 -0.00472 -0.00471 5.05405 R16 6.77446 -0.00010 0.00000 -0.02808 -0.02810 6.74636 R17 5.24509 0.00006 0.00000 0.00501 0.00499 5.25008 R18 2.03032 -0.00012 0.00000 -0.00022 -0.00022 2.03009 R19 2.03339 0.00023 0.00000 0.00005 0.00005 2.03345 R20 4.64142 -0.00035 0.00000 -0.00693 -0.00695 4.63447 R21 3.80399 -0.00019 0.00000 0.00671 0.00672 3.81071 R22 5.05542 -0.00007 0.00000 -0.00316 -0.00314 5.05228 R23 4.50902 0.00009 0.00000 0.01094 0.01094 4.51996 R24 6.05914 -0.00013 0.00000 -0.02011 -0.02012 6.03902 R25 4.51201 0.00011 0.00000 0.00739 0.00738 4.51940 R26 5.24665 0.00014 0.00000 0.00107 0.00107 5.24772 R27 4.63996 -0.00029 0.00000 -0.00555 -0.00555 4.63441 R28 6.76533 -0.00007 0.00000 -0.01863 -0.01863 6.74670 R29 6.05845 -0.00017 0.00000 -0.01738 -0.01738 6.04107 R30 2.03343 0.00025 0.00000 -0.00011 -0.00011 2.03332 R31 2.62873 0.00002 0.00000 -0.00274 -0.00274 2.62599 R32 2.03037 -0.00013 0.00000 -0.00025 -0.00025 2.03012 R33 2.62489 -0.00084 0.00000 0.00086 0.00086 2.62575 R34 2.03299 0.00030 0.00000 0.00075 0.00079 2.03378 R35 2.03455 -0.00071 0.00000 -0.00186 -0.00186 2.03269 R36 2.03026 -0.00017 0.00000 -0.00011 -0.00010 2.03017 A1 1.98549 0.00022 0.00000 0.00032 0.00030 1.98580 A2 2.07884 -0.00008 0.00000 -0.00251 -0.00252 2.07632 A3 2.07673 -0.00014 0.00000 -0.00237 -0.00239 2.07434 A4 2.10275 -0.00016 0.00000 0.00067 0.00067 2.10342 A5 2.06479 0.00001 0.00000 -0.00211 -0.00212 2.06267 A6 2.06241 0.00013 0.00000 0.00002 0.00001 2.06243 A7 2.07339 -0.00006 0.00000 0.00167 0.00166 2.07505 A8 2.07469 0.00004 0.00000 0.00175 0.00174 2.07643 A9 1.98463 0.00005 0.00000 0.00151 0.00149 1.98613 A10 2.07577 -0.00019 0.00000 -0.00056 -0.00058 2.07519 A11 1.98404 0.00012 0.00000 0.00251 0.00249 1.98653 A12 2.07250 0.00005 0.00000 0.00310 0.00309 2.07559 A13 2.10180 -0.00013 0.00000 0.00195 0.00195 2.10374 A14 2.06309 0.00017 0.00000 -0.00031 -0.00033 2.06276 A15 2.06623 -0.00006 0.00000 -0.00420 -0.00421 2.06202 A16 2.08049 -0.00039 0.00000 -0.00595 -0.00598 2.07451 A17 2.07655 -0.00011 0.00000 -0.00221 -0.00223 2.07432 A18 1.98459 0.00038 0.00000 0.00210 0.00207 1.98665 D1 -3.09428 0.00001 0.00000 -0.00943 -0.00943 -3.10371 D2 -0.30359 -0.00004 0.00000 -0.01396 -0.01396 -0.31755 D3 0.62872 -0.00007 0.00000 -0.00106 -0.00106 0.62765 D4 -2.86377 -0.00012 0.00000 -0.00559 -0.00559 -2.86937 D5 -0.62985 0.00007 0.00000 0.00174 0.00174 -0.62811 D6 3.10865 -0.00001 0.00000 -0.00758 -0.00759 3.10106 D7 2.86218 0.00014 0.00000 0.00668 0.00669 2.86887 D8 0.31749 0.00006 0.00000 -0.00264 -0.00264 0.31485 D9 3.10863 0.00004 0.00000 -0.00741 -0.00740 3.10123 D10 0.31347 0.00012 0.00000 0.00166 0.00166 0.31513 D11 -0.63081 0.00006 0.00000 0.00247 0.00247 -0.62834 D12 2.85722 0.00013 0.00000 0.01154 0.01152 2.86874 D13 -3.09245 -0.00013 0.00000 -0.01208 -0.01208 -3.10454 D14 0.62981 -0.00003 0.00000 -0.00148 -0.00148 0.62833 D15 -0.29791 -0.00016 0.00000 -0.02041 -0.02038 -0.31829 D16 -2.85883 -0.00006 0.00000 -0.00981 -0.00978 -2.86861 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.029279 0.001800 NO RMS Displacement 0.006225 0.001200 NO Predicted change in Energy=-2.209592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232193 -0.056013 0.100253 2 1 0 -0.252223 0.193354 1.146554 3 1 0 0.754017 -0.056997 -0.326032 4 6 0 -1.308326 0.310189 -0.699738 5 6 0 -1.336759 -0.034959 -2.045962 6 1 0 -0.417240 -0.034489 -2.601444 7 1 0 -2.199025 0.228279 -2.633409 8 1 0 -2.239000 0.555706 -0.218493 9 1 0 -1.529760 -2.285182 -3.001884 10 6 0 -1.552118 -2.037898 -1.954936 11 6 0 -0.476416 -2.404396 -1.155201 12 1 0 -2.538890 -2.037431 -1.530217 13 6 0 -0.447858 -2.060370 0.190723 14 1 0 0.454508 -2.649566 -1.636385 15 1 0 0.413612 -2.327677 0.776770 16 1 0 -1.367714 -2.061653 0.745721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075793 0.000000 3 H 1.074397 1.801028 0.000000 4 C 1.390018 2.130211 2.127848 0.000000 5 C 2.413866 3.379424 2.707395 1.390056 0.000000 6 H 2.708112 3.758542 2.559268 2.128221 1.074279 7 H 3.379669 4.251986 3.758434 2.130526 1.076054 8 H 2.122044 2.437608 3.056978 1.076117 2.121925 9 H 4.034368 4.998478 4.164208 3.476329 2.452456 10 C 3.145452 4.035771 3.448993 2.673662 2.016538 11 C 2.674081 3.478023 2.777007 2.875498 2.673550 12 H 3.450406 4.167775 4.026837 2.777643 2.391862 13 C 2.017955 2.455841 2.392706 2.674485 3.145662 14 H 3.195933 4.040596 2.920299 3.570020 3.195709 15 H 2.456663 2.633566 2.547162 3.479005 4.035860 16 H 2.393456 2.547557 3.109508 2.778221 3.449919 6 7 8 9 10 6 H 0.000000 7 H 1.801340 0.000000 8 H 3.057056 2.437340 0.000000 9 H 2.542375 2.627009 4.039917 0.000000 10 C 2.391562 2.452422 3.195907 1.075988 0.000000 11 C 2.776973 3.476127 3.570199 2.129315 1.389615 12 H 3.108167 2.542830 2.921457 1.801535 1.074293 13 C 3.449830 4.034876 3.196795 3.378431 2.413244 14 H 2.920602 4.039467 4.420313 2.436121 2.121830 15 H 4.166696 4.998811 4.042374 4.249321 3.377911 16 H 4.026948 4.165740 2.922227 3.757761 2.707049 11 12 13 14 15 11 C 0.000000 12 H 2.128168 0.000000 13 C 1.389490 2.708242 0.000000 14 H 1.076228 3.057190 2.121259 0.000000 15 H 2.128508 3.758151 1.075655 2.434872 0.000000 16 H 2.127296 2.559713 1.074318 3.056234 1.801349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973183 -1.209029 -0.256763 2 1 0 1.296373 -2.128581 0.198544 3 1 0 0.821467 -1.281000 -1.317956 4 6 0 1.410875 -0.002932 0.277939 5 6 0 0.977616 1.204832 -0.256709 6 1 0 0.826377 1.278263 -1.317750 7 1 0 1.302222 2.123400 0.200190 8 1 0 1.801760 -0.003546 1.280554 9 1 0 -1.293930 2.127623 -0.201255 10 6 0 -0.972470 1.208546 0.256689 11 6 0 -1.410421 0.002871 -0.277707 12 1 0 -0.821308 1.282162 1.317743 13 6 0 -0.978309 -1.204691 0.256853 14 1 0 -1.800989 0.003319 -1.280564 15 1 0 -1.306944 -2.121678 -0.199403 16 1 0 -0.827867 -1.277543 1.318088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5867892 4.0429853 2.4743245 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 231.8088663868 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) = -231.619315317 A.U. after 12 cycles Convg = 0.6051D-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 -0.000559456 0.000393061 -0.000554111 2 1 -0.000041707 -0.000021982 0.000183396 3 1 -0.000092407 -0.000174822 -0.000001752 4 6 0.000234106 0.000198972 -0.000055272 5 6 -0.000230156 0.000172018 0.000697381 6 1 0.000023254 -0.000105204 0.000063756 7 1 0.000053823 0.000147759 0.000019428 8 1 0.000181130 -0.000069679 -0.000078099 9 1 -0.000142780 -0.000104928 -0.000035595 10 6 0.000526819 -0.000187181 -0.000121138 11 6 0.000078362 -0.000330443 -0.000036823 12 1 0.000065473 0.000111750 0.000058199 13 6 -0.000075447 -0.000473366 -0.000522573 14 1 -0.000268344 0.000069884 0.000061472 15 1 0.000203933 0.000129414 0.000311051 16 1 0.000043397 0.000244749 0.000010680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697381 RMS 0.000245699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000696792 RMS 0.000170627 Search for a saddle point. Step number 20 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 Eigenvalues --- -0.06406 0.00091 0.00582 0.01023 0.01383 Eigenvalues --- 0.01423 0.01603 0.01699 0.01986 0.02190 Eigenvalues --- 0.02365 0.02485 0.02986 0.03173 0.04328 Eigenvalues --- 0.04768 0.07451 0.07793 0.09269 0.10507 Eigenvalues --- 0.10566 0.10658 0.10930 0.11363 0.13168 Eigenvalues --- 0.14864 0.15592 0.17141 0.29266 0.29670 Eigenvalues --- 0.34259 0.34939 0.35676 0.36855 0.38107 Eigenvalues --- 0.38557 0.39068 0.39571 0.40408 0.41640 Eigenvalues --- 0.43300 0.504961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00432 0.00938 0.13867 -0.03122 -0.37900 R6 R7 R8 R9 R10 1 0.06773 -0.08759 -0.08688 -0.02777 -0.15361 R11 R12 R13 R14 R15 1 -0.00625 0.10610 0.05346 -0.08207 -0.02574 R16 R17 R18 R19 R20 1 0.07736 -0.02452 -0.01004 -0.00757 0.14246 R21 R22 R23 R24 R25 1 0.39594 0.09007 0.22718 0.06974 0.22312 R26 R27 R28 R29 R30 1 -0.09517 0.13361 0.08145 0.06790 -0.00717 R31 R32 R33 R34 R35 1 -0.14898 -0.01150 0.14671 -0.01159 0.00705 R36 A1 A2 A3 A4 1 0.00931 -0.04869 -0.01548 -0.05379 0.00605 A5 A6 A7 A8 A9 1 -0.04488 0.03914 0.08647 0.04707 0.01987 A10 A11 A12 A13 A14 1 0.05637 0.01991 0.07838 0.00750 0.03271 A15 A16 A17 A18 D1 1 -0.03651 -0.00303 -0.05626 -0.05515 -0.19868 D2 D3 D4 D5 D6 1 -0.18997 0.03181 0.04052 0.07734 -0.20946 D7 D8 D9 D10 D11 1 0.08534 -0.20147 -0.19965 -0.20396 0.08900 D12 D13 D14 D15 D16 1 0.08469 -0.20636 0.01889 -0.18829 0.03695 RFO step: Lambda0=9.854952132D-10 Lambda=-4.33466470D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01112988 RMS(Int)= 0.00008875 Iteration 2 RMS(Cart)= 0.00010552 RMS(Int)= 0.00005252 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00016 0.00000 0.00146 0.00145 2.03441 R2 2.03032 -0.00002 0.00000 -0.00025 -0.00024 2.03008 R3 2.62675 -0.00070 0.00000 -0.00618 -0.00616 2.62059 R4 5.05328 0.00007 0.00000 0.03779 0.03781 5.09109 R5 3.81338 0.00003 0.00000 0.05432 0.05434 3.86772 R6 6.03944 0.00011 0.00000 0.06425 0.06422 6.10365 R7 4.64242 0.00007 0.00000 0.04950 0.04952 4.69194 R8 4.64087 0.00002 0.00000 0.05343 0.05344 4.69431 R9 5.24778 -0.00021 0.00000 -0.00275 -0.00277 5.24501 R10 2.62683 -0.00063 0.00000 0.00244 0.00245 2.62927 R11 2.03357 -0.00028 0.00000 -0.00059 -0.00057 2.03299 R12 5.05249 0.00007 0.00000 0.01991 0.01989 5.07238 R13 5.43390 0.00027 0.00000 0.02830 0.02836 5.46227 R14 5.24898 -0.00014 0.00000 0.01855 0.01854 5.26752 R15 5.05405 0.00009 0.00000 0.04270 0.04271 5.09676 R16 6.74636 0.00002 0.00000 0.04621 0.04621 6.79256 R17 5.25008 -0.00021 0.00000 0.00230 0.00225 5.25232 R18 2.03009 0.00007 0.00000 0.00088 0.00088 2.03097 R19 2.03345 -0.00010 0.00000 0.00041 0.00040 2.03385 R20 4.63447 0.00020 0.00000 0.01996 0.01997 4.65444 R21 3.81071 0.00014 0.00000 0.01992 0.01992 3.83063 R22 5.05228 0.00006 0.00000 0.01701 0.01702 5.06930 R23 4.51996 -0.00007 0.00000 0.02624 0.02625 4.54621 R24 6.03902 -0.00004 0.00000 0.03115 0.03111 6.07013 R25 4.51940 -0.00007 0.00000 0.02353 0.02354 4.54294 R26 5.24772 -0.00013 0.00000 0.01397 0.01396 5.26168 R27 4.63441 0.00014 0.00000 0.01989 0.01991 4.65431 R28 6.74670 0.00007 0.00000 0.04606 0.04605 6.79274 R29 6.04107 0.00004 0.00000 0.06731 0.06730 6.10836 R30 2.03332 -0.00006 0.00000 0.00072 0.00072 2.03404 R31 2.62599 -0.00020 0.00000 0.00420 0.00422 2.63021 R32 2.03012 0.00004 0.00000 0.00049 0.00049 2.03061 R33 2.62575 -0.00014 0.00000 -0.00467 -0.00465 2.62111 R34 2.03378 -0.00034 0.00000 -0.00122 -0.00118 2.03260 R35 2.03269 0.00026 0.00000 0.00196 0.00195 2.03464 R36 2.03017 0.00003 0.00000 -0.00039 -0.00037 2.02979 A1 1.98580 -0.00002 0.00000 -0.00014 -0.00027 1.98552 A2 2.07632 -0.00002 0.00000 0.00941 0.00930 2.08562 A3 2.07434 0.00009 0.00000 0.00423 0.00412 2.07847 A4 2.10342 0.00002 0.00000 0.00080 0.00077 2.10420 A5 2.06267 -0.00005 0.00000 0.00379 0.00374 2.06641 A6 2.06243 -0.00001 0.00000 0.00102 0.00095 2.06338 A7 2.07505 -0.00005 0.00000 0.00013 0.00014 2.07518 A8 2.07643 -0.00002 0.00000 -0.00341 -0.00341 2.07302 A9 1.98613 0.00001 0.00000 0.00079 0.00078 1.98691 A10 2.07519 0.00022 0.00000 -0.00092 -0.00092 2.07427 A11 1.98653 -0.00008 0.00000 0.00035 0.00034 1.98687 A12 2.07559 -0.00014 0.00000 -0.00166 -0.00165 2.07393 A13 2.10374 -0.00001 0.00000 0.00061 0.00054 2.10428 A14 2.06276 -0.00004 0.00000 0.00207 0.00198 2.06474 A15 2.06202 0.00000 0.00000 0.00458 0.00450 2.06652 A16 2.07451 0.00031 0.00000 0.01416 0.01400 2.08850 A17 2.07432 0.00010 0.00000 0.00346 0.00331 2.07762 A18 1.98665 -0.00021 0.00000 -0.00122 -0.00143 1.98523 D1 -3.10371 0.00015 0.00000 0.00003 0.00006 -3.10365 D2 -0.31755 0.00002 0.00000 0.01784 0.01788 -0.29967 D3 0.62765 0.00008 0.00000 -0.02448 -0.02449 0.60316 D4 -2.86937 -0.00006 0.00000 -0.00667 -0.00667 -2.87604 D5 -0.62811 -0.00013 0.00000 0.00207 0.00206 -0.62605 D6 3.10106 -0.00003 0.00000 0.00635 0.00633 3.10739 D7 2.86887 0.00001 0.00000 -0.01629 -0.01629 2.85258 D8 0.31485 0.00011 0.00000 -0.01200 -0.01201 0.30284 D9 3.10123 -0.00010 0.00000 0.00982 0.00982 3.11105 D10 0.31513 0.00005 0.00000 -0.01386 -0.01387 0.30126 D11 -0.62834 -0.00011 0.00000 0.00588 0.00588 -0.62246 D12 2.86874 0.00004 0.00000 -0.01780 -0.01781 2.85093 D13 -3.10454 0.00029 0.00000 -0.00020 -0.00015 -3.10469 D14 0.62833 0.00001 0.00000 -0.02946 -0.02949 0.59884 D15 -0.31829 0.00013 0.00000 0.02298 0.02306 -0.29523 D16 -2.86861 -0.00016 0.00000 -0.00629 -0.00627 -2.87488 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.035516 0.001800 NO RMS Displacement 0.011172 0.001200 NO Predicted change in Energy=-2.235747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240069 -0.041375 0.103828 2 1 0 -0.256393 0.204971 1.151698 3 1 0 0.746440 -0.060566 -0.321012 4 6 0 -1.312814 0.316926 -0.698631 5 6 0 -1.335345 -0.029801 -2.045899 6 1 0 -0.413567 -0.026620 -2.598521 7 1 0 -2.196475 0.235015 -2.634691 8 1 0 -2.243253 0.574500 -0.223959 9 1 0 -1.535514 -2.290868 -3.001924 10 6 0 -1.553112 -2.043082 -1.954611 11 6 0 -0.471092 -2.409626 -1.159553 12 1 0 -2.537525 -2.047187 -1.523825 13 6 0 -0.440048 -2.076611 0.186550 14 1 0 0.453880 -2.667130 -1.644369 15 1 0 0.419398 -2.337485 0.780308 16 1 0 -1.359898 -2.060164 0.740933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076561 0.000000 3 H 1.074271 1.801405 0.000000 4 C 1.386759 2.133606 2.127351 0.000000 5 C 2.412693 3.382880 2.703702 1.391351 0.000000 6 H 2.707952 3.760648 2.556132 2.129847 1.074745 7 H 3.376892 4.254593 3.755160 2.129764 1.076266 8 H 2.121201 2.444707 3.057939 1.075814 2.123427 9 H 4.047727 5.011780 4.167595 3.486451 2.463022 10 C 3.157228 4.047762 3.447747 2.684189 2.027082 11 C 2.694089 3.496297 2.775540 2.890507 2.682557 12 H 3.456999 4.175428 4.022170 2.787453 2.405753 13 C 2.046709 2.484121 2.393702 2.697088 3.158293 14 H 3.229915 4.070804 2.937864 3.594470 3.212173 15 H 2.482870 2.656823 2.550338 3.497673 4.048700 16 H 2.394876 2.552898 3.092375 2.779410 3.448102 6 7 8 9 10 6 H 0.000000 7 H 1.802366 0.000000 8 H 3.057391 2.434968 0.000000 9 H 2.558968 2.636629 4.053187 0.000000 10 C 2.404018 2.462956 3.212972 1.076370 0.000000 11 C 2.784359 3.485270 3.594566 2.131063 1.391848 12 H 3.122317 2.561012 2.941002 1.802273 1.074553 13 C 3.458291 4.048215 3.232407 3.378212 2.413422 14 H 2.938565 4.053093 4.449748 2.437666 2.124548 15 H 4.177369 5.012261 4.071599 4.257832 3.384857 16 H 4.022784 4.166838 2.941562 3.754070 2.702514 11 12 13 14 15 11 C 0.000000 12 H 2.129367 0.000000 13 C 1.387031 2.706595 0.000000 14 H 1.075606 3.057347 2.121340 0.000000 15 H 2.135705 3.759880 1.076686 2.447226 0.000000 16 H 2.126957 2.552666 1.074121 3.057428 1.801208 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986706 1.210061 -0.252628 2 1 0 -1.306518 2.133176 0.199658 3 1 0 -0.814205 1.283278 -1.310428 4 6 0 -1.418946 0.003978 0.278062 5 6 0 -0.983523 -1.202615 -0.260823 6 1 0 -0.832243 -1.272761 -1.322553 7 1 0 -1.311837 -2.121408 0.193465 8 1 0 -1.823854 -0.000627 1.274759 9 1 0 1.296499 -2.131696 -0.191621 10 6 0 0.975142 -1.209667 0.261330 11 6 0 1.417223 -0.005879 -0.279687 12 1 0 0.825536 -1.276506 1.323315 13 6 0 0.996516 1.203646 0.253145 14 1 0 1.822092 -0.012796 -1.276161 15 1 0 1.320369 2.126064 -0.197983 16 1 0 0.825930 1.276130 1.311154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881900 3.9891683 2.4539057 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 231.2412142262 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) = -231.619266777 A.U. after 14 cycles Convg = 0.2392D-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 0.000915739 0.002054520 -0.001124281 2 1 -0.000692655 -0.000557811 -0.000529565 3 1 -0.000322167 0.000515526 -0.000114871 4 6 0.001949529 -0.000405361 0.001937348 5 6 -0.001205763 -0.003897137 -0.000764188 6 1 -0.000324266 -0.000319911 0.000291645 7 1 0.000337902 0.000141584 -0.000149271 8 1 -0.000020169 -0.000589748 0.000125695 9 1 -0.000180715 -0.000122167 0.000304082 10 6 0.000736619 0.003910396 -0.000941344 11 6 -0.000012273 -0.000322628 0.002968778 12 1 0.000260712 0.000443170 -0.000062693 13 6 -0.001588407 -0.001557513 -0.000430451 14 1 0.000219231 0.000721975 -0.000099707 15 1 -0.000054679 0.000429744 -0.001164667 16 1 -0.000018639 -0.000444639 -0.000246511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003910396 RMS 0.001182310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001925183 RMS 0.000592310 Search for a saddle point. Step number 21 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 Eigenvalues --- -0.07902 0.00566 0.00781 0.01308 0.01385 Eigenvalues --- 0.01419 0.01578 0.01751 0.01987 0.02200 Eigenvalues --- 0.02369 0.02525 0.02954 0.03210 0.04481 Eigenvalues --- 0.04752 0.07478 0.07820 0.09292 0.10500 Eigenvalues --- 0.10626 0.10698 0.10944 0.11369 0.13242 Eigenvalues --- 0.14869 0.15585 0.17565 0.29119 0.29566 Eigenvalues --- 0.34309 0.34922 0.35715 0.36874 0.38036 Eigenvalues --- 0.38515 0.39064 0.39476 0.40384 0.41636 Eigenvalues --- 0.43288 0.504541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01089 -0.01313 -0.14707 0.07541 0.45184 R6 R7 R8 R9 R10 1 -0.02337 0.18233 0.19231 -0.03712 0.15828 R11 R12 R13 R14 R15 1 0.00875 -0.07077 -0.02386 0.12651 0.08803 R16 R17 R18 R19 R20 1 -0.06456 -0.00499 0.01062 0.01021 -0.13302 R21 R22 R23 R24 R25 1 -0.34514 -0.07992 -0.15178 -0.09404 -0.16786 R26 R27 R28 R29 R30 1 0.09146 -0.11997 -0.03260 0.02833 0.00886 R31 R32 R33 R34 R35 1 0.14603 0.01385 -0.16355 0.01423 -0.01605 R36 A1 A2 A3 A4 1 -0.01213 0.05240 0.03094 0.04780 -0.00817 A5 A6 A7 A8 A9 1 0.04873 -0.03501 -0.08075 -0.04876 -0.01326 A10 A11 A12 A13 A14 1 -0.06243 -0.01016 -0.07008 -0.00443 -0.03308 A15 A16 A17 A18 D1 1 0.03784 0.01165 0.05491 0.06322 0.17197 D2 D3 D4 D5 D6 1 0.18385 -0.09788 -0.08600 -0.06432 0.19787 D7 D8 D9 D10 D11 1 -0.09199 0.17020 0.19411 0.18595 -0.06686 D12 D13 D14 D15 D16 1 -0.07502 0.17496 -0.09778 0.16993 -0.10280 RFO step: Lambda0=1.452141042D-04 Lambda=-2.46880279D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00946660 RMS(Int)= 0.00006954 Iteration 2 RMS(Cart)= 0.00007496 RMS(Int)= 0.00003860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03441 -0.00074 0.00000 -0.00106 -0.00107 2.03334 R2 2.03008 -0.00035 0.00000 0.00003 0.00004 2.03012 R3 2.62059 -0.00124 0.00000 0.00438 0.00440 2.62499 R4 5.09109 -0.00040 0.00000 -0.03086 -0.03086 5.06023 R5 3.86772 0.00193 0.00000 -0.04882 -0.04881 3.81891 R6 6.10365 -0.00090 0.00000 -0.05113 -0.05115 6.05251 R7 4.69194 0.00016 0.00000 -0.04589 -0.04587 4.64608 R8 4.69431 0.00018 0.00000 -0.04887 -0.04886 4.64545 R9 5.24501 0.00033 0.00000 0.00549 0.00547 5.25048 R10 2.62927 0.00094 0.00000 -0.00405 -0.00405 2.62523 R11 2.03299 0.00061 0.00000 0.00000 0.00003 2.03302 R12 5.07238 -0.00011 0.00000 -0.01559 -0.01560 5.05678 R13 5.46227 -0.00013 0.00000 -0.02060 -0.02055 5.44172 R14 5.26752 0.00033 0.00000 -0.02127 -0.02128 5.24624 R15 5.09676 -0.00056 0.00000 -0.03737 -0.03737 5.05939 R16 6.79256 -0.00008 0.00000 -0.03410 -0.03409 6.75847 R17 5.25232 0.00022 0.00000 -0.00527 -0.00530 5.24702 R18 2.03097 -0.00012 0.00000 -0.00092 -0.00092 2.03005 R19 2.03385 0.00016 0.00000 -0.00036 -0.00037 2.03348 R20 4.65444 -0.00065 0.00000 -0.01299 -0.01299 4.64144 R21 3.83063 -0.00115 0.00000 -0.01425 -0.01424 3.81639 R22 5.06930 -0.00005 0.00000 -0.01085 -0.01084 5.05846 R23 4.54621 -0.00085 0.00000 -0.02549 -0.02549 4.52073 R24 6.07013 0.00000 0.00000 -0.02058 -0.02061 6.04951 R25 4.54294 -0.00079 0.00000 -0.02053 -0.02053 4.52241 R26 5.26168 0.00043 0.00000 -0.01168 -0.01169 5.24999 R27 4.65431 -0.00053 0.00000 -0.01323 -0.01322 4.64110 R28 6.79274 -0.00010 0.00000 -0.03753 -0.03756 6.75519 R29 6.10836 -0.00097 0.00000 -0.06012 -0.06013 6.04823 R30 2.03404 0.00011 0.00000 -0.00043 -0.00042 2.03362 R31 2.63021 0.00030 0.00000 -0.00437 -0.00436 2.62585 R32 2.03061 0.00010 0.00000 -0.00058 -0.00058 2.03003 R33 2.62111 -0.00178 0.00000 0.00469 0.00471 2.62582 R34 2.03260 0.00068 0.00000 0.00032 0.00035 2.03295 R35 2.03464 -0.00089 0.00000 -0.00104 -0.00106 2.03358 R36 2.02979 -0.00018 0.00000 0.00044 0.00045 2.03024 A1 1.98552 0.00064 0.00000 0.00051 0.00040 1.98593 A2 2.08562 -0.00025 0.00000 -0.00866 -0.00874 2.07688 A3 2.07847 -0.00032 0.00000 -0.00338 -0.00347 2.07500 A4 2.10420 -0.00046 0.00000 -0.00106 -0.00108 2.10311 A5 2.06641 0.00062 0.00000 -0.00361 -0.00365 2.06276 A6 2.06338 -0.00016 0.00000 -0.00029 -0.00035 2.06303 A7 2.07518 -0.00050 0.00000 -0.00076 -0.00076 2.07443 A8 2.07302 0.00015 0.00000 0.00382 0.00382 2.07684 A9 1.98691 0.00004 0.00000 -0.00058 -0.00059 1.98632 A10 2.07427 -0.00015 0.00000 0.00332 0.00331 2.07758 A11 1.98687 0.00008 0.00000 -0.00097 -0.00098 1.98590 A12 2.07393 -0.00030 0.00000 0.00022 0.00022 2.07415 A13 2.10428 -0.00038 0.00000 -0.00154 -0.00159 2.10269 A14 2.06474 -0.00030 0.00000 -0.00130 -0.00137 2.06337 A15 2.06652 0.00063 0.00000 -0.00317 -0.00323 2.06329 A16 2.08850 -0.00073 0.00000 -0.01018 -0.01028 2.07822 A17 2.07762 -0.00009 0.00000 -0.00253 -0.00263 2.07499 A18 1.98523 0.00078 0.00000 -0.00004 -0.00018 1.98505 D1 -3.10365 0.00060 0.00000 0.00045 0.00047 -3.10318 D2 -0.29967 0.00057 0.00000 -0.01606 -0.01602 -0.31569 D3 0.60316 0.00026 0.00000 0.02256 0.02254 0.62570 D4 -2.87604 0.00023 0.00000 0.00605 0.00605 -2.86999 D5 -0.62605 0.00014 0.00000 -0.00054 -0.00055 -0.62660 D6 3.10739 0.00070 0.00000 -0.00484 -0.00486 3.10254 D7 2.85258 0.00003 0.00000 0.01657 0.01657 2.86915 D8 0.30284 0.00058 0.00000 0.01227 0.01226 0.31510 D9 3.11105 0.00066 0.00000 -0.00845 -0.00845 3.10260 D10 0.30126 0.00070 0.00000 0.01241 0.01240 0.31366 D11 -0.62246 0.00002 0.00000 -0.00413 -0.00413 -0.62659 D12 2.85093 0.00007 0.00000 0.01673 0.01672 2.86765 D13 -3.10469 0.00059 0.00000 0.00159 0.00163 -3.10306 D14 0.59884 0.00042 0.00000 0.02644 0.02642 0.62526 D15 -0.29523 0.00037 0.00000 -0.01894 -0.01888 -0.31411 D16 -2.87488 0.00020 0.00000 0.00591 0.00591 -2.86897 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.032847 0.001800 NO RMS Displacement 0.009447 0.001200 NO Predicted change in Energy=-5.351358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233974 -0.054487 0.100028 2 1 0 -0.254193 0.193719 1.146812 3 1 0 0.752329 -0.056652 -0.325771 4 6 0 -1.309331 0.311218 -0.699614 5 6 0 -1.336709 -0.033291 -2.045151 6 1 0 -0.416337 -0.033205 -2.599174 7 1 0 -2.198030 0.230609 -2.633719 8 1 0 -2.239747 0.557118 -0.218713 9 1 0 -1.532773 -2.286677 -3.002474 10 6 0 -1.551124 -2.039410 -1.955283 11 6 0 -0.475031 -2.406760 -1.156596 12 1 0 -2.536688 -2.037142 -1.527886 13 6 0 -0.446290 -2.062204 0.189223 14 1 0 0.454403 -2.655172 -1.638022 15 1 0 0.414345 -2.326938 0.778520 16 1 0 -1.366236 -2.059829 0.744142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 H 1.074292 1.801186 0.000000 4 C 1.389087 2.129886 2.127329 0.000000 5 C 2.412108 3.378165 2.705715 1.389210 0.000000 6 H 2.705439 3.756354 2.556304 2.127062 1.074256 7 H 3.378190 4.251150 3.756828 2.130034 1.076071 8 H 2.121033 2.437035 3.056254 1.075828 2.121305 9 H 4.036715 5.000370 4.166466 3.478814 2.456147 10 C 3.146284 4.036321 3.448555 2.675934 2.019546 11 C 2.677760 3.480941 2.778433 2.879635 2.676822 12 H 3.447247 4.164196 4.023065 2.776191 2.392265 13 C 2.020881 2.458264 2.392518 2.677313 3.146706 14 H 3.202849 4.046429 2.926272 3.576429 3.201265 15 H 2.458597 2.633684 2.547134 3.480777 4.037342 16 H 2.391295 2.545046 3.105760 2.776605 3.447881 6 7 8 9 10 6 H 0.000000 7 H 1.801450 0.000000 8 H 3.056125 2.437336 0.000000 9 H 2.547001 2.629691 4.041820 0.000000 10 C 2.393156 2.455962 3.198724 1.076145 0.000000 11 C 2.778172 3.479416 3.574692 2.130846 1.389541 12 H 3.107943 2.545634 2.921010 1.801256 1.074248 13 C 3.448607 4.036655 3.200585 3.379018 2.412485 14 H 2.925186 4.044076 4.426250 2.438522 2.121782 15 H 4.166541 5.000892 4.044311 4.253094 3.379263 16 H 4.023341 4.165084 2.922075 3.757170 2.705826 11 12 13 14 15 11 C 0.000000 12 H 2.127182 0.000000 13 C 1.389523 2.705338 0.000000 14 H 1.075791 3.056258 2.121717 0.000000 15 H 2.131205 3.756605 1.076126 2.439061 0.000000 16 H 2.127772 2.555891 1.074357 3.056773 1.800833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975543 1.207594 -0.256372 2 1 0 -1.298626 2.127354 0.199073 3 1 0 -0.821682 1.280029 -1.317118 4 6 0 -1.412496 0.001963 0.277566 5 6 0 -0.978561 -1.204513 -0.257244 6 1 0 -0.825856 -1.276271 -1.318167 7 1 0 -1.303537 -2.123793 0.197995 8 1 0 -1.804688 0.002261 1.279360 9 1 0 1.296322 -2.128597 -0.196953 10 6 0 0.974370 -1.207613 0.257165 11 6 0 1.413110 -0.002483 -0.277619 12 1 0 0.820383 -1.278290 1.317967 13 6 0 0.979274 1.204867 0.256110 14 1 0 1.807704 -0.003676 -1.278429 15 1 0 1.304940 2.124489 -0.198076 16 1 0 0.824122 1.277598 1.316714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908458 4.0330467 2.4713015 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 231.7485099208 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) = -231.619321098 A.U. after 11 cycles Convg = 0.3363D-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 0.000221254 0.000235709 0.000008446 2 1 -0.000032808 -0.000083193 0.000029735 3 1 -0.000048837 -0.000047298 -0.000034851 4 6 0.000030584 0.000027659 0.000224609 5 6 -0.000148205 -0.000115451 -0.000217840 6 1 -0.000003907 -0.000117340 -0.000008773 7 1 0.000050519 0.000029171 0.000017110 8 1 -0.000032629 -0.000038439 -0.000004271 9 1 0.000069256 -0.000058110 0.000122957 10 6 0.000043961 0.000078626 -0.000109321 11 6 -0.000030208 0.000038512 0.000362696 12 1 -0.000009666 0.000089943 0.000003030 13 6 -0.000194079 -0.000199612 -0.000039977 14 1 0.000045233 0.000123068 -0.000019230 15 1 0.000033696 0.000051488 -0.000203313 16 1 0.000005836 -0.000014734 -0.000131006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362696 RMS 0.000113561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000344577 RMS 0.000080678 Search for a saddle point. Step number 22 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.06736 0.00561 0.00820 0.01123 0.01377 Eigenvalues --- 0.01426 0.01589 0.01688 0.01987 0.02213 Eigenvalues --- 0.02376 0.02610 0.02907 0.03215 0.04336 Eigenvalues --- 0.04702 0.07533 0.07859 0.09393 0.10500 Eigenvalues --- 0.10610 0.10731 0.11016 0.11382 0.13252 Eigenvalues --- 0.14862 0.15626 0.17712 0.29188 0.29595 Eigenvalues --- 0.34380 0.34936 0.35825 0.36856 0.38097 Eigenvalues --- 0.38563 0.39060 0.39540 0.40421 0.41716 Eigenvalues --- 0.43299 0.503821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01243 -0.01262 -0.15060 0.08703 0.44729 R6 R7 R8 R9 R10 1 -0.00293 0.19351 0.20004 -0.03251 0.14988 R11 R12 R13 R14 R15 1 0.00650 -0.08122 -0.01522 0.10870 0.09553 R16 R17 R18 R19 R20 1 -0.05192 -0.02809 0.00924 0.01230 -0.14087 R21 R22 R23 R24 R25 1 -0.35093 -0.07806 -0.15354 -0.08529 -0.15951 R26 R27 R28 R29 R30 1 0.09850 -0.12680 -0.03320 0.02757 0.01287 R31 R32 R33 R34 R35 1 0.14727 0.01273 -0.15349 0.01023 -0.01451 R36 A1 A2 A3 A4 1 -0.00928 0.05252 0.02758 0.05492 -0.00616 A5 A6 A7 A8 A9 1 0.03892 -0.02980 -0.08295 -0.05038 -0.01184 A10 A11 A12 A13 A14 1 -0.05346 -0.01483 -0.07471 -0.00638 -0.02635 A15 A16 A17 A18 D1 1 0.03155 0.02816 0.06320 0.05058 0.16618 D2 D3 D4 D5 D6 1 0.16965 -0.09797 -0.09450 -0.07399 0.19510 D7 D8 D9 D10 D11 1 -0.09108 0.17801 0.19045 0.18789 -0.07576 D12 D13 D14 D15 D16 1 -0.07832 0.17011 -0.10669 0.16123 -0.11557 RFO step: Lambda0=8.389446652D-07 Lambda=-4.09599642D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135668 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00001 0.00000 0.00011 0.00011 2.03345 R2 2.03012 -0.00003 0.00000 -0.00007 -0.00007 2.03005 R3 2.62499 0.00009 0.00000 0.00091 0.00091 2.62590 R4 5.06023 -0.00002 0.00000 -0.00218 -0.00218 5.05806 R5 3.81891 0.00015 0.00000 -0.00234 -0.00234 3.81657 R6 6.05251 -0.00009 0.00000 -0.00639 -0.00640 6.04611 R7 4.64608 -0.00004 0.00000 -0.00384 -0.00384 4.64223 R8 4.64545 0.00004 0.00000 -0.00306 -0.00306 4.64238 R9 5.25048 -0.00002 0.00000 -0.00291 -0.00291 5.24757 R10 2.62523 0.00023 0.00000 0.00047 0.00047 2.62570 R11 2.03302 0.00005 0.00000 0.00000 0.00000 2.03302 R12 5.05678 0.00005 0.00000 0.00081 0.00081 5.05759 R13 5.44172 -0.00001 0.00000 -0.00175 -0.00175 5.43998 R14 5.24624 0.00006 0.00000 0.00008 0.00008 5.24632 R15 5.05939 -0.00005 0.00000 -0.00248 -0.00248 5.05691 R16 6.75847 -0.00001 0.00000 -0.00503 -0.00503 6.75344 R17 5.24702 0.00000 0.00000 0.00021 0.00021 5.24723 R18 2.03005 0.00004 0.00000 0.00010 0.00010 2.03015 R19 2.03348 -0.00006 0.00000 -0.00008 -0.00008 2.03340 R20 4.64144 -0.00002 0.00000 0.00150 0.00150 4.64294 R21 3.81639 -0.00003 0.00000 0.00127 0.00127 3.81766 R22 5.05846 0.00002 0.00000 -0.00056 -0.00056 5.05790 R23 4.52073 -0.00008 0.00000 -0.00063 -0.00063 4.52010 R24 6.04951 -0.00001 0.00000 -0.00383 -0.00383 6.04569 R25 4.52241 -0.00009 0.00000 -0.00199 -0.00199 4.52042 R26 5.24999 0.00003 0.00000 -0.00290 -0.00290 5.24708 R27 4.64110 0.00002 0.00000 0.00111 0.00111 4.64220 R28 6.75519 -0.00002 0.00000 -0.00256 -0.00256 6.75263 R29 6.04823 -0.00003 0.00000 -0.00355 -0.00355 6.04468 R30 2.03362 -0.00009 0.00000 -0.00030 -0.00030 2.03332 R31 2.62585 -0.00007 0.00000 -0.00070 -0.00070 2.62515 R32 2.03003 0.00004 0.00000 0.00002 0.00002 2.03006 R33 2.62582 -0.00034 0.00000 -0.00069 -0.00069 2.62513 R34 2.03295 0.00009 0.00000 0.00025 0.00025 2.03320 R35 2.03358 -0.00007 0.00000 -0.00031 -0.00031 2.03328 R36 2.03024 -0.00007 0.00000 -0.00033 -0.00033 2.02991 A1 1.98593 0.00003 0.00000 0.00013 0.00013 1.98606 A2 2.07688 0.00007 0.00000 0.00094 0.00094 2.07781 A3 2.07500 -0.00004 0.00000 -0.00070 -0.00070 2.07429 A4 2.10311 -0.00003 0.00000 -0.00016 -0.00016 2.10295 A5 2.06276 0.00006 0.00000 0.00027 0.00027 2.06303 A6 2.06303 -0.00003 0.00000 -0.00024 -0.00024 2.06279 A7 2.07443 0.00003 0.00000 0.00073 0.00073 2.07515 A8 2.07684 0.00000 0.00000 0.00059 0.00059 2.07743 A9 1.98632 0.00000 0.00000 -0.00013 -0.00013 1.98619 A10 2.07758 -0.00016 0.00000 -0.00079 -0.00079 2.07680 A11 1.98590 0.00007 0.00000 0.00061 0.00061 1.98651 A12 2.07415 0.00006 0.00000 0.00095 0.00095 2.07510 A13 2.10269 0.00000 0.00000 0.00030 0.00030 2.10300 A14 2.06337 -0.00004 0.00000 -0.00054 -0.00054 2.06282 A15 2.06329 0.00004 0.00000 -0.00043 -0.00043 2.06286 A16 2.07822 -0.00018 0.00000 -0.00192 -0.00192 2.07630 A17 2.07499 -0.00006 0.00000 -0.00064 -0.00064 2.07435 A18 1.98505 0.00019 0.00000 0.00180 0.00180 1.98685 D1 -3.10318 0.00011 0.00000 -0.00014 -0.00014 -3.10332 D2 -0.31569 0.00010 0.00000 -0.00060 -0.00060 -0.31629 D3 0.62570 -0.00003 0.00000 -0.00085 -0.00085 0.62486 D4 -2.86999 -0.00004 0.00000 -0.00131 -0.00131 -2.87130 D5 -0.62660 0.00006 0.00000 0.00211 0.00211 -0.62448 D6 3.10254 0.00002 0.00000 -0.00001 -0.00001 3.10253 D7 2.86915 0.00006 0.00000 0.00248 0.00248 2.87163 D8 0.31510 0.00002 0.00000 0.00035 0.00035 0.31545 D9 3.10260 0.00007 0.00000 -0.00024 -0.00024 3.10236 D10 0.31366 0.00007 0.00000 0.00197 0.00197 0.31563 D11 -0.62659 0.00005 0.00000 0.00138 0.00138 -0.62521 D12 2.86765 0.00005 0.00000 0.00359 0.00359 2.87125 D13 -3.10306 0.00003 0.00000 0.00029 0.00029 -3.10277 D14 0.62526 0.00004 0.00000 0.00109 0.00109 0.62635 D15 -0.31411 0.00001 0.00000 -0.00194 -0.00194 -0.31605 D16 -2.86897 0.00002 0.00000 -0.00114 -0.00114 -2.87011 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.006082 0.001800 NO RMS Displacement 0.001356 0.001200 NO Predicted change in Energy=-1.628197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233341 -0.054957 0.100220 2 1 0 -0.252270 0.192580 1.147248 3 1 0 0.752411 -0.057507 -0.326754 4 6 0 -1.309321 0.311156 -0.699231 5 6 0 -1.336927 -0.033048 -2.045099 6 1 0 -0.416704 -0.034904 -2.599470 7 1 0 -2.198064 0.230694 -2.633930 8 1 0 -2.239831 0.556518 -0.218235 9 1 0 -1.531296 -2.287643 -3.001958 10 6 0 -1.551208 -2.039851 -1.955082 11 6 0 -0.475564 -2.406062 -1.155911 12 1 0 -2.537231 -2.036535 -1.528724 13 6 0 -0.447384 -2.061239 0.189474 14 1 0 0.454750 -2.651954 -1.637224 15 1 0 0.414114 -2.325890 0.777249 16 1 0 -1.367518 -2.060462 0.743747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076058 0.000000 3 H 1.074254 1.801280 0.000000 4 C 1.389566 2.130939 2.127297 0.000000 5 C 2.412628 3.379122 2.705299 1.389460 0.000000 6 H 2.705984 3.757217 2.555891 2.127775 1.074309 7 H 3.378952 4.252632 3.756518 2.130587 1.076030 8 H 2.121630 2.438727 3.056520 1.075829 2.121381 9 H 4.036470 5.000333 4.164798 3.479307 2.456940 10 C 3.146561 4.036761 3.447869 2.676360 2.020217 11 C 2.676608 3.479560 2.776893 2.878711 2.676527 12 H 3.447901 4.165432 4.022814 2.776234 2.391931 13 C 2.019640 2.456644 2.391849 2.676002 3.146134 14 H 3.199465 4.042837 2.921830 3.573765 3.199240 15 H 2.456563 2.631284 2.545355 3.479114 4.035953 16 H 2.392182 2.546132 3.106751 2.776715 3.448044 6 7 8 9 10 6 H 0.000000 7 H 1.801381 0.000000 8 H 3.056771 2.437928 0.000000 9 H 2.545416 2.630977 4.042324 0.000000 10 C 2.392101 2.456548 3.198745 1.075987 0.000000 11 C 2.776637 3.479085 3.573339 2.129903 1.389171 12 H 3.106390 2.544965 2.920574 1.801494 1.074260 13 C 3.447489 4.036019 3.198709 3.378071 2.412054 14 H 2.921352 4.042339 4.423639 2.437130 2.121220 15 H 4.164265 4.999574 4.042608 4.250705 3.377861 16 H 4.022938 4.165082 2.921459 3.756161 2.705152 11 12 13 14 15 11 C 0.000000 12 H 2.127443 0.000000 13 C 1.389158 2.705601 0.000000 14 H 1.075922 3.056544 2.121230 0.000000 15 H 2.129568 3.756551 1.075964 2.436729 0.000000 16 H 2.126904 2.555959 1.074181 3.056067 1.801606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978802 1.204850 -0.256642 2 1 0 -1.303896 2.124362 0.198013 3 1 0 -0.825052 1.276545 -1.317416 4 6 0 -1.412255 -0.002320 0.277918 5 6 0 -0.974919 -1.207776 -0.257070 6 1 0 -0.820338 -1.279342 -1.317788 7 1 0 -1.296641 -2.128264 0.197943 8 1 0 -1.803666 -0.003286 1.280018 9 1 0 1.304284 -2.123398 -0.198549 10 6 0 0.978830 -1.204473 0.256867 11 6 0 1.412361 0.002295 -0.277510 12 1 0 0.824336 -1.276847 1.317493 13 6 0 0.974517 1.207578 0.256667 14 1 0 1.804296 0.002896 -1.279505 15 1 0 1.297262 2.127301 -0.199012 16 1 0 0.821022 1.279110 1.317415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905531 4.0350460 2.4721894 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 231.7709212547 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) = -231.619321999 A.U. after 11 cycles Convg = 0.2097D-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 -0.000094420 -0.000074125 -0.000131023 2 1 -0.000091007 0.000009592 -0.000061822 3 1 0.000004695 0.000006466 -0.000008225 4 6 0.000146539 0.000021636 -0.000153500 5 6 0.000008889 0.000079284 0.000179312 6 1 -0.000020526 0.000021795 0.000076785 7 1 0.000003590 0.000028388 0.000062489 8 1 0.000001582 0.000009695 0.000012703 9 1 -0.000027466 0.000008253 -0.000017758 10 6 -0.000002846 -0.000126001 -0.000073266 11 6 0.000022978 -0.000005420 -0.000222295 12 1 0.000028270 -0.000014515 0.000010070 13 6 0.000096127 -0.000026232 0.000148921 14 1 -0.000049397 0.000009533 0.000016375 15 1 -0.000011946 0.000012737 0.000089564 16 1 -0.000015063 0.000038915 0.000071669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222295 RMS 0.000074061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000283673 RMS 0.000067627 Search for a saddle point. Step number 23 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.06577 -0.00211 0.00867 0.00970 0.01385 Eigenvalues --- 0.01432 0.01599 0.01636 0.02021 0.02260 Eigenvalues --- 0.02425 0.02462 0.02721 0.03268 0.04099 Eigenvalues --- 0.04784 0.07522 0.08033 0.09735 0.10565 Eigenvalues --- 0.10615 0.10780 0.11225 0.11478 0.13259 Eigenvalues --- 0.14870 0.15674 0.18251 0.29305 0.29612 Eigenvalues --- 0.34448 0.34951 0.36241 0.36862 0.38103 Eigenvalues --- 0.38559 0.39060 0.39568 0.40476 0.42030 Eigenvalues --- 0.43318 0.501881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00968 -0.01264 -0.13709 0.11452 0.44332 R6 R7 R8 R9 R10 1 0.07025 0.20665 0.21298 -0.01917 0.16331 R11 R12 R13 R14 R15 1 0.00418 -0.08682 0.00483 0.08943 0.10265 R16 R17 R18 R19 R20 1 0.00634 -0.04643 0.01311 0.01671 -0.14309 R21 R22 R23 R24 R25 1 -0.35056 -0.06993 -0.15212 -0.04986 -0.14500 R26 R27 R28 R29 R30 1 0.11082 -0.13669 -0.00444 0.06286 0.01493 R31 R32 R33 R34 R35 1 0.14329 0.01437 -0.16475 0.01359 -0.01629 R36 A1 A2 A3 A4 1 -0.01112 0.03669 0.05254 0.04827 -0.00914 A5 A6 A7 A8 A9 1 0.04111 -0.02586 -0.07345 -0.04526 -0.02113 A10 A11 A12 A13 A14 1 -0.06124 -0.01593 -0.06725 -0.00896 -0.01993 A15 A16 A17 A18 D1 1 0.03137 0.02223 0.06293 0.05260 0.15733 D2 D3 D4 D5 D6 1 0.17149 -0.10652 -0.09235 -0.07267 0.19106 D7 D8 D9 D10 D11 1 -0.10013 0.16361 0.18374 0.16963 -0.08621 D12 D13 D14 D15 D16 1 -0.10032 0.16820 -0.10053 0.17212 -0.09661 RFO step: Lambda0=1.487068293D-07 Lambda=-2.11617646D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.009 Iteration 1 RMS(Cart)= 0.02414204 RMS(Int)= 0.00048740 Iteration 2 RMS(Cart)= 0.00041675 RMS(Int)= 0.00018376 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00003 0.00000 -0.00343 -0.00348 2.02998 R2 2.03005 0.00001 0.00000 0.00027 0.00030 2.03034 R3 2.62590 -0.00021 0.00000 -0.01334 -0.01317 2.61273 R4 5.05806 -0.00002 0.00000 -0.05834 -0.05813 4.99992 R5 3.81657 -0.00003 0.00000 -0.01062 -0.01069 3.80588 R6 6.04611 0.00001 0.00000 -0.15364 -0.15388 5.89223 R7 4.64223 0.00004 0.00000 -0.02987 -0.02956 4.61267 R8 4.64238 -0.00005 0.00000 -0.02090 -0.02082 4.62156 R9 5.24757 -0.00001 0.00000 -0.05580 -0.05589 5.19168 R10 2.62570 -0.00028 0.00000 -0.00884 -0.00865 2.61705 R11 2.03302 0.00000 0.00000 0.00087 0.00078 2.03380 R12 5.05759 0.00001 0.00000 -0.00931 -0.00921 5.04837 R13 5.43998 0.00001 0.00000 -0.04196 -0.04165 5.39833 R14 5.24632 -0.00001 0.00000 0.02591 0.02557 5.27190 R15 5.05691 0.00004 0.00000 -0.01067 -0.01062 5.04629 R16 6.75344 -0.00002 0.00000 -0.12723 -0.12785 6.62559 R17 5.24723 0.00002 0.00000 0.00141 0.00117 5.24840 R18 2.03015 -0.00005 0.00000 -0.00303 -0.00305 2.02710 R19 2.03340 -0.00004 0.00000 -0.00048 -0.00048 2.03292 R20 4.64294 0.00006 0.00000 -0.02332 -0.02310 4.61985 R21 3.81766 0.00005 0.00000 -0.02535 -0.02529 3.79237 R22 5.05790 -0.00001 0.00000 -0.03631 -0.03629 5.02161 R23 4.52010 0.00000 0.00000 0.00183 0.00182 4.52192 R24 6.04569 0.00002 0.00000 -0.10770 -0.10767 5.93802 R25 4.52042 0.00001 0.00000 -0.02364 -0.02351 4.49690 R26 5.24708 -0.00004 0.00000 -0.03235 -0.03255 5.21454 R27 4.64220 0.00002 0.00000 0.00201 0.00203 4.64423 R28 6.75263 0.00002 0.00000 -0.05907 -0.05892 6.69371 R29 6.04468 0.00000 0.00000 -0.05388 -0.05390 5.99078 R30 2.03332 -0.00002 0.00000 0.00208 0.00195 2.03527 R31 2.62515 0.00003 0.00000 0.00559 0.00569 2.63084 R32 2.03006 -0.00002 0.00000 -0.00156 -0.00145 2.02861 R33 2.62513 0.00026 0.00000 0.00625 0.00633 2.63145 R34 2.03320 -0.00005 0.00000 -0.00684 -0.00629 2.02691 R35 2.03328 0.00001 0.00000 0.00148 0.00130 2.03458 R36 2.02991 0.00005 0.00000 0.00220 0.00227 2.03217 A1 1.98606 0.00007 0.00000 0.01136 0.01134 1.99740 A2 2.07781 -0.00016 0.00000 -0.02466 -0.02463 2.05318 A3 2.07429 0.00005 0.00000 0.01046 0.01047 2.08477 A4 2.10295 0.00002 0.00000 0.00162 0.00148 2.10443 A5 2.06303 -0.00003 0.00000 -0.00821 -0.00832 2.05472 A6 2.06279 0.00000 0.00000 -0.00225 -0.00241 2.06038 A7 2.07515 -0.00005 0.00000 -0.01296 -0.01300 2.06215 A8 2.07743 -0.00006 0.00000 -0.00557 -0.00574 2.07169 A9 1.98619 0.00006 0.00000 0.00445 0.00424 1.99043 A10 2.07680 0.00009 0.00000 0.01186 0.01190 2.08870 A11 1.98651 -0.00001 0.00000 -0.00290 -0.00299 1.98352 A12 2.07510 -0.00006 0.00000 -0.01138 -0.01134 2.06376 A13 2.10300 0.00001 0.00000 0.00307 0.00268 2.10568 A14 2.06282 -0.00001 0.00000 -0.00533 -0.00552 2.05730 A15 2.06286 0.00000 0.00000 -0.00895 -0.00892 2.05394 A16 2.07630 0.00011 0.00000 0.01567 0.01562 2.09193 A17 2.07435 0.00004 0.00000 0.00497 0.00486 2.07921 A18 1.98685 -0.00009 0.00000 -0.00631 -0.00654 1.98030 D1 -3.10332 -0.00002 0.00000 0.00942 0.00954 -3.09378 D2 -0.31629 -0.00004 0.00000 -0.01883 -0.01883 -0.33512 D3 0.62486 0.00004 0.00000 0.01088 0.01101 0.63587 D4 -2.87130 0.00002 0.00000 -0.01736 -0.01735 -2.88865 D5 -0.62448 -0.00005 0.00000 -0.01652 -0.01663 -0.64112 D6 3.10253 0.00000 0.00000 0.00790 0.00774 3.11026 D7 2.87163 -0.00004 0.00000 0.01291 0.01299 2.88461 D8 0.31545 0.00002 0.00000 0.03732 0.03736 0.35281 D9 3.10236 -0.00005 0.00000 0.01661 0.01650 3.11887 D10 0.31563 -0.00004 0.00000 0.05364 0.05341 0.36904 D11 -0.62521 -0.00002 0.00000 0.01123 0.01102 -0.61419 D12 2.87125 -0.00001 0.00000 0.04825 0.04793 2.91917 D13 -3.10277 0.00004 0.00000 -0.00510 -0.00490 -3.10768 D14 0.62635 -0.00005 0.00000 -0.02919 -0.02911 0.59724 D15 -0.31605 0.00003 0.00000 -0.04141 -0.04107 -0.35712 D16 -2.87011 -0.00006 0.00000 -0.06550 -0.06528 -2.93540 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.135002 0.001800 NO RMS Displacement 0.024009 0.001200 NO Predicted change in Energy=-1.136088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221044 -0.068661 0.083076 2 1 0 -0.254210 0.189018 1.125402 3 1 0 0.766245 -0.081317 -0.340553 4 6 0 -1.293939 0.305585 -0.704582 5 6 0 -1.340809 -0.044600 -2.043641 6 1 0 -0.423310 -0.043817 -2.599401 7 1 0 -2.203444 0.237097 -2.621392 8 1 0 -2.220658 0.539733 -0.209949 9 1 0 -1.537238 -2.282172 -3.008696 10 6 0 -1.552423 -2.038481 -1.959719 11 6 0 -0.474171 -2.393794 -1.153929 12 1 0 -2.535385 -2.052972 -1.528488 13 6 0 -0.460505 -2.064989 0.199131 14 1 0 0.468221 -2.580514 -1.630884 15 1 0 0.393590 -2.318328 0.803716 16 1 0 -1.386304 -2.060889 0.746231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074217 0.000000 3 H 1.074412 1.806498 0.000000 4 C 1.382595 2.107953 2.127573 0.000000 5 C 2.403618 3.358290 2.709526 1.384885 0.000000 6 H 2.690207 3.735903 2.553202 2.114336 1.072695 7 H 3.367127 4.223777 3.758013 2.122746 1.075774 8 H 2.110560 2.402724 3.053580 1.076242 2.116131 9 H 4.023810 4.984346 4.155572 3.473416 2.444717 10 C 3.134608 4.020582 3.439245 2.671484 2.006834 11 C 2.645845 3.451760 2.747319 2.856673 2.657322 12 H 3.448304 4.156129 4.024844 2.789767 2.392896 13 C 2.013985 2.445625 2.393978 2.670381 3.144350 14 H 3.118036 3.973579 2.828385 3.506110 3.142263 15 H 2.440922 2.609580 2.540166 3.465204 4.035520 16 H 2.401370 2.547055 3.119819 2.777335 3.442511 6 7 8 9 10 6 H 0.000000 7 H 1.802297 0.000000 8 H 3.046387 2.430420 0.000000 9 H 2.533494 2.634493 4.032765 0.000000 10 C 2.379659 2.457620 3.186757 1.077019 0.000000 11 C 2.759415 3.473531 3.542160 2.140731 1.392182 12 H 3.105547 2.559110 2.925699 1.799957 1.073492 13 C 3.452289 4.036433 3.170184 3.390675 2.419425 14 H 2.857916 4.007222 4.357186 2.451374 2.117766 15 H 4.173959 5.000615 4.003789 4.273627 3.391437 16 H 4.023580 4.158046 2.893728 3.764469 2.711137 11 12 13 14 15 11 C 0.000000 12 H 2.122512 0.000000 13 C 1.392505 2.699989 0.000000 14 H 1.072592 3.051300 2.115952 0.000000 15 H 2.142680 3.753463 1.076653 2.449814 0.000000 16 H 2.133875 2.548489 1.075379 3.059404 1.799334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899765 -1.247612 0.264242 2 1 0 -1.182025 -2.173291 -0.202010 3 1 0 -0.740580 -1.314381 1.324697 4 6 0 -1.402666 -0.078199 -0.275323 5 6 0 -1.033554 1.152178 0.242205 6 1 0 -0.894537 1.234080 1.302696 7 1 0 -1.420087 2.043736 -0.219320 8 1 0 -1.774232 -0.111770 -1.284832 9 1 0 1.175191 2.199445 0.205934 10 6 0 0.909140 1.260347 -0.249346 11 6 0 1.393651 0.071522 0.289276 12 1 0 0.777269 1.319580 -1.313060 13 6 0 1.040780 -1.155432 -0.266725 14 1 0 1.720063 0.080183 1.310958 15 1 0 1.397467 -2.068312 0.178928 16 1 0 0.895959 -1.226088 -1.329963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890426 4.0844271 2.4936989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3675861854 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) = -231.618723046 A.U. after 14 cycles Convg = 0.3844D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001209195 0.002432821 0.004813302 2 1 0.002611441 -0.000199053 0.001936747 3 1 -0.000288917 -0.000046776 0.000381316 4 6 -0.005420587 0.000422597 0.002154600 5 6 -0.000331180 0.000582263 -0.004391944 6 1 0.000610378 0.000084018 -0.001973568 7 1 -0.000079999 -0.000952164 -0.000867992 8 1 0.000171993 0.001401129 -0.000294312 9 1 0.001323698 0.000163216 0.001061298 10 6 0.001053612 0.000924446 0.002353274 11 6 -0.001647614 -0.001015894 0.003395178 12 1 -0.001103058 -0.000121666 -0.000012159 13 6 -0.000452493 0.000118485 -0.004603073 14 1 0.001940894 -0.003029094 -0.001011549 15 1 0.000205997 -0.000488183 -0.001843024 16 1 0.000196641 -0.000276146 -0.001098095 ------------------------------------------------------------------- Cartesian Forces: Max 0.005420587 RMS 0.001885450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006400966 RMS 0.001659371 Search for a saddle point. Step number 24 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 18 19 20 21 22 23 24 Eigenvalues --- -0.06536 -0.00279 0.00661 0.00995 0.01380 Eigenvalues --- 0.01438 0.01634 0.01644 0.02024 0.02256 Eigenvalues --- 0.02450 0.02474 0.02881 0.03296 0.04116 Eigenvalues --- 0.04855 0.07532 0.08105 0.10208 0.10606 Eigenvalues --- 0.10854 0.10932 0.11238 0.12066 0.13643 Eigenvalues --- 0.14917 0.15727 0.18223 0.29527 0.29782 Eigenvalues --- 0.34632 0.35044 0.36802 0.37263 0.38171 Eigenvalues --- 0.38572 0.39073 0.39588 0.40483 0.42956 Eigenvalues --- 0.43736 0.503581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00810 -0.01351 -0.13481 0.10752 0.43756 R6 R7 R8 R9 R10 1 0.04264 0.19957 0.20705 -0.03094 0.16592 R11 R12 R13 R14 R15 1 0.00179 -0.09234 -0.00793 0.09040 0.09474 R16 R17 R18 R19 R20 1 -0.02205 -0.05541 0.01341 0.01675 -0.14967 R21 R22 R23 R24 R25 1 -0.35567 -0.08071 -0.15037 -0.07307 -0.14613 R26 R27 R28 R29 R30 1 0.10167 -0.14243 -0.02386 0.04864 0.01403 R31 R32 R33 R34 R35 1 0.13970 0.01526 -0.16832 0.01330 -0.01669 R36 A1 A2 A3 A4 1 -0.01039 0.03556 0.06105 0.04586 -0.00819 A5 A6 A7 A8 A9 1 0.03861 -0.02492 -0.07410 -0.04759 -0.02543 A10 A11 A12 A13 A14 1 -0.06459 -0.01493 -0.06617 -0.00693 -0.02364 A15 A16 A17 A18 D1 1 0.03046 0.01889 0.06354 0.05039 0.15557 D2 D3 D4 D5 D6 1 0.16625 -0.11227 -0.10160 -0.07033 0.19145 D7 D8 D9 D10 D11 1 -0.09461 0.16718 0.18444 0.17805 -0.08518 D12 D13 D14 D15 D16 1 -0.09156 0.16877 -0.10675 0.16340 -0.11212 RFO step: Lambda0=1.698745028D-05 Lambda=-2.84305668D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.052 Iteration 1 RMS(Cart)= 0.02755441 RMS(Int)= 0.00058551 Iteration 2 RMS(Cart)= 0.00052908 RMS(Int)= 0.00021863 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00021863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00103 0.00000 0.00349 0.00370 2.03368 R2 2.03034 -0.00049 0.00000 -0.00061 -0.00061 2.02973 R3 2.61273 0.00550 0.00000 0.01192 0.01194 2.62467 R4 4.99992 0.00114 0.00000 -0.00787 -0.00751 4.99241 R5 3.80588 -0.00052 0.00000 0.02473 0.02468 3.83056 R6 5.89223 0.00159 0.00000 -0.09133 -0.09117 5.80107 R7 4.61267 -0.00081 0.00000 0.00655 0.00662 4.61930 R8 4.62156 0.00123 0.00000 0.03585 0.03549 4.65705 R9 5.19168 0.00025 0.00000 -0.04296 -0.04294 5.14874 R10 2.61705 0.00603 0.00000 0.00920 0.00911 2.62617 R11 2.03380 -0.00077 0.00000 -0.00122 -0.00118 2.03262 R12 5.04837 -0.00017 0.00000 0.04699 0.04719 5.09557 R13 5.39833 0.00020 0.00000 0.02100 0.02158 5.41991 R14 5.27190 -0.00018 0.00000 0.07526 0.07520 5.34709 R15 5.04629 -0.00033 0.00000 0.06250 0.06272 5.10901 R16 6.62559 0.00144 0.00000 -0.07196 -0.07280 6.55279 R17 5.24840 -0.00087 0.00000 0.09253 0.09231 5.34071 R18 2.02710 0.00121 0.00000 0.00245 0.00255 2.02965 R19 2.03292 0.00026 0.00000 0.00188 0.00185 2.03477 R20 4.61985 -0.00110 0.00000 0.01964 0.01960 4.63945 R21 3.79237 -0.00035 0.00000 0.03706 0.03714 3.82951 R22 5.02161 0.00032 0.00000 -0.00239 -0.00204 5.01957 R23 4.52192 0.00031 0.00000 0.06386 0.06370 4.58562 R24 5.93802 0.00016 0.00000 -0.09438 -0.09468 5.84333 R25 4.49690 0.00015 0.00000 0.00097 0.00073 4.49764 R26 5.21454 0.00086 0.00000 -0.04247 -0.04238 5.17216 R27 4.64423 0.00004 0.00000 0.05230 0.05235 4.69658 R28 6.69371 -0.00005 0.00000 0.07140 0.07130 6.76501 R29 5.99078 0.00138 0.00000 0.12014 0.12020 6.11098 R30 2.03527 -0.00040 0.00000 -0.00084 -0.00081 2.03446 R31 2.63084 -0.00263 0.00000 -0.01047 -0.01042 2.62042 R32 2.02861 0.00089 0.00000 0.00115 0.00126 2.02987 R33 2.63145 -0.00640 0.00000 -0.01408 -0.01426 2.61719 R34 2.02691 0.00066 0.00000 -0.00041 0.00022 2.02712 R35 2.03458 -0.00028 0.00000 -0.00169 -0.00173 2.03284 R36 2.03217 -0.00047 0.00000 0.00061 0.00067 2.03285 A1 1.99740 -0.00200 0.00000 -0.01327 -0.01322 1.98418 A2 2.05318 0.00442 0.00000 0.02133 0.02116 2.07434 A3 2.08477 -0.00128 0.00000 -0.01007 -0.01003 2.07473 A4 2.10443 -0.00010 0.00000 -0.00426 -0.00447 2.09995 A5 2.05472 -0.00024 0.00000 0.00629 0.00630 2.06102 A6 2.06038 0.00044 0.00000 0.00278 0.00291 2.06329 A7 2.06215 0.00132 0.00000 0.00557 0.00544 2.06759 A8 2.07169 0.00116 0.00000 0.00370 0.00375 2.07544 A9 1.99043 -0.00127 0.00000 -0.00739 -0.00737 1.98306 A10 2.08870 -0.00263 0.00000 -0.00659 -0.00662 2.08208 A11 1.98352 0.00059 0.00000 0.00510 0.00509 1.98861 A12 2.06376 0.00153 0.00000 0.00474 0.00468 2.06843 A13 2.10568 0.00049 0.00000 0.01033 0.01004 2.11571 A14 2.05730 0.00031 0.00000 -0.00689 -0.00674 2.05057 A15 2.05394 -0.00069 0.00000 -0.01504 -0.01520 2.03873 A16 2.09193 -0.00266 0.00000 -0.00655 -0.00660 2.08532 A17 2.07921 -0.00013 0.00000 0.00979 0.00979 2.08900 A18 1.98030 0.00155 0.00000 0.00499 0.00489 1.98519 D1 -3.09378 0.00058 0.00000 0.00162 0.00131 -3.09247 D2 -0.33512 0.00094 0.00000 0.01614 0.01594 -0.31918 D3 0.63587 -0.00084 0.00000 0.00942 0.00937 0.64524 D4 -2.88865 -0.00048 0.00000 0.02394 0.02400 -2.86466 D5 -0.64112 0.00083 0.00000 -0.00274 -0.00281 -0.64392 D6 3.11026 -0.00081 0.00000 -0.00346 -0.00345 3.10681 D7 2.88461 0.00062 0.00000 -0.01805 -0.01818 2.86644 D8 0.35281 -0.00102 0.00000 -0.01877 -0.01882 0.33399 D9 3.11887 0.00050 0.00000 0.00928 0.00950 3.12836 D10 0.36904 0.00035 0.00000 0.04554 0.04538 0.41442 D11 -0.61419 -0.00020 0.00000 0.01693 0.01695 -0.59724 D12 2.91917 -0.00036 0.00000 0.05319 0.05283 2.97200 D13 -3.10768 -0.00103 0.00000 0.00090 0.00069 -3.10699 D14 0.59724 0.00092 0.00000 -0.01680 -0.01692 0.58032 D15 -0.35712 -0.00066 0.00000 -0.03353 -0.03317 -0.39029 D16 -2.93540 0.00129 0.00000 -0.05123 -0.05078 -2.98618 Item Value Threshold Converged? Maximum Force 0.006401 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.130368 0.001800 NO RMS Displacement 0.027513 0.001200 NO Predicted change in Energy=-2.721410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232159 -0.071943 0.092178 2 1 0 -0.244290 0.184913 1.137182 3 1 0 0.753538 -0.101307 -0.333502 4 6 0 -1.296576 0.323620 -0.707590 5 6 0 -1.340755 -0.041569 -2.047728 6 1 0 -0.420969 -0.067993 -2.601679 7 1 0 -2.192230 0.249785 -2.638916 8 1 0 -2.217419 0.599549 -0.225037 9 1 0 -1.535825 -2.295640 -3.000919 10 6 0 -1.560837 -2.053801 -1.952144 11 6 0 -0.478709 -2.389142 -1.152524 12 1 0 -2.544601 -2.081791 -1.521741 13 6 0 -0.461977 -2.083132 0.198101 14 1 0 0.472675 -2.511526 -1.632721 15 1 0 0.405373 -2.327591 0.785596 16 1 0 -1.380625 -2.091534 0.757766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076177 0.000000 3 H 1.074088 1.800137 0.000000 4 C 1.388914 2.128317 2.126845 0.000000 5 C 2.410208 3.375972 2.707065 1.389707 0.000000 6 H 2.700468 3.751568 2.554448 2.123116 1.074042 7 H 3.377019 4.249423 3.757093 2.130180 1.076754 8 H 2.119619 2.433271 3.054431 1.075615 2.121739 9 H 4.026366 4.994506 4.143838 3.489574 2.455089 10 C 3.142037 4.035972 3.433448 2.696457 2.026487 11 C 2.641871 3.453038 2.724595 2.868092 2.656240 12 H 3.462890 4.183211 4.026406 2.829560 2.426605 13 C 2.027046 2.464404 2.384891 2.703570 3.159744 14 H 3.069794 3.931563 2.752455 3.467589 3.092159 15 H 2.444427 2.618845 2.515937 3.486424 4.037646 16 H 2.416760 2.572435 3.115528 2.826182 3.474873 6 7 8 9 10 6 H 0.000000 7 H 1.799926 0.000000 8 H 3.053076 2.439218 0.000000 9 H 2.522837 2.653508 4.068442 0.000000 10 C 2.380047 2.485321 3.233306 1.076588 0.000000 11 C 2.736990 3.479863 3.579892 2.131384 1.386667 12 H 3.119528 2.609309 2.996344 1.803144 1.074161 13 C 3.449816 4.060166 3.233791 3.381130 2.414934 14 H 2.776388 3.967239 4.347065 2.439804 2.108723 15 H 4.154786 5.011755 4.058148 4.255228 3.381739 16 H 4.037515 4.204513 2.984637 3.767421 2.716157 11 12 13 14 15 11 C 0.000000 12 H 2.121013 0.000000 13 C 1.384959 2.700960 0.000000 14 H 1.072706 3.049745 2.099764 0.000000 15 H 2.131126 3.753208 1.075735 2.426236 0.000000 16 H 2.133362 2.559510 1.075737 3.053775 1.801745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850982 -1.284523 0.251495 2 1 0 -1.091805 -2.232419 -0.197566 3 1 0 -0.676535 -1.340373 1.309849 4 6 0 -1.416716 -0.130475 -0.275001 5 6 0 -1.081696 1.114604 0.243483 6 1 0 -0.922102 1.202231 1.301980 7 1 0 -1.508789 1.996493 -0.202905 8 1 0 -1.824001 -0.174378 -1.269556 9 1 0 1.101879 2.236268 0.207003 10 6 0 0.873967 1.291964 -0.257094 11 6 0 1.382920 0.125244 0.292977 12 1 0 0.756551 1.347440 -1.323376 13 6 0 1.102301 -1.112146 -0.262208 14 1 0 1.643226 0.140896 1.333503 15 1 0 1.485447 -2.001636 0.205992 16 1 0 0.977371 -1.202524 -1.326836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854136 4.0421708 2.4761587 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 231.8859986888 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) = -231.618284237 A.U. after 13 cycles Convg = 0.4098D-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 0.000425460 0.003400420 0.001798719 2 1 0.000158787 -0.000024653 0.000069750 3 1 0.000150442 0.000088374 0.000015681 4 6 -0.001702201 -0.003958956 0.002000669 5 6 0.000250088 0.001166197 -0.001382422 6 1 0.000090895 0.000318922 -0.000635528 7 1 -0.000078037 -0.001401582 0.000263900 8 1 -0.000156520 0.000350324 -0.000059958 9 1 0.000543918 0.000980002 0.000577956 10 6 -0.001464995 0.002056512 -0.000167106 11 6 0.001178885 -0.000475229 0.000289426 12 1 -0.000549242 0.000446851 -0.000202372 13 6 -0.001325015 0.003614084 0.001496035 14 1 0.001887072 -0.005693342 -0.001817578 15 1 0.000303340 -0.000069006 -0.000714866 16 1 0.000287123 -0.000798919 -0.001532306 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693342 RMS 0.001540418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002160864 RMS 0.000692437 Search for a saddle point. Step number 25 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 19 20 21 22 23 24 25 Eigenvalues --- -0.06516 0.00469 0.00655 0.01024 0.01382 Eigenvalues --- 0.01440 0.01632 0.01657 0.02026 0.02259 Eigenvalues --- 0.02451 0.02488 0.02988 0.03305 0.04111 Eigenvalues --- 0.04861 0.07553 0.08078 0.10221 0.10594 Eigenvalues --- 0.10894 0.10966 0.11206 0.12099 0.13625 Eigenvalues --- 0.14874 0.15777 0.18249 0.29501 0.29798 Eigenvalues --- 0.34542 0.35102 0.36827 0.37361 0.38181 Eigenvalues --- 0.38550 0.39070 0.39609 0.40502 0.43019 Eigenvalues --- 0.43978 0.503431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00907 -0.01359 -0.13758 0.10981 0.43239 R6 R7 R8 R9 R10 1 0.04883 0.19532 0.20449 -0.02674 0.16608 R11 R12 R13 R14 R15 1 0.00108 -0.10015 -0.01150 0.07989 0.08581 R16 R17 R18 R19 R20 1 -0.01539 -0.06739 0.01240 0.01724 -0.15235 R21 R22 R23 R24 R25 1 -0.36069 -0.08267 -0.15792 -0.06171 -0.14344 R26 R27 R28 R29 R30 1 0.10486 -0.15229 -0.03491 0.03628 0.01369 R31 R32 R33 R34 R35 1 0.13985 0.01598 -0.16625 0.01307 -0.01585 R36 A1 A2 A3 A4 1 -0.01060 0.03674 0.06066 0.04656 -0.00700 A5 A6 A7 A8 A9 1 0.03642 -0.02482 -0.07276 -0.04792 -0.02491 A10 A11 A12 A13 A14 1 -0.06430 -0.01512 -0.06577 -0.00805 -0.02512 A15 A16 A17 A18 D1 1 0.03419 0.01788 0.06077 0.04804 0.15607 D2 D3 D4 D5 D6 1 0.16484 -0.11445 -0.10568 -0.06945 0.19253 D7 D8 D9 D10 D11 1 -0.09089 0.17109 0.18297 0.17216 -0.08865 D12 D13 D14 D15 D16 1 -0.09946 0.16693 -0.10463 0.16393 -0.10763 RFO step: Lambda0=1.522546302D-06 Lambda=-1.79000136D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.02502852 RMS(Int)= 0.00063337 Iteration 2 RMS(Cart)= 0.00055901 RMS(Int)= 0.00024804 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00024804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03368 0.00008 0.00000 0.00048 0.00044 2.03412 R2 2.02973 -0.00006 0.00000 0.00016 0.00016 2.02989 R3 2.62467 0.00058 0.00000 0.00277 0.00275 2.62742 R4 4.99241 0.00062 0.00000 0.03309 0.03342 5.02583 R5 3.83056 -0.00004 0.00000 -0.01782 -0.01800 3.81256 R6 5.80107 0.00216 0.00000 0.13995 0.13981 5.94088 R7 4.61930 0.00002 0.00000 0.00714 0.00725 4.62655 R8 4.65705 -0.00004 0.00000 -0.01718 -0.01712 4.63993 R9 5.14874 0.00071 0.00000 0.05493 0.05493 5.20367 R10 2.62617 0.00105 0.00000 0.00108 0.00116 2.62732 R11 2.03262 0.00048 0.00000 -0.00063 -0.00082 2.03180 R12 5.09557 -0.00060 0.00000 -0.03076 -0.03059 5.06498 R13 5.41991 -0.00032 0.00000 0.00346 0.00395 5.42386 R14 5.34709 -0.00047 0.00000 -0.06635 -0.06661 5.28048 R15 5.10901 -0.00111 0.00000 -0.04294 -0.04280 5.06620 R16 6.55279 0.00142 0.00000 0.11559 0.11451 6.66731 R17 5.34071 -0.00075 0.00000 -0.07098 -0.07133 5.26938 R18 2.02965 0.00007 0.00000 0.00084 0.00085 2.03050 R19 2.03477 0.00032 0.00000 -0.00090 -0.00087 2.03390 R20 4.63945 -0.00063 0.00000 -0.00442 -0.00424 4.63521 R21 3.82951 -0.00051 0.00000 -0.01501 -0.01491 3.81459 R22 5.01957 0.00011 0.00000 0.01661 0.01688 5.03645 R23 4.58562 -0.00025 0.00000 -0.04496 -0.04511 4.54051 R24 5.84333 0.00108 0.00000 0.11636 0.11627 5.95961 R25 4.49764 0.00029 0.00000 0.01186 0.01180 4.50944 R26 5.17216 0.00065 0.00000 0.04556 0.04563 5.21779 R27 4.69658 -0.00130 0.00000 -0.04145 -0.04150 4.65508 R28 6.76501 0.00010 0.00000 -0.02473 -0.02472 6.74030 R29 6.11098 -0.00059 0.00000 -0.06142 -0.06115 6.04983 R30 2.03446 -0.00040 0.00000 -0.00088 -0.00099 2.03347 R31 2.62042 0.00129 0.00000 0.00096 0.00100 2.62142 R32 2.02987 0.00070 0.00000 -0.00024 -0.00008 2.02979 R33 2.61719 0.00019 0.00000 0.00271 0.00281 2.62000 R34 2.02712 0.00042 0.00000 0.00267 0.00356 2.03068 R35 2.03284 -0.00014 0.00000 0.00009 0.00002 2.03287 R36 2.03285 -0.00081 0.00000 -0.00198 -0.00188 2.03097 A1 1.98418 0.00003 0.00000 -0.00130 -0.00131 1.98287 A2 2.07434 0.00033 0.00000 0.00661 0.00664 2.08097 A3 2.07473 -0.00013 0.00000 -0.00268 -0.00268 2.07205 A4 2.09995 -0.00009 0.00000 0.00152 0.00119 2.10115 A5 2.06102 0.00048 0.00000 0.00016 0.00019 2.06121 A6 2.06329 -0.00012 0.00000 -0.00054 -0.00032 2.06297 A7 2.06759 0.00060 0.00000 0.00501 0.00494 2.07253 A8 2.07544 -0.00008 0.00000 0.00191 0.00187 2.07731 A9 1.98306 -0.00010 0.00000 0.00060 0.00059 1.98365 A10 2.08208 -0.00076 0.00000 -0.00491 -0.00487 2.07721 A11 1.98861 -0.00012 0.00000 -0.00049 -0.00057 1.98804 A12 2.06843 0.00101 0.00000 0.00390 0.00386 2.07229 A13 2.11571 -0.00049 0.00000 -0.00677 -0.00726 2.10845 A14 2.05057 0.00002 0.00000 0.00748 0.00746 2.05802 A15 2.03873 0.00071 0.00000 0.01342 0.01345 2.05218 A16 2.08532 -0.00052 0.00000 -0.00738 -0.00754 2.07779 A17 2.08900 -0.00143 0.00000 -0.00816 -0.00825 2.08075 A18 1.98519 0.00112 0.00000 0.00197 0.00172 1.98691 D1 -3.09247 -0.00047 0.00000 -0.00965 -0.00953 -3.10199 D2 -0.31918 0.00033 0.00000 -0.00634 -0.00639 -0.32557 D3 0.64524 -0.00089 0.00000 -0.01395 -0.01387 0.63137 D4 -2.86466 -0.00009 0.00000 -0.01064 -0.01073 -2.87539 D5 -0.64392 0.00083 0.00000 0.01089 0.01080 -0.63312 D6 3.10681 0.00014 0.00000 -0.00240 -0.00248 3.10433 D7 2.86644 -0.00009 0.00000 0.00743 0.00756 2.87400 D8 0.33399 -0.00078 0.00000 -0.00586 -0.00572 0.32826 D9 3.12836 -0.00007 0.00000 -0.01738 -0.01732 3.11104 D10 0.41442 -0.00087 0.00000 -0.05743 -0.05776 0.35666 D11 -0.59724 0.00014 0.00000 -0.02027 -0.02039 -0.61763 D12 2.97200 -0.00066 0.00000 -0.06033 -0.06083 2.91118 D13 -3.10699 -0.00036 0.00000 0.00109 0.00098 -3.10600 D14 0.58032 0.00096 0.00000 0.02801 0.02801 0.60833 D15 -0.39029 0.00028 0.00000 0.03954 0.03991 -0.35038 D16 -2.98618 0.00160 0.00000 0.06646 0.06694 -2.91924 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.156151 0.001800 NO RMS Displacement 0.025231 0.001200 NO Predicted change in Energy=-8.958450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.231757 -0.063514 0.097488 2 1 0 -0.242332 0.187043 1.144280 3 1 0 0.752698 -0.075448 -0.332102 4 6 0 -1.304987 0.313814 -0.701845 5 6 0 -1.338351 -0.038126 -2.046467 6 1 0 -0.418215 -0.047154 -2.601270 7 1 0 -2.195816 0.235410 -2.636674 8 1 0 -2.232427 0.564501 -0.219112 9 1 0 -1.530205 -2.289528 -3.000846 10 6 0 -1.554841 -2.042934 -1.953705 11 6 0 -0.478636 -2.397486 -1.153459 12 1 0 -2.540656 -2.052593 -1.527323 13 6 0 -0.455286 -2.066352 0.192661 14 1 0 0.462262 -2.594158 -1.633849 15 1 0 0.408011 -2.326138 0.779568 16 1 0 -1.374845 -2.066439 0.748975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076412 0.000000 3 H 1.074171 1.799636 0.000000 4 C 1.390372 2.133890 2.126571 0.000000 5 C 2.412828 3.381246 2.704242 1.390318 0.000000 6 H 2.705241 3.756984 2.553617 2.127082 1.074494 7 H 3.379723 4.256061 3.755185 2.131499 1.076296 8 H 2.120688 2.441678 3.055041 1.075183 2.121735 9 H 4.029985 4.997409 4.151625 3.480448 2.452847 10 C 3.142618 4.036458 3.438799 2.680269 2.018596 11 C 2.659557 3.466300 2.753665 2.870184 2.665174 12 H 3.453615 4.175611 4.022914 2.794311 2.402733 13 C 2.017519 2.455345 2.387112 2.680918 3.147570 14 H 3.143779 3.993686 2.850052 3.528186 3.153689 15 H 2.448265 2.621457 2.533816 3.478260 4.033764 16 H 2.396413 2.552849 3.107928 2.788434 3.453967 6 7 8 9 10 6 H 0.000000 7 H 1.800267 0.000000 8 H 3.056168 2.440132 0.000000 9 H 2.534644 2.636469 4.046806 0.000000 10 C 2.386293 2.463361 3.204163 1.076067 0.000000 11 C 2.761135 3.475741 3.566813 2.128449 1.387198 12 H 3.111254 2.566034 2.942040 1.802338 1.074117 13 C 3.447403 4.041372 3.201433 3.376944 2.411733 14 H 2.863280 4.009674 4.386337 2.435448 2.115386 15 H 4.160106 5.001215 4.040429 4.248477 3.376947 16 H 4.027008 4.175539 2.931636 3.759663 2.708770 11 12 13 14 15 11 C 0.000000 12 H 2.123830 0.000000 13 C 1.386446 2.703202 0.000000 14 H 1.074589 3.053221 2.111068 0.000000 15 H 2.127869 3.753826 1.075746 2.428859 0.000000 16 H 2.128859 2.557507 1.074744 3.054717 1.801931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936461 -1.231491 0.255487 2 1 0 -1.234312 -2.163965 -0.192220 3 1 0 -0.776273 -1.295089 1.315741 4 6 0 -1.413378 -0.039326 -0.277828 5 6 0 -1.007108 1.180299 0.251742 6 1 0 -0.852415 1.257390 1.312244 7 1 0 -1.362716 2.090151 -0.200060 8 1 0 -1.805028 -0.053304 -1.279044 9 1 0 1.241610 2.158818 0.204585 10 6 0 0.945833 1.232484 -0.256220 11 6 0 1.400539 0.037739 0.282431 12 1 0 0.807000 1.299952 -1.319188 13 6 0 1.013499 -1.178298 -0.259499 14 1 0 1.740344 0.042538 1.301868 15 1 0 1.356403 -2.088106 0.200822 16 1 0 0.867839 -1.256830 -1.321426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880783 4.0524048 2.4794602 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 231.9741215995 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) = -231.619146557 A.U. after 13 cycles Convg = 0.3657D-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 -0.000095998 0.001466770 -0.000129041 2 1 -0.000512949 0.000068504 -0.000313923 3 1 0.000181668 0.000068399 -0.000042713 4 6 0.000217789 -0.001498606 0.000697538 5 6 0.000245862 0.000855854 0.000212710 6 1 -0.000061015 0.000151546 0.000018819 7 1 -0.000114612 -0.000465629 0.000273257 8 1 -0.000421428 0.000521968 0.000063382 9 1 0.000010163 0.000388063 0.000050951 10 6 -0.000989012 0.000541995 -0.000649293 11 6 0.001328959 -0.000707573 -0.000587124 12 1 -0.000309380 0.000187384 -0.000116535 13 6 -0.000294043 0.001374118 0.001698293 14 1 0.000592203 -0.002448050 -0.000724622 15 1 0.000124694 0.000032763 0.000043002 16 1 0.000097096 -0.000537506 -0.000494701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448050 RMS 0.000705317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001375058 RMS 0.000405188 Search for a saddle point. Step number 26 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.06538 -0.00183 0.00719 0.01019 0.01383 Eigenvalues --- 0.01439 0.01629 0.01654 0.02026 0.02260 Eigenvalues --- 0.02451 0.02479 0.02987 0.03289 0.04111 Eigenvalues --- 0.04869 0.07582 0.08147 0.10254 0.10610 Eigenvalues --- 0.10839 0.11018 0.11256 0.12342 0.13905 Eigenvalues --- 0.14953 0.15719 0.18222 0.29498 0.29723 Eigenvalues --- 0.34582 0.35022 0.36833 0.37632 0.38162 Eigenvalues --- 0.38559 0.39072 0.39589 0.40490 0.43116 Eigenvalues --- 0.44886 0.503481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00833 -0.01342 -0.13402 0.10096 0.42650 R6 R7 R8 R9 R10 1 0.03945 0.19160 0.19738 -0.03242 0.16638 R11 R12 R13 R14 R15 1 0.00072 -0.10362 -0.01683 0.07782 0.08124 R16 R17 R18 R19 R20 1 -0.02405 -0.07392 0.01341 0.01647 -0.15696 R21 R22 R23 R24 R25 1 -0.36596 -0.08661 -0.16153 -0.07280 -0.14893 R26 R27 R28 R29 R30 1 0.10452 -0.15393 -0.04534 0.02186 0.01363 R31 R32 R33 R34 R35 1 0.13742 0.01484 -0.16935 0.01298 -0.01635 R36 A1 A2 A3 A4 1 -0.01014 0.03424 0.06219 0.04459 -0.00855 A5 A6 A7 A8 A9 1 0.03635 -0.02481 -0.07394 -0.04515 -0.02375 A10 A11 A12 A13 A14 1 -0.06498 -0.01410 -0.06771 -0.00669 -0.02267 A15 A16 A17 A18 D1 1 0.02919 0.01798 0.06604 0.05097 0.15578 D2 D3 D4 D5 D6 1 0.15986 -0.11168 -0.10760 -0.07239 0.19217 D7 D8 D9 D10 D11 1 -0.08899 0.17557 0.18226 0.17641 -0.09017 D12 D13 D14 D15 D16 1 -0.09602 0.16636 -0.10539 0.16112 -0.11063 RFO step: Lambda0=3.071678384D-07 Lambda=-2.22280875D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.134 Iteration 1 RMS(Cart)= 0.02330411 RMS(Int)= 0.00032610 Iteration 2 RMS(Cart)= 0.00031007 RMS(Int)= 0.00012377 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03412 -0.00017 0.00000 -0.00296 -0.00307 2.03106 R2 2.02989 0.00010 0.00000 0.00043 0.00046 2.03035 R3 2.62742 -0.00093 0.00000 -0.00889 -0.00885 2.61857 R4 5.02583 0.00016 0.00000 0.05280 0.05281 5.07865 R5 3.81256 0.00008 0.00000 0.05126 0.05121 3.86377 R6 5.94088 0.00089 0.00000 0.09757 0.09742 6.03830 R7 4.62655 0.00021 0.00000 0.04048 0.04052 4.66707 R8 4.63993 -0.00019 0.00000 0.05478 0.05496 4.69489 R9 5.20367 0.00029 0.00000 0.03073 0.03060 5.23427 R10 2.62732 -0.00066 0.00000 -0.00401 -0.00394 2.62338 R11 2.03180 0.00040 0.00000 0.00632 0.00663 2.03843 R12 5.06498 -0.00015 0.00000 0.03503 0.03507 5.10004 R13 5.42386 -0.00003 0.00000 0.04876 0.04903 5.47290 R14 5.28048 -0.00008 0.00000 0.02337 0.02323 5.30371 R15 5.06620 -0.00035 0.00000 0.05446 0.05456 5.12076 R16 6.66731 0.00051 0.00000 0.07263 0.07280 6.74011 R17 5.26938 -0.00004 0.00000 0.06983 0.06980 5.33918 R18 2.03050 -0.00017 0.00000 -0.00123 -0.00122 2.02928 R19 2.03390 0.00017 0.00000 0.00011 0.00009 2.03399 R20 4.63521 -0.00002 0.00000 0.02565 0.02569 4.66090 R21 3.81459 -0.00011 0.00000 0.03921 0.03922 3.85382 R22 5.03645 0.00011 0.00000 0.03324 0.03326 5.06970 R23 4.54051 -0.00012 0.00000 0.03172 0.03178 4.57229 R24 5.95961 0.00056 0.00000 0.04880 0.04877 6.00838 R25 4.50944 0.00012 0.00000 0.01353 0.01359 4.52303 R26 5.21779 0.00015 0.00000 -0.00105 -0.00122 5.21657 R27 4.65508 -0.00058 0.00000 0.02552 0.02556 4.68064 R28 6.74030 0.00035 0.00000 0.11376 0.11346 6.85376 R29 6.04983 -0.00023 0.00000 0.13374 0.13359 6.18343 R30 2.03347 -0.00013 0.00000 0.00073 0.00070 2.03417 R31 2.62142 0.00138 0.00000 0.01083 0.01089 2.63231 R32 2.02979 0.00032 0.00000 0.00184 0.00185 2.03163 R33 2.62000 0.00135 0.00000 0.00815 0.00824 2.62824 R34 2.03068 0.00008 0.00000 0.00018 0.00016 2.03084 R35 2.03287 -0.00001 0.00000 0.00057 0.00055 2.03341 R36 2.03097 -0.00033 0.00000 -0.00157 -0.00157 2.02941 A1 1.98287 0.00042 0.00000 0.00995 0.00990 1.99277 A2 2.08097 -0.00081 0.00000 -0.01462 -0.01455 2.06642 A3 2.07205 0.00028 0.00000 0.01081 0.01082 2.08287 A4 2.10115 -0.00001 0.00000 0.00365 0.00342 2.10457 A5 2.06121 0.00028 0.00000 0.01129 0.01100 2.07221 A6 2.06297 -0.00014 0.00000 0.00025 -0.00021 2.06275 A7 2.07253 0.00011 0.00000 0.00613 0.00614 2.07867 A8 2.07731 -0.00031 0.00000 -0.00365 -0.00371 2.07360 A9 1.98365 0.00019 0.00000 0.00673 0.00664 1.99029 A10 2.07721 0.00010 0.00000 0.00410 0.00406 2.08126 A11 1.98804 -0.00022 0.00000 -0.00372 -0.00380 1.98424 A12 2.07229 0.00034 0.00000 0.00668 0.00669 2.07898 A13 2.10845 -0.00035 0.00000 -0.00318 -0.00324 2.10521 A14 2.05802 -0.00004 0.00000 -0.00051 -0.00066 2.05737 A15 2.05218 0.00047 0.00000 0.01161 0.01157 2.06375 A16 2.07779 0.00032 0.00000 0.01091 0.01093 2.08872 A17 2.08075 -0.00079 0.00000 -0.01060 -0.01059 2.07016 A18 1.98691 0.00026 0.00000 -0.00087 -0.00088 1.98603 D1 -3.10199 -0.00030 0.00000 0.00782 0.00782 -3.09417 D2 -0.32557 0.00005 0.00000 0.05402 0.05430 -0.27127 D3 0.63137 -0.00025 0.00000 -0.00667 -0.00671 0.62466 D4 -2.87539 0.00010 0.00000 0.03953 0.03977 -2.83563 D5 -0.63312 0.00025 0.00000 0.01302 0.01295 -0.62017 D6 3.10433 0.00019 0.00000 -0.00578 -0.00582 3.09851 D7 2.87400 -0.00019 0.00000 -0.03549 -0.03557 2.83843 D8 0.32826 -0.00025 0.00000 -0.05429 -0.05434 0.27393 D9 3.11104 -0.00017 0.00000 -0.00164 -0.00175 3.10929 D10 0.35666 -0.00050 0.00000 -0.02700 -0.02698 0.32968 D11 -0.61763 0.00017 0.00000 0.01002 0.00991 -0.60773 D12 2.91118 -0.00016 0.00000 -0.01533 -0.01533 2.89585 D13 -3.10600 0.00003 0.00000 0.00938 0.00940 -3.09660 D14 0.60833 0.00035 0.00000 0.01070 0.01072 0.61905 D15 -0.35038 0.00026 0.00000 0.03207 0.03209 -0.31828 D16 -2.91924 0.00057 0.00000 0.03339 0.03342 -2.88582 Item Value Threshold Converged? Maximum Force 0.001375 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.108493 0.001800 NO RMS Displacement 0.023422 0.001200 NO Predicted change in Energy=-3.773537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242317 -0.048962 0.103372 2 1 0 -0.277530 0.205141 1.147097 3 1 0 0.748828 -0.071997 -0.310715 4 6 0 -1.306154 0.324652 -0.702102 5 6 0 -1.334169 -0.029008 -2.044237 6 1 0 -0.413949 -0.053428 -2.597182 7 1 0 -2.192974 0.241361 -2.634037 8 1 0 -2.231456 0.621913 -0.234094 9 1 0 -1.546428 -2.292054 -3.001789 10 6 0 -1.558944 -2.053841 -1.952114 11 6 0 -0.469561 -2.409879 -1.160396 12 1 0 -2.543338 -2.058108 -1.519937 13 6 0 -0.438763 -2.082239 0.190917 14 1 0 0.461208 -2.623791 -1.653176 15 1 0 0.428237 -2.327850 0.778999 16 1 0 -1.358077 -2.101014 0.745717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074789 0.000000 3 H 1.074414 1.804281 0.000000 4 C 1.385686 2.119407 2.129194 0.000000 5 C 2.409308 3.369855 2.710318 1.388232 0.000000 6 H 2.706005 3.755674 2.565214 2.128450 1.073848 7 H 3.373835 4.238775 3.761677 2.127384 1.076341 8 H 2.126178 2.428830 3.060959 1.078693 2.122602 9 H 4.046504 5.005931 4.175971 3.491911 2.466442 10 C 3.158808 4.043529 3.456545 2.698826 2.039352 11 C 2.687504 3.492811 2.769859 2.896132 2.682772 12 H 3.459263 4.167644 4.030534 2.806603 2.419550 13 C 2.044620 2.484428 2.388112 2.709792 3.164399 14 H 3.195332 4.048471 2.897684 3.566711 3.179498 15 H 2.469705 2.655117 2.525693 3.498219 4.044924 16 H 2.422488 2.578186 3.109985 2.825373 3.475287 6 7 8 9 10 6 H 0.000000 7 H 1.803660 0.000000 8 H 3.056730 2.430232 0.000000 9 H 2.541193 2.640352 4.076838 0.000000 10 C 2.393486 2.476886 3.250158 1.076439 0.000000 11 C 2.760490 3.488674 3.626854 2.136411 1.392959 12 H 3.116648 2.579056 2.988842 1.801234 1.075094 13 C 3.448214 4.056690 3.272128 3.385899 2.418303 14 H 2.874685 4.026893 4.449587 2.441190 2.120193 15 H 4.157026 5.012026 4.098954 4.265552 3.388649 16 H 4.032240 4.196011 3.022772 3.757096 2.705710 11 12 13 14 15 11 C 0.000000 12 H 2.133908 0.000000 13 C 1.390806 2.712349 0.000000 14 H 1.074673 3.060236 2.122240 0.000000 15 H 2.138696 3.766713 1.076036 2.450334 0.000000 16 H 2.125588 2.557317 1.073916 3.055778 1.800967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963418 1.222935 0.247083 2 1 0 1.278205 2.138264 -0.220091 3 1 0 0.788389 1.305818 1.303899 4 6 0 1.426392 0.024694 -0.272533 5 6 0 1.004505 -1.185989 0.259862 6 1 0 0.829528 -1.259033 1.316838 7 1 0 1.350725 -2.099793 -0.191362 8 1 0 1.867343 0.022373 -1.256980 9 1 0 -1.261907 -2.156178 0.186043 10 6 0 -0.965467 -1.225357 -0.266082 11 6 0 -1.415140 -0.027555 0.284735 12 1 0 -0.817326 -1.289319 -1.328998 13 6 0 -1.018856 1.192321 -0.253040 14 1 0 -1.775686 -0.044013 1.296988 15 1 0 -1.341731 2.108562 0.209679 16 1 0 -0.886652 1.267026 -1.316166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5862630 3.9736112 2.4475355 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 231.0544558820 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) = -231.618960687 A.U. after 14 cycles Convg = 0.3034D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001021653 -0.000316954 0.001800862 2 1 0.001291046 -0.000320814 0.001150318 3 1 -0.000555003 0.000477779 0.000113349 4 6 -0.002291780 -0.000113758 -0.000542649 5 6 -0.001481288 -0.002266692 -0.001734074 6 1 -0.000033619 0.000260812 -0.000114376 7 1 0.000581569 0.000034295 -0.000404642 8 1 0.001810972 -0.002440803 -0.000194967 9 1 0.000606147 -0.000045548 0.000526231 10 6 0.002059242 0.001732773 0.001773992 11 6 -0.003018918 0.002177340 0.001446700 12 1 0.000891665 0.000402068 0.000350836 13 6 -0.001603554 0.000375994 -0.003152292 14 1 0.000806879 -0.000874356 -0.000171252 15 1 0.000164399 -0.000258817 -0.001056968 16 1 -0.000249410 0.001176681 0.000208932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152292 RMS 0.001280046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003389992 RMS 0.000948185 Search for a saddle point. Step number 27 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.06506 0.00481 0.00768 0.01033 0.01384 Eigenvalues --- 0.01442 0.01635 0.01655 0.02028 0.02268 Eigenvalues --- 0.02454 0.02504 0.03014 0.03311 0.04134 Eigenvalues --- 0.04899 0.07738 0.08211 0.10304 0.10655 Eigenvalues --- 0.10834 0.11077 0.11262 0.12443 0.13975 Eigenvalues --- 0.14964 0.15728 0.18166 0.29440 0.29644 Eigenvalues --- 0.34430 0.34982 0.36877 0.37748 0.38173 Eigenvalues --- 0.38545 0.39056 0.39622 0.40501 0.43121 Eigenvalues --- 0.45391 0.503441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00851 -0.01355 -0.13587 0.10949 0.43536 R6 R7 R8 R9 R10 1 0.05021 0.19712 0.20696 -0.03223 0.16464 R11 R12 R13 R14 R15 1 0.00155 -0.09551 -0.00671 0.08603 0.09371 R16 R17 R18 R19 R20 1 -0.01694 -0.05844 0.01314 0.01633 -0.15414 R21 R22 R23 R24 R25 1 -0.35787 -0.08274 -0.15316 -0.07513 -0.14844 R26 R27 R28 R29 R30 1 0.09885 -0.14920 -0.01999 0.05519 0.01390 R31 R32 R33 R34 R35 1 0.13845 0.01502 -0.16816 0.01299 -0.01637 R36 A1 A2 A3 A4 1 -0.01004 0.03499 0.05899 0.04476 -0.00788 A5 A6 A7 A8 A9 1 0.03796 -0.02469 -0.07145 -0.04431 -0.02057 A10 A11 A12 A13 A14 1 -0.06239 -0.01266 -0.06570 -0.00748 -0.02292 A15 A16 A17 A18 D1 1 0.03064 0.01982 0.06482 0.05054 0.15500 D2 D3 D4 D5 D6 1 0.16976 -0.11401 -0.09925 -0.07064 0.19007 D7 D8 D9 D10 D11 1 -0.09648 0.16423 0.18217 0.17517 -0.08751 D12 D13 D14 D15 D16 1 -0.09451 0.16723 -0.10449 0.16339 -0.10833 RFO step: Lambda0=1.422994536D-05 Lambda=-6.97573225D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02247476 RMS(Int)= 0.00033983 Iteration 2 RMS(Cart)= 0.00027682 RMS(Int)= 0.00010939 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03106 0.00086 0.00000 0.00228 0.00219 2.03325 R2 2.03035 -0.00066 0.00000 -0.00038 -0.00034 2.03001 R3 2.61857 0.00295 0.00000 0.00641 0.00648 2.62504 R4 5.07865 0.00007 0.00000 -0.01796 -0.01794 5.06071 R5 3.86377 0.00003 0.00000 -0.04228 -0.04233 3.82145 R6 6.03830 -0.00003 0.00000 0.01079 0.01077 6.04907 R7 4.66707 -0.00019 0.00000 -0.02023 -0.02016 4.64691 R8 4.69489 0.00024 0.00000 -0.04769 -0.04754 4.64735 R9 5.23427 0.00034 0.00000 0.01252 0.01238 5.24665 R10 2.62338 0.00216 0.00000 0.00214 0.00219 2.62556 R11 2.03843 -0.00071 0.00000 -0.00554 -0.00524 2.03320 R12 5.10004 -0.00055 0.00000 -0.03945 -0.03935 5.06070 R13 5.47290 -0.00021 0.00000 -0.02920 -0.02895 5.44394 R14 5.30371 -0.00083 0.00000 -0.05325 -0.05334 5.25037 R15 5.12076 -0.00035 0.00000 -0.05738 -0.05725 5.06352 R16 6.74011 0.00061 0.00000 0.01597 0.01592 6.75603 R17 5.33918 -0.00100 0.00000 -0.08617 -0.08630 5.25288 R18 2.02928 -0.00001 0.00000 0.00071 0.00075 2.03003 R19 2.03399 -0.00034 0.00000 -0.00057 -0.00063 2.03336 R20 4.66090 -0.00057 0.00000 -0.01708 -0.01703 4.64387 R21 3.85382 -0.00053 0.00000 -0.03435 -0.03429 3.81953 R22 5.06970 -0.00029 0.00000 -0.01063 -0.01055 5.05916 R23 4.57229 -0.00048 0.00000 -0.04872 -0.04873 4.52355 R24 6.00838 0.00023 0.00000 0.03719 0.03709 6.04547 R25 4.52303 -0.00015 0.00000 -0.00171 -0.00174 4.52129 R26 5.21657 0.00042 0.00000 0.02961 0.02953 5.24610 R27 4.68064 0.00018 0.00000 -0.03579 -0.03570 4.64494 R28 6.85376 -0.00129 0.00000 -0.09193 -0.09233 6.76143 R29 6.18343 -0.00098 0.00000 -0.12666 -0.12667 6.05675 R30 2.03417 -0.00016 0.00000 -0.00084 -0.00087 2.03330 R31 2.63231 -0.00339 0.00000 -0.00672 -0.00664 2.62567 R32 2.03163 -0.00017 0.00000 -0.00145 -0.00141 2.03022 R33 2.62824 -0.00318 0.00000 -0.00325 -0.00315 2.62509 R34 2.03084 0.00040 0.00000 0.00216 0.00227 2.03311 R35 2.03341 -0.00027 0.00000 -0.00009 -0.00013 2.03328 R36 2.02941 0.00060 0.00000 0.00054 0.00058 2.02998 A1 1.99277 -0.00079 0.00000 -0.00626 -0.00630 1.98647 A2 2.06642 0.00241 0.00000 0.01077 0.01082 2.07724 A3 2.08287 -0.00129 0.00000 -0.00785 -0.00784 2.07503 A4 2.10457 -0.00032 0.00000 -0.00140 -0.00166 2.10291 A5 2.07221 -0.00016 0.00000 -0.00872 -0.00882 2.06339 A6 2.06275 0.00038 0.00000 0.00053 0.00038 2.06313 A7 2.07867 -0.00048 0.00000 -0.00391 -0.00393 2.07474 A8 2.07360 0.00090 0.00000 0.00325 0.00327 2.07687 A9 1.99029 -0.00038 0.00000 -0.00368 -0.00371 1.98658 A10 2.08126 -0.00098 0.00000 -0.00440 -0.00441 2.07685 A11 1.98424 0.00070 0.00000 0.00233 0.00228 1.98651 A12 2.07898 -0.00043 0.00000 -0.00399 -0.00401 2.07497 A13 2.10521 0.00039 0.00000 -0.00186 -0.00206 2.10315 A14 2.05737 0.00001 0.00000 0.00529 0.00540 2.06277 A15 2.06375 -0.00034 0.00000 -0.00086 -0.00082 2.06293 A16 2.08872 -0.00189 0.00000 -0.01091 -0.01092 2.07780 A17 2.07016 0.00143 0.00000 0.00440 0.00440 2.07456 A18 1.98603 0.00036 0.00000 0.00031 0.00025 1.98628 D1 -3.09417 0.00041 0.00000 -0.00795 -0.00792 -3.10209 D2 -0.27127 0.00013 0.00000 -0.04186 -0.04167 -0.31294 D3 0.62466 0.00004 0.00000 0.00022 0.00024 0.62490 D4 -2.83563 -0.00025 0.00000 -0.03370 -0.03350 -2.86913 D5 -0.62017 -0.00011 0.00000 -0.00526 -0.00534 -0.62551 D6 3.09851 -0.00006 0.00000 0.00400 0.00393 3.10244 D7 2.83843 0.00027 0.00000 0.03012 0.03004 2.86847 D8 0.27393 0.00032 0.00000 0.03938 0.03931 0.31323 D9 3.10929 0.00050 0.00000 -0.00606 -0.00613 3.10316 D10 0.32968 0.00039 0.00000 -0.01379 -0.01382 0.31586 D11 -0.60773 -0.00062 0.00000 -0.01673 -0.01682 -0.62455 D12 2.89585 -0.00073 0.00000 -0.02446 -0.02452 2.87133 D13 -3.09660 -0.00024 0.00000 -0.00621 -0.00612 -3.10272 D14 0.61905 -0.00017 0.00000 0.00535 0.00547 0.62451 D15 -0.31828 -0.00006 0.00000 0.00280 0.00283 -0.31545 D16 -2.88582 0.00001 0.00000 0.01435 0.01442 -2.87140 Item Value Threshold Converged? Maximum Force 0.003390 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.113880 0.001800 NO RMS Displacement 0.022466 0.001200 NO Predicted change in Energy=-3.628285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234530 -0.054202 0.100415 2 1 0 -0.254623 0.193522 1.147266 3 1 0 0.751680 -0.058681 -0.325432 4 6 0 -1.309318 0.312565 -0.699554 5 6 0 -1.336775 -0.032800 -2.045054 6 1 0 -0.416277 -0.035360 -2.598840 7 1 0 -2.197555 0.231763 -2.634001 8 1 0 -2.239353 0.561651 -0.219348 9 1 0 -1.532381 -2.287826 -3.001909 10 6 0 -1.551612 -2.040536 -1.954910 11 6 0 -0.475006 -2.406659 -1.156513 12 1 0 -2.537372 -2.038050 -1.527723 13 6 0 -0.446283 -2.063345 0.189228 14 1 0 0.455079 -2.651665 -1.638617 15 1 0 0.415177 -2.327170 0.777438 16 1 0 -1.366237 -2.062310 0.743875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075950 0.000000 3 H 1.074233 1.801413 0.000000 4 C 1.389114 2.130093 2.127323 0.000000 5 C 2.412144 3.378340 2.705442 1.389389 0.000000 6 H 2.705432 3.756571 2.555983 2.127407 1.074245 7 H 3.378205 4.251403 3.756572 2.130160 1.076009 8 H 2.121518 2.437685 3.056525 1.075922 2.121608 9 H 4.037067 5.000540 4.165279 3.480321 2.457433 10 C 3.147155 4.036916 3.447912 2.678005 2.021208 11 C 2.678012 3.480934 2.776410 2.880810 2.677192 12 H 3.448125 4.164903 4.022595 2.778376 2.393761 13 C 2.022222 2.459272 2.391374 2.679499 3.147714 14 H 3.201032 4.044738 2.921642 3.575136 3.199122 15 H 2.459037 2.634254 2.544720 3.481894 4.037317 16 H 2.393178 2.546996 3.105402 2.779705 3.449334 6 7 8 9 10 6 H 0.000000 7 H 1.801539 0.000000 8 H 3.056470 2.437441 0.000000 9 H 2.545930 2.631756 4.044993 0.000000 10 C 2.392564 2.457997 3.202583 1.075978 0.000000 11 C 2.776115 3.480146 3.577997 2.130176 1.389447 12 H 3.107588 2.547819 2.925595 1.801560 1.074345 13 C 3.447746 4.037957 3.205096 3.378367 2.412385 14 H 2.919990 4.042451 4.427153 2.437405 2.121397 15 H 4.164488 5.001242 4.047888 4.251822 3.378778 16 H 4.023021 4.167002 2.928362 3.756243 2.705232 11 12 13 14 15 11 C 0.000000 12 H 2.127680 0.000000 13 C 1.389140 2.705774 0.000000 14 H 1.075876 3.056727 2.121224 0.000000 15 H 2.130471 3.756980 1.075967 2.438075 0.000000 16 H 2.127051 2.555837 1.074221 3.056272 1.801308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974396 1.208865 0.255850 2 1 0 1.295827 2.129139 -0.199613 3 1 0 0.818183 1.281063 1.316209 4 6 0 1.413805 0.003734 -0.277268 5 6 0 0.980558 -1.203270 0.257372 6 1 0 0.825348 -1.274909 1.317929 7 1 0 1.307240 -2.122248 -0.197110 8 1 0 1.809032 0.004032 -1.277969 9 1 0 -1.294813 -2.129570 0.197111 10 6 0 -0.973906 -1.208768 -0.257721 11 6 0 -1.413013 -0.004207 0.277800 12 1 0 -0.819629 -1.279555 -1.318572 13 6 0 -0.981937 1.203603 -0.256125 14 1 0 -1.804342 -0.006197 1.279981 15 1 0 -1.308024 2.122231 0.199393 16 1 0 -0.828242 1.276267 -1.316808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911512 4.0291151 2.4699110 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 231.7125996440 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) = -231.619321030 A.U. after 12 cycles Convg = 0.4853D-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 0.000159684 0.000098099 -0.000029460 2 1 -0.000008573 -0.000027996 0.000034759 3 1 -0.000017306 0.000062638 -0.000009496 4 6 0.000054433 -0.000166508 0.000080148 5 6 -0.000092047 -0.000207988 -0.000072021 6 1 -0.000015891 -0.000011663 0.000002583 7 1 0.000024661 0.000016746 -0.000017172 8 1 0.000040530 -0.000136697 -0.000011183 9 1 -0.000013656 -0.000010037 -0.000009438 10 6 0.000025543 0.000221544 -0.000016706 11 6 -0.000024521 0.000137275 0.000119213 12 1 0.000091212 0.000028618 -0.000005678 13 6 -0.000237589 -0.000086030 -0.000012811 14 1 -0.000019895 0.000000278 0.000000442 15 1 0.000053085 0.000050489 -0.000054402 16 1 -0.000019669 0.000031232 0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237589 RMS 0.000082380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131661 RMS 0.000046390 Search for a saddle point. Step number 28 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.06179 0.00538 0.00782 0.01056 0.01388 Eigenvalues --- 0.01448 0.01630 0.01661 0.02029 0.02269 Eigenvalues --- 0.02483 0.02516 0.03065 0.03322 0.04119 Eigenvalues --- 0.04914 0.07781 0.08180 0.10293 0.10674 Eigenvalues --- 0.10787 0.11132 0.11288 0.12487 0.14039 Eigenvalues --- 0.15004 0.15711 0.18353 0.29493 0.29704 Eigenvalues --- 0.34576 0.34973 0.36842 0.37823 0.38184 Eigenvalues --- 0.38567 0.39066 0.39620 0.40496 0.43142 Eigenvalues --- 0.45775 0.503771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00916 -0.01272 -0.13504 0.11159 0.43214 R6 R7 R8 R9 R10 1 0.06184 0.20899 0.21308 -0.03217 0.16172 R11 R12 R13 R14 R15 1 0.00112 -0.10118 -0.00595 0.08150 0.09673 R16 R17 R18 R19 R20 1 -0.01241 -0.06620 0.01337 0.01668 -0.16291 R21 R22 R23 R24 R25 1 -0.35967 -0.08323 -0.14948 -0.07454 -0.14156 R26 R27 R28 R29 R30 1 0.10466 -0.15688 -0.02252 0.05291 0.01475 R31 R32 R33 R34 R35 1 0.13838 0.01490 -0.16589 0.01124 -0.01638 R36 A1 A2 A3 A4 1 -0.00999 0.03336 0.05789 0.04752 -0.00775 A5 A6 A7 A8 A9 1 0.03525 -0.02264 -0.07213 -0.04568 -0.02032 A10 A11 A12 A13 A14 1 -0.06312 -0.01474 -0.06538 -0.00726 -0.01898 A15 A16 A17 A18 D1 1 0.02648 0.02624 0.06478 0.04706 0.15172 D2 D3 D4 D5 D6 1 0.16273 -0.11394 -0.10293 -0.07552 0.18409 D7 D8 D9 D10 D11 1 -0.09795 0.16166 0.17590 0.16984 -0.09141 D12 D13 D14 D15 D16 1 -0.09748 0.16078 -0.10803 0.15783 -0.11098 RFO step: Lambda0=4.959396640D-07 Lambda=-3.81179089D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186949 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00003 0.00000 -0.00001 -0.00001 2.03324 R2 2.03001 -0.00003 0.00000 0.00003 0.00003 2.03003 R3 2.62504 0.00006 0.00000 0.00005 0.00005 2.62510 R4 5.06071 -0.00002 0.00000 -0.00249 -0.00249 5.05822 R5 3.82145 0.00013 0.00000 -0.00386 -0.00386 3.81758 R6 6.04907 -0.00008 0.00000 -0.00342 -0.00342 6.04566 R7 4.64691 -0.00001 0.00000 -0.00464 -0.00464 4.64226 R8 4.64735 0.00000 0.00000 -0.00430 -0.00430 4.64305 R9 5.24665 0.00007 0.00000 0.00082 0.00081 5.24747 R10 2.62556 0.00009 0.00000 -0.00020 -0.00020 2.62536 R11 2.03320 0.00005 0.00000 -0.00006 -0.00006 2.03314 R12 5.06070 -0.00001 0.00000 -0.00297 -0.00297 5.05772 R13 5.44394 -0.00005 0.00000 -0.00396 -0.00396 5.43998 R14 5.25037 0.00000 0.00000 -0.00321 -0.00321 5.24716 R15 5.06352 -0.00006 0.00000 -0.00622 -0.00622 5.05730 R16 6.75603 -0.00002 0.00000 -0.00321 -0.00321 6.75282 R17 5.25288 -0.00001 0.00000 -0.00636 -0.00636 5.24652 R18 2.03003 0.00000 0.00000 0.00008 0.00008 2.03011 R19 2.03336 0.00001 0.00000 -0.00005 -0.00005 2.03331 R20 4.64387 -0.00003 0.00000 -0.00120 -0.00120 4.64268 R21 3.81953 -0.00007 0.00000 -0.00218 -0.00218 3.81736 R22 5.05916 -0.00001 0.00000 -0.00119 -0.00119 5.05797 R23 4.52355 -0.00007 0.00000 -0.00332 -0.00332 4.52023 R24 6.04547 0.00002 0.00000 0.00007 0.00007 6.04553 R25 4.52129 -0.00005 0.00000 -0.00099 -0.00099 4.52030 R26 5.24610 0.00006 0.00000 0.00155 0.00154 5.24764 R27 4.64494 -0.00003 0.00000 -0.00270 -0.00269 4.64225 R28 6.76143 -0.00006 0.00000 -0.00881 -0.00881 6.75262 R29 6.05675 -0.00013 0.00000 -0.01215 -0.01215 6.04460 R30 2.03330 0.00003 0.00000 0.00005 0.00005 2.03335 R31 2.62567 -0.00003 0.00000 0.00002 0.00002 2.62569 R32 2.03022 -0.00005 0.00000 -0.00017 -0.00017 2.03005 R33 2.62509 -0.00004 0.00000 0.00035 0.00035 2.62544 R34 2.03311 0.00003 0.00000 -0.00008 -0.00008 2.03303 R35 2.03328 0.00001 0.00000 0.00007 0.00007 2.03336 R36 2.02998 0.00002 0.00000 -0.00001 -0.00001 2.02997 A1 1.98647 0.00003 0.00000 0.00015 0.00015 1.98662 A2 2.07724 0.00005 0.00000 -0.00039 -0.00039 2.07685 A3 2.07503 -0.00007 0.00000 -0.00013 -0.00013 2.07490 A4 2.10291 -0.00004 0.00000 0.00033 0.00033 2.10324 A5 2.06339 0.00007 0.00000 -0.00057 -0.00057 2.06281 A6 2.06313 -0.00003 0.00000 -0.00046 -0.00046 2.06268 A7 2.07474 -0.00003 0.00000 0.00030 0.00030 2.07505 A8 2.07687 0.00002 0.00000 0.00001 0.00001 2.07688 A9 1.98658 0.00000 0.00000 -0.00008 -0.00008 1.98650 A10 2.07685 0.00001 0.00000 0.00031 0.00031 2.07716 A11 1.98651 0.00002 0.00000 -0.00019 -0.00019 1.98633 A12 2.07497 -0.00006 0.00000 -0.00018 -0.00018 2.07479 A13 2.10315 -0.00002 0.00000 -0.00020 -0.00020 2.10295 A14 2.06277 -0.00003 0.00000 0.00006 0.00006 2.06283 A15 2.06293 0.00007 0.00000 -0.00006 -0.00006 2.06287 A16 2.07780 -0.00006 0.00000 -0.00042 -0.00042 2.07738 A17 2.07456 0.00004 0.00000 -0.00009 -0.00009 2.07447 A18 1.98628 0.00004 0.00000 0.00022 0.00022 1.98650 D1 -3.10209 0.00002 0.00000 -0.00075 -0.00075 -3.10284 D2 -0.31294 0.00003 0.00000 -0.00304 -0.00304 -0.31598 D3 0.62490 -0.00001 0.00000 -0.00011 -0.00011 0.62479 D4 -2.86913 0.00001 0.00000 -0.00241 -0.00241 -2.87154 D5 -0.62551 0.00004 0.00000 0.00054 0.00054 -0.62497 D6 3.10244 0.00006 0.00000 0.00014 0.00014 3.10258 D7 2.86847 0.00000 0.00000 0.00286 0.00286 2.87133 D8 0.31323 0.00003 0.00000 0.00246 0.00246 0.31569 D9 3.10316 0.00006 0.00000 -0.00060 -0.00060 3.10257 D10 0.31586 0.00001 0.00000 0.00006 0.00006 0.31592 D11 -0.62455 0.00001 0.00000 -0.00075 -0.00075 -0.62530 D12 2.87133 -0.00004 0.00000 -0.00009 -0.00009 2.87124 D13 -3.10272 0.00004 0.00000 0.00031 0.00031 -3.10241 D14 0.62451 -0.00002 0.00000 0.00077 0.00077 0.62528 D15 -0.31545 0.00007 0.00000 -0.00032 -0.00032 -0.31577 D16 -2.87140 0.00001 0.00000 0.00014 0.00014 -2.87126 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009784 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy=-1.657853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233095 -0.054981 0.099898 2 1 0 -0.253013 0.192751 1.146747 3 1 0 0.752848 -0.058010 -0.326617 4 6 0 -1.308765 0.311067 -0.699264 5 6 0 -1.336903 -0.033117 -2.044941 6 1 0 -0.416896 -0.034720 -2.599632 7 1 0 -2.198374 0.231086 -2.632989 8 1 0 -2.239189 0.556473 -0.217985 9 1 0 -1.531569 -2.287264 -3.002431 10 6 0 -1.551188 -2.039783 -1.955459 11 6 0 -0.475401 -2.406247 -1.156097 12 1 0 -2.537148 -2.036828 -1.528956 13 6 0 -0.447467 -2.061752 0.189549 14 1 0 0.454937 -2.651851 -1.637315 15 1 0 0.413644 -2.325736 0.778267 16 1 0 -1.367806 -2.060189 0.743547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075946 0.000000 3 H 1.074247 1.801510 0.000000 4 C 1.389142 2.129875 2.127282 0.000000 5 C 2.412303 3.378269 2.705608 1.389281 0.000000 6 H 2.705856 3.756854 2.556450 2.127533 1.074290 7 H 3.378288 4.251153 3.756679 2.130045 1.075981 8 H 2.121165 2.437147 3.056416 1.075892 2.121204 9 H 4.036529 5.000085 4.165106 3.479302 2.456799 10 C 3.146633 4.036477 3.448061 2.676432 2.020057 11 C 2.676694 3.479560 2.776841 2.878713 2.676560 12 H 3.448122 4.165055 4.023109 2.776675 2.392004 13 C 2.020179 2.456994 2.392104 2.676208 3.146330 14 H 3.199224 4.042766 2.921419 3.573439 3.199159 15 H 2.456579 2.631156 2.545271 3.478867 4.036213 16 H 2.392220 2.545795 3.106629 2.776337 3.447556 6 7 8 9 10 6 H 0.000000 7 H 1.801508 0.000000 8 H 3.056551 2.437168 0.000000 9 H 2.545328 2.631198 4.042364 0.000000 10 C 2.392039 2.456571 3.198860 1.076003 0.000000 11 C 2.776933 3.479277 3.573334 2.130398 1.389458 12 H 3.106485 2.545012 2.921068 1.801398 1.074258 13 C 3.448089 4.036025 3.198664 3.378589 2.412413 14 H 2.921561 4.042617 4.423365 2.437759 2.121410 15 H 4.165183 4.999664 4.041926 4.251941 3.378696 16 H 4.022885 4.164226 2.920749 3.756425 2.705306 11 12 13 14 15 11 C 0.000000 12 H 2.127509 0.000000 13 C 1.389323 2.705669 0.000000 14 H 1.075835 3.056561 2.121316 0.000000 15 H 2.130410 3.756849 1.076006 2.437846 0.000000 16 H 2.127156 2.555813 1.074216 3.056299 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979023 -1.204551 0.256826 2 1 0 -1.304506 -2.123413 -0.198602 3 1 0 -0.824917 -1.276746 1.317508 4 6 0 -1.412177 0.002269 -0.277664 5 6 0 -0.974817 1.207748 0.256786 6 1 0 -0.820574 1.279700 1.317507 7 1 0 -1.296922 2.127733 -0.198857 8 1 0 -1.803550 0.002980 -1.279847 9 1 0 1.304090 2.123746 0.198541 10 6 0 0.978882 1.204636 -0.256714 11 6 0 1.412447 -0.002420 0.277730 12 1 0 0.824849 1.276850 -1.317417 13 6 0 0.974756 -1.207774 -0.256843 14 1 0 1.804002 -0.003148 1.279780 15 1 0 1.296551 -2.128188 0.198212 16 1 0 0.820565 -1.278959 -1.317550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905328 4.0347827 2.4720724 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 231.7692205089 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) = -231.619322329 A.U. after 13 cycles Convg = 0.6432D-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 0.000020825 0.000015667 0.000016076 2 1 0.000020932 -0.000013160 0.000042565 3 1 -0.000008968 0.000009002 0.000000890 4 6 -0.000063108 0.000067682 -0.000055493 5 6 -0.000022663 -0.000048250 -0.000038680 6 1 -0.000021500 0.000025318 0.000040776 7 1 0.000002190 0.000017815 -0.000019620 8 1 0.000032128 0.000014142 -0.000010548 9 1 0.000019707 -0.000011041 0.000008912 10 6 0.000090508 -0.000015016 0.000066777 11 6 -0.000080025 0.000048835 -0.000002749 12 1 0.000016529 -0.000014286 0.000014499 13 6 0.000006568 -0.000069002 -0.000055601 14 1 0.000002704 -0.000012830 -0.000007835 15 1 -0.000007246 -0.000029717 -0.000028239 16 1 -0.000008580 0.000014841 0.000028270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090508 RMS 0.000034829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135681 RMS 0.000028303 Search for a saddle point. Step number 29 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.06480 0.00619 0.00700 0.00984 0.01397 Eigenvalues --- 0.01435 0.01615 0.01644 0.02085 0.02247 Eigenvalues --- 0.02465 0.02503 0.03060 0.03334 0.04105 Eigenvalues --- 0.04951 0.07907 0.08203 0.10273 0.10691 Eigenvalues --- 0.10833 0.11208 0.11292 0.12807 0.14063 Eigenvalues --- 0.15143 0.15725 0.18635 0.29529 0.29783 Eigenvalues --- 0.34647 0.34988 0.36845 0.38059 0.38326 Eigenvalues --- 0.38584 0.39068 0.39638 0.40522 0.43168 Eigenvalues --- 0.47324 0.503431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00854 -0.01099 -0.12674 0.11293 0.43089 R6 R7 R8 R9 R10 1 0.05704 0.20303 0.21176 -0.03289 0.16106 R11 R12 R13 R14 R15 1 -0.00260 -0.09656 -0.00145 0.08635 0.09685 R16 R17 R18 R19 R20 1 -0.01075 -0.10242 0.01115 0.01800 -0.16875 R21 R22 R23 R24 R25 1 -0.35377 -0.07542 -0.14595 -0.06273 -0.13023 R26 R27 R28 R29 R30 1 0.12264 -0.15065 -0.02795 0.03651 0.01510 R31 R32 R33 R34 R35 1 0.12709 0.01410 -0.17289 0.00867 -0.01920 R36 A1 A2 A3 A4 1 -0.00994 0.02912 0.05526 0.05979 -0.00422 A5 A6 A7 A8 A9 1 0.02500 -0.01866 -0.08002 -0.04129 -0.01917 A10 A11 A12 A13 A14 1 -0.05666 -0.01349 -0.07212 -0.00795 -0.01608 A15 A16 A17 A18 D1 1 0.02400 0.03381 0.06761 0.04545 0.15939 D2 D3 D4 D5 D6 1 0.16241 -0.11436 -0.11133 -0.08833 0.17548 D7 D8 D9 D10 D11 1 -0.10002 0.16379 0.17022 0.16547 -0.09486 D12 D13 D14 D15 D16 1 -0.09961 0.15502 -0.12902 0.15182 -0.13222 RFO step: Lambda0=6.292313205D-09 Lambda=-3.80239888D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038063 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00003 0.00000 0.00009 0.00009 2.03334 R2 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R3 2.62510 0.00007 0.00000 0.00034 0.00034 2.62544 R4 5.05822 0.00000 0.00000 0.00013 0.00013 5.05835 R5 3.81758 0.00001 0.00000 0.00053 0.00053 3.81812 R6 6.04566 0.00000 0.00000 0.00055 0.00055 6.04620 R7 4.64226 0.00002 0.00000 0.00111 0.00111 4.64337 R8 4.64305 0.00001 0.00000 0.00001 0.00001 4.64306 R9 5.24747 0.00000 0.00000 0.00010 0.00010 5.24757 R10 2.62536 0.00002 0.00000 -0.00005 -0.00005 2.62531 R11 2.03314 -0.00003 0.00000 -0.00011 -0.00011 2.03303 R12 5.05772 -0.00001 0.00000 0.00070 0.00070 5.05843 R13 5.43998 0.00001 0.00000 0.00068 0.00068 5.44066 R14 5.24716 -0.00001 0.00000 0.00040 0.00040 5.24756 R15 5.05730 0.00002 0.00000 0.00104 0.00104 5.05834 R16 6.75282 0.00002 0.00000 0.00114 0.00114 6.75396 R17 5.24652 0.00000 0.00000 0.00049 0.00049 5.24701 R18 2.03011 -0.00004 0.00000 -0.00015 -0.00015 2.02997 R19 2.03331 -0.00001 0.00000 0.00002 0.00002 2.03333 R20 4.64268 0.00000 0.00000 0.00078 0.00078 4.64345 R21 3.81736 0.00000 0.00000 0.00090 0.00090 3.81825 R22 5.05797 0.00000 0.00000 0.00063 0.00063 5.05859 R23 4.52023 0.00000 0.00000 0.00059 0.00059 4.52083 R24 6.04553 0.00000 0.00000 0.00119 0.00119 6.04672 R25 4.52030 0.00000 0.00000 0.00073 0.00073 4.52103 R26 5.24764 -0.00001 0.00000 0.00028 0.00028 5.24792 R27 4.64225 0.00003 0.00000 0.00126 0.00126 4.64350 R28 6.75262 -0.00001 0.00000 0.00098 0.00098 6.75360 R29 6.04460 0.00001 0.00000 0.00126 0.00126 6.04586 R30 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R31 2.62569 -0.00014 0.00000 -0.00049 -0.00049 2.62521 R32 2.03005 0.00000 0.00000 -0.00007 -0.00007 2.02999 R33 2.62544 -0.00007 0.00000 -0.00007 -0.00007 2.62537 R34 2.03303 0.00000 0.00000 0.00005 0.00005 2.03308 R35 2.03336 -0.00003 0.00000 -0.00006 -0.00006 2.03330 R36 2.02997 0.00002 0.00000 0.00007 0.00007 2.03005 A1 1.98662 -0.00002 0.00000 -0.00008 -0.00008 1.98654 A2 2.07685 0.00005 0.00000 0.00026 0.00026 2.07711 A3 2.07490 -0.00002 0.00000 -0.00014 -0.00014 2.07476 A4 2.10324 -0.00001 0.00000 -0.00014 -0.00014 2.10310 A5 2.06281 -0.00001 0.00000 -0.00004 -0.00004 2.06277 A6 2.06268 0.00001 0.00000 0.00023 0.00023 2.06291 A7 2.07505 -0.00006 0.00000 -0.00053 -0.00053 2.07452 A8 2.07688 0.00004 0.00000 0.00032 0.00032 2.07720 A9 1.98650 0.00000 0.00000 0.00006 0.00006 1.98656 A10 2.07716 -0.00003 0.00000 -0.00004 -0.00004 2.07713 A11 1.98633 0.00003 0.00000 0.00026 0.00026 1.98659 A12 2.07479 -0.00002 0.00000 -0.00021 -0.00021 2.07458 A13 2.10295 0.00002 0.00000 0.00017 0.00017 2.10312 A14 2.06283 -0.00001 0.00000 0.00008 0.00008 2.06291 A15 2.06287 0.00000 0.00000 -0.00008 -0.00008 2.06280 A16 2.07738 -0.00005 0.00000 -0.00037 -0.00037 2.07701 A17 2.07447 0.00005 0.00000 0.00045 0.00045 2.07492 A18 1.98650 0.00000 0.00000 0.00004 0.00004 1.98654 D1 -3.10284 0.00002 0.00000 0.00023 0.00023 -3.10261 D2 -0.31598 0.00002 0.00000 0.00045 0.00045 -0.31553 D3 0.62479 0.00001 0.00000 0.00018 0.00018 0.62496 D4 -2.87154 0.00000 0.00000 0.00039 0.00039 -2.87115 D5 -0.62497 -0.00003 0.00000 -0.00013 -0.00013 -0.62510 D6 3.10258 -0.00001 0.00000 0.00013 0.00013 3.10270 D7 2.87133 -0.00002 0.00000 -0.00029 -0.00029 2.87104 D8 0.31569 0.00000 0.00000 -0.00003 -0.00003 0.31566 D9 3.10257 0.00001 0.00000 0.00009 0.00009 3.10266 D10 0.31592 0.00001 0.00000 -0.00045 -0.00045 0.31547 D11 -0.62530 -0.00003 0.00000 0.00019 0.00019 -0.62510 D12 2.87124 -0.00003 0.00000 -0.00035 -0.00035 2.87089 D13 -3.10241 -0.00001 0.00000 -0.00031 -0.00031 -3.10273 D14 0.62528 -0.00001 0.00000 -0.00055 -0.00055 0.62473 D15 -0.31577 -0.00001 0.00000 0.00026 0.00026 -0.31552 D16 -2.87126 -0.00001 0.00000 0.00002 0.00002 -2.87125 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.869736D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3891 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0202 -DE/DX = 0.0 ! ! R6 R(1,14) 3.1992 -DE/DX = 0.0 ! ! R7 R(1,15) 2.4566 -DE/DX = 0.0 ! ! R8 R(2,13) 2.457 -DE/DX = 0.0 ! ! R9 R(3,11) 2.7768 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,10) 2.6764 -DE/DX = 0.0 ! ! R13 R(4,11) 2.8787 -DE/DX = 0.0 ! ! R14 R(4,12) 2.7767 -DE/DX = 0.0 ! ! R15 R(4,13) 2.6762 -DE/DX = 0.0 ! ! R16 R(4,14) 3.5734 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7763 -DE/DX = 0.0 ! ! R18 R(5,6) 1.0743 -DE/DX = 0.0 ! ! R19 R(5,7) 1.076 -DE/DX = 0.0 ! ! R20 R(5,9) 2.4568 -DE/DX = 0.0 ! ! R21 R(5,10) 2.0201 -DE/DX = 0.0 ! ! R22 R(5,11) 2.6766 -DE/DX = 0.0 ! ! R23 R(5,12) 2.392 -DE/DX = 0.0 ! ! R24 R(5,14) 3.1992 -DE/DX = 0.0 ! ! R25 R(6,10) 2.392 -DE/DX = 0.0 ! ! R26 R(6,11) 2.7769 -DE/DX = 0.0 ! ! R27 R(7,10) 2.4566 -DE/DX = 0.0 ! ! R28 R(8,11) 3.5733 -DE/DX = 0.0 ! ! R29 R(8,13) 3.1987 -DE/DX = 0.0 ! ! R30 R(9,10) 1.076 -DE/DX = 0.0 ! ! R31 R(10,11) 1.3895 -DE/DX = -0.0001 ! ! R32 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R33 R(11,13) 1.3893 -DE/DX = -0.0001 ! ! R34 R(11,14) 1.0758 -DE/DX = 0.0 ! ! R35 R(13,15) 1.076 -DE/DX = 0.0 ! ! R36 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8247 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9947 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 118.8828 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.5066 -DE/DX = 0.0 ! ! A5 A(1,4,8) 118.1905 -DE/DX = 0.0 ! ! A6 A(5,4,8) 118.1826 -DE/DX = 0.0 ! ! A7 A(4,5,6) 118.8915 -DE/DX = -0.0001 ! ! A8 A(4,5,7) 118.9963 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.8181 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0127 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8082 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8768 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4899 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1913 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1938 -DE/DX = 0.0 ! ! A16 A(11,13,15) 119.0248 -DE/DX = -0.0001 ! ! A17 A(11,13,16) 118.8583 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8181 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7797 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -18.1043 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.7977 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -164.527 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) -35.8082 -DE/DX = 0.0 ! ! D6 D(1,4,5,7) 177.7646 -DE/DX = 0.0 ! ! D7 D(8,4,5,6) 164.5149 -DE/DX = 0.0 ! ! D8 D(8,4,5,7) 18.0877 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 177.764 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 18.1008 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) -35.8269 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) 164.5099 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) -177.7551 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) 35.8261 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) -18.0924 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) -164.5112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233095 -0.054981 0.099898 2 1 0 -0.253013 0.192751 1.146747 3 1 0 0.752848 -0.058010 -0.326617 4 6 0 -1.308765 0.311067 -0.699264 5 6 0 -1.336903 -0.033117 -2.044941 6 1 0 -0.416896 -0.034720 -2.599632 7 1 0 -2.198374 0.231086 -2.632989 8 1 0 -2.239189 0.556473 -0.217985 9 1 0 -1.531569 -2.287264 -3.002431 10 6 0 -1.551188 -2.039783 -1.955459 11 6 0 -0.475401 -2.406247 -1.156097 12 1 0 -2.537148 -2.036828 -1.528956 13 6 0 -0.447467 -2.061752 0.189549 14 1 0 0.454937 -2.651851 -1.637315 15 1 0 0.413644 -2.325736 0.778267 16 1 0 -1.367806 -2.060189 0.743547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075946 0.000000 3 H 1.074247 1.801510 0.000000 4 C 1.389142 2.129875 2.127282 0.000000 5 C 2.412303 3.378269 2.705608 1.389281 0.000000 6 H 2.705856 3.756854 2.556450 2.127533 1.074290 7 H 3.378288 4.251153 3.756679 2.130045 1.075981 8 H 2.121165 2.437147 3.056416 1.075892 2.121204 9 H 4.036529 5.000085 4.165106 3.479302 2.456799 10 C 3.146633 4.036477 3.448061 2.676432 2.020057 11 C 2.676694 3.479560 2.776841 2.878713 2.676560 12 H 3.448122 4.165055 4.023109 2.776675 2.392004 13 C 2.020179 2.456994 2.392104 2.676208 3.146330 14 H 3.199224 4.042766 2.921419 3.573439 3.199159 15 H 2.456579 2.631156 2.545271 3.478867 4.036213 16 H 2.392220 2.545795 3.106629 2.776337 3.447556 6 7 8 9 10 6 H 0.000000 7 H 1.801508 0.000000 8 H 3.056551 2.437168 0.000000 9 H 2.545328 2.631198 4.042364 0.000000 10 C 2.392039 2.456571 3.198860 1.076003 0.000000 11 C 2.776933 3.479277 3.573334 2.130398 1.389458 12 H 3.106485 2.545012 2.921068 1.801398 1.074258 13 C 3.448089 4.036025 3.198664 3.378589 2.412413 14 H 2.921561 4.042617 4.423365 2.437759 2.121410 15 H 4.165183 4.999664 4.041926 4.251941 3.378696 16 H 4.022885 4.164226 2.920749 3.756425 2.705306 11 12 13 14 15 11 C 0.000000 12 H 2.127509 0.000000 13 C 1.389323 2.705669 0.000000 14 H 1.075835 3.056561 2.121316 0.000000 15 H 2.130410 3.756849 1.076006 2.437846 0.000000 16 H 2.127156 2.555813 1.074216 3.056299 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979023 -1.204551 0.256826 2 1 0 -1.304506 -2.123413 -0.198602 3 1 0 -0.824917 -1.276746 1.317508 4 6 0 -1.412177 0.002269 -0.277664 5 6 0 -0.974817 1.207748 0.256786 6 1 0 -0.820574 1.279700 1.317507 7 1 0 -1.296922 2.127733 -0.198857 8 1 0 -1.803550 0.002980 -1.279847 9 1 0 1.304090 2.123746 0.198541 10 6 0 0.978882 1.204636 -0.256714 11 6 0 1.412447 -0.002420 0.277730 12 1 0 0.824849 1.276850 -1.317417 13 6 0 0.974756 -1.207774 -0.256843 14 1 0 1.804002 -0.003148 1.279780 15 1 0 1.296551 -2.128188 0.198212 16 1 0 0.820565 -1.278959 -1.317550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905328 4.0347827 2.4720724 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03222 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74766 -0.65470 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33717 -0.28101 Alpha virt. eigenvalues -- 0.14411 0.20687 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32783 0.33097 0.34109 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41869 0.53027 0.53980 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88000 0.88847 0.89372 Alpha virt. eigenvalues -- 0.93604 0.97942 0.98261 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12124 1.14700 1.20028 Alpha virt. eigenvalues -- 1.26124 1.28946 1.29571 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40633 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45979 1.48850 1.61261 1.62752 1.67687 Alpha virt. eigenvalues -- 1.77716 1.95858 2.00080 2.28243 2.30828 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373359 0.387656 0.397096 0.438464 -0.112866 0.000555 2 H 0.387656 0.471736 -0.024066 -0.044513 0.003388 -0.000042 3 H 0.397096 -0.024066 0.474352 -0.049715 0.000553 0.001853 4 C 0.438464 -0.044513 -0.049715 5.303852 0.438413 -0.049685 5 C -0.112866 0.003388 0.000553 0.438413 5.373354 0.397078 6 H 0.000555 -0.000042 0.001853 -0.049685 0.397078 0.474366 7 H 0.003388 -0.000062 -0.000042 -0.044500 0.387638 -0.024072 8 H -0.042391 -0.002381 0.002274 0.407706 -0.042390 0.002273 9 H 0.000187 0.000000 -0.000011 0.001085 -0.010566 -0.000564 10 C -0.018445 0.000187 0.000461 -0.055871 0.093369 -0.021020 11 C -0.055832 0.001084 -0.006387 -0.052731 -0.055864 -0.006386 12 H 0.000461 -0.000011 -0.000005 -0.006390 -0.021031 0.000960 13 C 0.093201 -0.010548 -0.021015 -0.055905 -0.018463 0.000461 14 H 0.000217 -0.000016 0.000398 0.000010 0.000217 0.000398 15 H -0.010569 -0.000294 -0.000565 0.001085 0.000187 -0.000011 16 H -0.021011 -0.000563 0.000960 -0.006397 0.000461 -0.000005 7 8 9 10 11 12 1 C 0.003388 -0.042391 0.000187 -0.018445 -0.055832 0.000461 2 H -0.000062 -0.002381 0.000000 0.000187 0.001084 -0.000011 3 H -0.000042 0.002274 -0.000011 0.000461 -0.006387 -0.000005 4 C -0.044500 0.407706 0.001085 -0.055871 -0.052731 -0.006390 5 C 0.387638 -0.042390 -0.010566 0.093369 -0.055864 -0.021031 6 H -0.024072 0.002273 -0.000564 -0.021020 -0.006386 0.000960 7 H 0.471777 -0.002380 -0.000293 -0.010571 0.001085 -0.000564 8 H -0.002380 0.468750 -0.000016 0.000218 0.000011 0.000399 9 H -0.000293 -0.000016 0.471755 0.387623 -0.044448 -0.024087 10 C -0.010571 0.000218 0.387623 5.373249 0.438454 0.397059 11 C 0.001085 0.000011 -0.044448 0.438454 5.303754 -0.049698 12 H -0.000564 0.000399 -0.024087 0.397059 -0.049698 0.474428 13 C 0.000187 0.000216 0.003385 -0.112862 0.438526 0.000557 14 H -0.000016 0.000004 -0.002375 -0.042371 0.407680 0.002273 15 H 0.000000 -0.000016 -0.000062 0.003384 -0.044439 -0.000042 16 H -0.000011 0.000399 -0.000042 0.000553 -0.049751 0.001856 13 14 15 16 1 C 0.093201 0.000217 -0.010569 -0.021011 2 H -0.010548 -0.000016 -0.000294 -0.000563 3 H -0.021015 0.000398 -0.000565 0.000960 4 C -0.055905 0.000010 0.001085 -0.006397 5 C -0.018463 0.000217 0.000187 0.000461 6 H 0.000461 0.000398 -0.000011 -0.000005 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000216 0.000004 -0.000016 0.000399 9 H 0.003385 -0.002375 -0.000062 -0.000042 10 C -0.112862 -0.042371 0.003384 0.000553 11 C 0.438526 0.407680 -0.044439 -0.049751 12 H 0.000557 0.002273 -0.000042 0.001856 13 C 5.373351 -0.042378 0.387631 0.397086 14 H -0.042378 0.468752 -0.002375 0.002275 15 H 0.387631 -0.002375 0.471710 -0.024075 16 H 0.397086 0.002275 -0.024075 0.474427 Mulliken atomic charges: 1 1 C -0.433469 2 H 0.218445 3 H 0.223858 4 C -0.224908 5 C -0.433478 6 H 0.223838 7 H 0.218436 8 H 0.207322 9 H 0.218432 10 C -0.433418 11 C -0.225058 12 H 0.223836 13 C -0.433430 14 H 0.207307 15 H 0.218451 16 H 0.223838 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008833 2 H 0.000000 3 H 0.000000 4 C -0.017586 5 C 0.008796 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008850 11 C -0.017751 12 H 0.000000 13 C 0.008858 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0001 Z= -0.0002 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3802 YY= -35.6408 ZZ= -36.8757 XY= 0.0162 XZ= 2.0247 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4146 YY= 3.3248 ZZ= 2.0899 XY= 0.0162 XZ= 2.0247 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0067 YYY= -0.0025 ZZZ= 0.0002 XYY= -0.0001 XXY= -0.0010 XXZ= 0.0001 XZZ= -0.0013 YZZ= 0.0010 YYZ= 0.0006 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5608 YYYY= -308.2170 ZZZZ= -86.5032 XXXY= 0.1122 XXXZ= 13.2240 YYYX= 0.0370 YYYZ= -0.0240 ZZZX= 2.6549 ZZZY= -0.0060 XXYY= -111.4718 XXZZ= -73.4505 YYZZ= -68.8261 XXYZ= -0.0084 YYXZ= 4.0250 ZZXY= 0.0035 N-N= 2.317692205089D+02 E-N=-1.001879197105D+03 KE= 2.312268459607D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 H,5,B5,4,A4,1,D3,0 H,5,B6,4,A5,1,D4,0 H,4,B7,1,A6,5,D5,0 H,1,B8,4,A7,5,D6,0 C,1,B9,4,A8,5,D7,0 C,10,B10,1,A9,4,D8,0 H,10,B11,1,A10,4,D9,0 C,11,B12,10,A11,1,D10,0 H,11,B13,10,A12,1,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.07594568 B2=1.07424749 B3=1.38914237 B4=1.38928064 B5=1.0742895 B6=1.07598142 B7=1.07589206 B8=4.03652939 B9=3.14663344 B10=1.38945785 B11=1.07425794 B12=1.38932335 B13=1.07583476 B14=1.07600621 B15=1.07421643 A1=113.8246669 A2=118.99466427 A3=120.50658839 A4=118.89145112 A5=118.99629952 A6=118.19048054 A7=56.94017849 A8=57.72876792 A9=57.74102924 A10=97.08799611 A11=120.48993541 A12=118.19133736 A13=119.02484077 A14=118.85830524 D1=-148.03665541 D2=-177.77965107 D3=-35.80819809 D4=177.76456321 D5=159.67530137 D6=-32.19735153 D7=-43.73042085 D8=-179.99036031 D9=-60.18913307 D10=43.71853886 D11=-115.94465738 D12=-177.75509974 D13=35.82607967 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Feb-2009|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,-0.233094893,-0.0549807183,0.0998982471|H,-0.2530129129,0.1927506292, 1.146746641|H,0.752847752,-0.0580104166,-0.326617397|C,-1.3087645709,0 .3110671257,-0.6992639735|C,-1.336903148,-0.0331173567,-2.0449407432|H ,-0.4168959983,-0.0347204155,-2.599631834|H,-2.1983741138,0.2310858755 ,-2.6329887461|H,-2.2391892871,0.5564731748,-0.21798501|H,-1.531568799 1,-2.2872644062,-3.0024306481|C,-1.5511877692,-2.03978293,-1.955458993 3|C,-0.4754008423,-2.4062470928,-1.1560969919|H,-2.5371477015,-2.03682 80226,-1.5289564658|C,-0.4474674254,-2.0617515182,0.1895485396|H,0.454 9366826,-2.6518513691,-1.6373153045|H,0.4136437836,-2.3257355361,0.778 266885|H,-1.3678064053,-2.0601890461,0.7435473289||Version=IA32W-G03Re vE.01|State=1-A|HF=-231.6193223|RMSD=6.432e-009|RMSF=3.483e-005|Therma l=0.|Dipole=-0.0001029,0.000355,0.0000874|PG=C01 [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 7 minutes 4.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 17 16:05:01 2009. 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: chairTSinput.chk Charge = 0 Multiplicity = 1 C,0,-0.233094893,-0.0549807183,0.0998982471 H,0,-0.2530129129,0.1927506292,1.146746641 H,0,0.752847752,-0.0580104166,-0.326617397 C,0,-1.3087645709,0.3110671257,-0.6992639735 C,0,-1.336903148,-0.0331173567,-2.0449407432 H,0,-0.4168959983,-0.0347204155,-2.599631834 H,0,-2.1983741138,0.2310858755,-2.6329887461 H,0,-2.2391892871,0.5564731748,-0.21798501 H,0,-1.5315687991,-2.2872644062,-3.0024306481 C,0,-1.5511877692,-2.03978293,-1.9554589933 C,0,-0.4754008423,-2.4062470928,-1.1560969919 H,0,-2.5371477015,-2.0368280226,-1.5289564658 C,0,-0.4474674254,-2.0617515182,0.1895485396 H,0,0.4549366826,-2.6518513691,-1.6373153045 H,0,0.4136437836,-2.3257355361,0.778266885 H,0,-1.3678064053,-2.0601890461,0.7435473289 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3891 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6767 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.0202 calculate D2E/DX2 analytically ! ! R6 R(1,14) 3.1992 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.4566 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.457 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.7768 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.6764 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.8787 calculate D2E/DX2 analytically ! ! R14 R(4,12) 2.7767 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.6762 calculate D2E/DX2 analytically ! ! R16 R(4,14) 3.5734 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.7763 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.4568 calculate D2E/DX2 analytically ! ! R21 R(5,10) 2.0201 calculate D2E/DX2 analytically ! ! R22 R(5,11) 2.6766 calculate D2E/DX2 analytically ! ! R23 R(5,12) 2.392 calculate D2E/DX2 analytically ! ! R24 R(5,14) 3.1992 calculate D2E/DX2 analytically ! ! R25 R(6,10) 2.392 calculate D2E/DX2 analytically ! ! R26 R(6,11) 2.7769 calculate D2E/DX2 analytically ! ! R27 R(7,10) 2.4566 calculate D2E/DX2 analytically ! ! R28 R(8,11) 3.5733 calculate D2E/DX2 analytically ! ! R29 R(8,13) 3.1987 calculate D2E/DX2 analytically ! ! R30 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R31 R(10,11) 1.3895 calculate D2E/DX2 analytically ! ! R32 R(10,12) 1.0743 calculate D2E/DX2 analytically ! ! R33 R(11,13) 1.3893 calculate D2E/DX2 analytically ! ! R34 R(11,14) 1.0758 calculate D2E/DX2 analytically ! ! R35 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R36 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8247 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9947 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8828 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.5066 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 118.1905 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 118.1826 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 118.8915 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 118.9963 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.8181 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.0127 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8082 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8768 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 120.4899 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 118.1913 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1938 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 119.0248 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 118.8583 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8181 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7797 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) -18.1043 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.7977 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) -164.527 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) -35.8082 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,7) 177.7646 calculate D2E/DX2 analytically ! ! D7 D(8,4,5,6) 164.5149 calculate D2E/DX2 analytically ! ! D8 D(8,4,5,7) 18.0877 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 177.764 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 18.1008 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) -35.8269 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 164.5099 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) -177.7551 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) 35.8261 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) -18.0924 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) -164.5112 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 -0.233095 -0.054981 0.099898 2 1 0 -0.253013 0.192751 1.146747 3 1 0 0.752848 -0.058010 -0.326617 4 6 0 -1.308765 0.311067 -0.699264 5 6 0 -1.336903 -0.033117 -2.044941 6 1 0 -0.416896 -0.034720 -2.599632 7 1 0 -2.198374 0.231086 -2.632989 8 1 0 -2.239189 0.556473 -0.217985 9 1 0 -1.531569 -2.287264 -3.002431 10 6 0 -1.551188 -2.039783 -1.955459 11 6 0 -0.475401 -2.406247 -1.156097 12 1 0 -2.537148 -2.036828 -1.528956 13 6 0 -0.447467 -2.061752 0.189549 14 1 0 0.454937 -2.651851 -1.637315 15 1 0 0.413644 -2.325736 0.778267 16 1 0 -1.367806 -2.060189 0.743547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075946 0.000000 3 H 1.074247 1.801510 0.000000 4 C 1.389142 2.129875 2.127282 0.000000 5 C 2.412303 3.378269 2.705608 1.389281 0.000000 6 H 2.705856 3.756854 2.556450 2.127533 1.074290 7 H 3.378288 4.251153 3.756679 2.130045 1.075981 8 H 2.121165 2.437147 3.056416 1.075892 2.121204 9 H 4.036529 5.000085 4.165106 3.479302 2.456799 10 C 3.146633 4.036477 3.448061 2.676432 2.020057 11 C 2.676694 3.479560 2.776841 2.878713 2.676560 12 H 3.448122 4.165055 4.023109 2.776675 2.392004 13 C 2.020179 2.456994 2.392104 2.676208 3.146330 14 H 3.199224 4.042766 2.921419 3.573439 3.199159 15 H 2.456579 2.631156 2.545271 3.478867 4.036213 16 H 2.392220 2.545795 3.106629 2.776337 3.447556 6 7 8 9 10 6 H 0.000000 7 H 1.801508 0.000000 8 H 3.056551 2.437168 0.000000 9 H 2.545328 2.631198 4.042364 0.000000 10 C 2.392039 2.456571 3.198860 1.076003 0.000000 11 C 2.776933 3.479277 3.573334 2.130398 1.389458 12 H 3.106485 2.545012 2.921068 1.801398 1.074258 13 C 3.448089 4.036025 3.198664 3.378589 2.412413 14 H 2.921561 4.042617 4.423365 2.437759 2.121410 15 H 4.165183 4.999664 4.041926 4.251941 3.378696 16 H 4.022885 4.164226 2.920749 3.756425 2.705306 11 12 13 14 15 11 C 0.000000 12 H 2.127509 0.000000 13 C 1.389323 2.705669 0.000000 14 H 1.075835 3.056561 2.121316 0.000000 15 H 2.130410 3.756849 1.076006 2.437846 0.000000 16 H 2.127156 2.555813 1.074216 3.056299 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979023 -1.204551 0.256826 2 1 0 -1.304506 -2.123413 -0.198602 3 1 0 -0.824917 -1.276746 1.317508 4 6 0 -1.412177 0.002269 -0.277664 5 6 0 -0.974817 1.207748 0.256786 6 1 0 -0.820574 1.279700 1.317507 7 1 0 -1.296922 2.127733 -0.198857 8 1 0 -1.803550 0.002980 -1.279847 9 1 0 1.304090 2.123746 0.198541 10 6 0 0.978882 1.204636 -0.256714 11 6 0 1.412447 -0.002420 0.277730 12 1 0 0.824849 1.276850 -1.317417 13 6 0 0.974756 -1.207774 -0.256843 14 1 0 1.804002 -0.003148 1.279780 15 1 0 1.296551 -2.128188 0.198212 16 1 0 0.820565 -1.278959 -1.317550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905328 4.0347827 2.4720724 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 231.7692205089 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: chairTSinput.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) = -231.619322329 A.U. after 1 cycles Convg = 0.3863D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 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. 30 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.84D-15 Conv= 1.00D-12. Inverted reduced A of dimension 321 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03222 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74766 -0.65470 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33717 -0.28101 Alpha virt. eigenvalues -- 0.14411 0.20687 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32783 0.33097 0.34109 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41869 0.53027 0.53980 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88000 0.88847 0.89372 Alpha virt. eigenvalues -- 0.93604 0.97942 0.98261 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12124 1.14700 1.20028 Alpha virt. eigenvalues -- 1.26124 1.28946 1.29571 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40633 1.41958 1.43378 Alpha virt. eigenvalues -- 1.45979 1.48850 1.61261 1.62752 1.67687 Alpha virt. eigenvalues -- 1.77716 1.95858 2.00080 2.28243 2.30828 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373359 0.387656 0.397096 0.438464 -0.112866 0.000555 2 H 0.387656 0.471736 -0.024066 -0.044513 0.003388 -0.000042 3 H 0.397096 -0.024066 0.474352 -0.049715 0.000553 0.001853 4 C 0.438464 -0.044513 -0.049715 5.303852 0.438413 -0.049685 5 C -0.112866 0.003388 0.000553 0.438413 5.373354 0.397078 6 H 0.000555 -0.000042 0.001853 -0.049685 0.397078 0.474366 7 H 0.003388 -0.000062 -0.000042 -0.044500 0.387638 -0.024072 8 H -0.042391 -0.002381 0.002274 0.407706 -0.042390 0.002273 9 H 0.000187 0.000000 -0.000011 0.001085 -0.010566 -0.000564 10 C -0.018445 0.000187 0.000461 -0.055871 0.093369 -0.021020 11 C -0.055832 0.001084 -0.006387 -0.052731 -0.055864 -0.006386 12 H 0.000461 -0.000011 -0.000005 -0.006390 -0.021031 0.000960 13 C 0.093202 -0.010548 -0.021015 -0.055905 -0.018463 0.000461 14 H 0.000217 -0.000016 0.000398 0.000010 0.000217 0.000398 15 H -0.010569 -0.000294 -0.000565 0.001085 0.000187 -0.000011 16 H -0.021011 -0.000563 0.000960 -0.006397 0.000461 -0.000005 7 8 9 10 11 12 1 C 0.003388 -0.042391 0.000187 -0.018445 -0.055832 0.000461 2 H -0.000062 -0.002381 0.000000 0.000187 0.001084 -0.000011 3 H -0.000042 0.002274 -0.000011 0.000461 -0.006387 -0.000005 4 C -0.044500 0.407706 0.001085 -0.055871 -0.052731 -0.006390 5 C 0.387638 -0.042390 -0.010566 0.093369 -0.055864 -0.021031 6 H -0.024072 0.002273 -0.000564 -0.021020 -0.006386 0.000960 7 H 0.471777 -0.002380 -0.000293 -0.010571 0.001085 -0.000564 8 H -0.002380 0.468750 -0.000016 0.000218 0.000011 0.000399 9 H -0.000293 -0.000016 0.471754 0.387623 -0.044448 -0.024087 10 C -0.010571 0.000218 0.387623 5.373249 0.438454 0.397059 11 C 0.001085 0.000011 -0.044448 0.438454 5.303754 -0.049698 12 H -0.000564 0.000399 -0.024087 0.397059 -0.049698 0.474428 13 C 0.000187 0.000216 0.003385 -0.112862 0.438526 0.000557 14 H -0.000016 0.000004 -0.002375 -0.042371 0.407680 0.002273 15 H 0.000000 -0.000016 -0.000062 0.003384 -0.044439 -0.000042 16 H -0.000011 0.000399 -0.000042 0.000553 -0.049751 0.001856 13 14 15 16 1 C 0.093202 0.000217 -0.010569 -0.021011 2 H -0.010548 -0.000016 -0.000294 -0.000563 3 H -0.021015 0.000398 -0.000565 0.000960 4 C -0.055905 0.000010 0.001085 -0.006397 5 C -0.018463 0.000217 0.000187 0.000461 6 H 0.000461 0.000398 -0.000011 -0.000005 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000216 0.000004 -0.000016 0.000399 9 H 0.003385 -0.002375 -0.000062 -0.000042 10 C -0.112862 -0.042371 0.003384 0.000553 11 C 0.438526 0.407680 -0.044439 -0.049751 12 H 0.000557 0.002273 -0.000042 0.001856 13 C 5.373351 -0.042378 0.387631 0.397086 14 H -0.042378 0.468752 -0.002375 0.002275 15 H 0.387631 -0.002375 0.471710 -0.024075 16 H 0.397086 0.002275 -0.024075 0.474427 Mulliken atomic charges: 1 1 C -0.433469 2 H 0.218445 3 H 0.223858 4 C -0.224908 5 C -0.433478 6 H 0.223838 7 H 0.218436 8 H 0.207322 9 H 0.218432 10 C -0.433418 11 C -0.225058 12 H 0.223836 13 C -0.433430 14 H 0.207307 15 H 0.218451 16 H 0.223838 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008833 2 H 0.000000 3 H 0.000000 4 C -0.017586 5 C 0.008796 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008850 11 C -0.017751 12 H 0.000000 13 C 0.008858 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084203 2 H 0.018076 3 H -0.009688 4 C -0.212527 5 C 0.084058 6 H -0.009700 7 H 0.018043 8 H 0.027444 9 H 0.018020 10 C 0.084432 11 C -0.212686 12 H -0.009754 13 C 0.084234 14 H 0.027481 15 H 0.018106 16 H -0.009742 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092591 2 H 0.000000 3 H 0.000000 4 C -0.185083 5 C 0.092401 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092698 11 C -0.185205 12 H 0.000000 13 C 0.092598 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0001 Z= -0.0002 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3802 YY= -35.6408 ZZ= -36.8757 XY= 0.0162 XZ= 2.0247 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4146 YY= 3.3248 ZZ= 2.0899 XY= 0.0162 XZ= 2.0247 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0067 YYY= -0.0025 ZZZ= 0.0002 XYY= -0.0001 XXY= -0.0010 XXZ= 0.0000 XZZ= -0.0013 YZZ= 0.0010 YYZ= 0.0006 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5608 YYYY= -308.2170 ZZZZ= -86.5032 XXXY= 0.1122 XXXZ= 13.2240 YYYX= 0.0370 YYYZ= -0.0240 ZZZX= 2.6549 ZZZY= -0.0060 XXYY= -111.4718 XXZZ= -73.4505 YYZZ= -68.8261 XXYZ= -0.0084 YYXZ= 4.0250 ZZXY= 0.0035 N-N= 2.317692205089D+02 E-N=-1.001879197266D+03 KE= 2.312268460225D+02 Exact polarizability: 64.154 0.016 70.934 5.805 -0.011 49.768 Approx polarizability: 63.867 0.013 69.182 7.400 -0.014 45.883 Full mass-weighted force constant matrix: Low frequencies --- -817.9004 -4.0086 -2.4536 -0.0004 0.0003 0.0005 Low frequencies --- 5.2033 209.6231 396.2541 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0573273 2.5578610 0.4530760 Diagonal vibrational hyperpolarizability: -0.0085728 0.0352302 -0.0002980 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 -- -817.9004 209.6230 396.2541 Red. masses -- 9.8891 2.2188 6.7674 Frc consts -- 3.8977 0.0574 0.6261 IR Inten -- 5.8752 1.5781 0.0000 Raman Activ -- 0.0001 0.0000 16.8980 Depolar (P) -- 0.3005 0.7300 0.3853 Depolar (U) -- 0.4621 0.8439 0.5562 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.04 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.24 -0.01 -0.02 8 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.03 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 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 12 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.24 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2878 422.0949 497.1205 Red. masses -- 4.3762 1.9982 1.8038 Frc consts -- 0.4533 0.2097 0.2626 IR Inten -- 0.0006 6.3614 0.0000 Raman Activ -- 17.2054 0.0013 3.8749 Depolar (P) -- 0.7500 0.7446 0.5420 Depolar (U) -- 0.8571 0.8536 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.26 0.23 -0.05 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.01 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 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 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 12 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.03 0.28 16 1 0.26 -0.23 -0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1498 574.9415 876.2392 Red. masses -- 1.5775 2.6372 1.6025 Frc consts -- 0.2593 0.5136 0.7249 IR Inten -- 1.2936 0.0000 171.6242 Raman Activ -- 0.0000 36.2428 0.0299 Depolar (P) -- 0.4208 0.7495 0.7139 Depolar (U) -- 0.5924 0.8568 0.8331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.34 -0.03 -0.10 3 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 6 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.13 0.03 0.03 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.34 0.03 -0.10 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.30 0.00 -0.17 9 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.38 -0.03 -0.12 10 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 11 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.16 0.00 0.02 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.15 -0.04 0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.35 0.00 -0.19 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.38 0.03 -0.12 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.15 0.04 0.03 10 11 12 A A A Frequencies -- 876.7365 905.3473 909.7351 Red. masses -- 1.3919 1.1816 1.1448 Frc consts -- 0.6304 0.5706 0.5582 IR Inten -- 0.5369 30.1969 0.0066 Raman Activ -- 9.7149 0.0001 0.7408 Depolar (P) -- 0.7221 0.7407 0.7500 Depolar (U) -- 0.8386 0.8510 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.33 -0.02 0.16 -0.42 0.02 0.17 0.20 0.11 -0.25 3 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 4 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 0.14 -0.06 -0.04 0.17 0.03 -0.05 0.29 -0.20 -0.07 7 1 -0.32 0.02 0.16 0.42 0.02 -0.17 -0.20 0.11 0.25 8 1 -0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 9 1 0.29 0.02 -0.15 -0.42 0.02 0.16 -0.21 -0.11 0.26 10 6 0.00 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 11 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.01 0.00 12 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 0.28 0.20 -0.07 13 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 15 1 0.29 -0.02 -0.15 0.42 0.02 -0.16 0.21 -0.11 -0.26 16 1 -0.13 0.06 0.03 0.18 0.03 -0.05 -0.28 0.20 0.07 13 14 15 A A A Frequencies -- 1019.2375 1087.0901 1097.1334 Red. masses -- 1.2973 1.9472 1.2736 Frc consts -- 0.7941 1.3558 0.9033 IR Inten -- 3.4641 0.0043 38.3095 Raman Activ -- 0.0000 36.5121 0.0052 Depolar (P) -- 0.4112 0.1282 0.1298 Depolar (U) -- 0.5828 0.2272 0.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.07 0.02 2 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.21 3 1 -0.24 -0.29 0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 -0.01 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.07 0.02 6 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 -0.24 0.08 0.05 7 1 -0.01 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.21 8 1 0.00 -0.20 0.00 0.32 0.00 -0.18 -0.42 0.00 0.16 9 1 0.01 0.15 -0.23 0.14 0.22 -0.29 0.11 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 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 12 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.15 15 1 -0.01 0.15 0.23 0.14 -0.22 -0.29 0.11 -0.14 -0.20 16 1 0.23 -0.29 -0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4492 1135.3005 1137.4481 Red. masses -- 1.0523 1.7023 1.0261 Frc consts -- 0.7604 1.2927 0.7822 IR Inten -- 0.0001 4.3146 2.7780 Raman Activ -- 3.5619 0.0003 0.0000 Depolar (P) -- 0.7500 0.6616 0.6774 Depolar (U) -- 0.8571 0.7963 0.8077 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 6 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 7 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 0.24 0.12 0.06 8 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 9 1 0.26 -0.16 0.10 -0.32 0.27 -0.09 -0.24 0.12 -0.05 10 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 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 -- 1164.9692 1222.1233 1247.4843 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0304 1.1305 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 21.0028 12.6378 7.7060 Depolar (P) -- 0.6652 0.0867 0.7500 Depolar (U) -- 0.7990 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.07 0.09 3 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 4 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.16 0.00 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 7 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 9 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 10 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 11 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 12 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 13 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 -0.19 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 0.40 0.20 0.00 0.03 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 -- 1267.2789 1367.8073 1391.4832 Red. masses -- 1.3421 1.4596 1.8716 Frc consts -- 1.2699 1.6089 2.1351 IR Inten -- 6.2214 2.9397 0.0001 Raman Activ -- 0.0001 0.0010 23.8949 Depolar (P) -- 0.6808 0.5720 0.2109 Depolar (U) -- 0.8101 0.7277 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.05 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.38 -0.03 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 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 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 12 1 -0.40 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 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 -- 1411.8309 1414.3600 1575.1837 Red. masses -- 1.3664 1.9605 1.4007 Frc consts -- 1.6047 2.3106 2.0476 IR Inten -- 0.0019 1.1690 4.8970 Raman Activ -- 26.0724 0.0430 0.0003 Depolar (P) -- 0.7500 0.7459 0.7203 Depolar (U) -- 0.8571 0.8545 0.8374 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.18 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.01 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 6 1 -0.08 -0.21 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.00 0.62 0.01 0.03 -0.03 0.17 0.00 -0.50 0.00 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 0.02 -0.07 -0.02 -0.01 -0.02 11 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 12 1 -0.08 0.21 -0.04 -0.11 0.37 -0.04 0.00 -0.14 -0.03 13 6 0.03 0.04 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.61 0.01 0.03 0.03 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.18 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9352 1677.6864 1679.4292 Red. masses -- 1.2442 1.4319 1.2230 Frc consts -- 1.8906 2.3746 2.0324 IR Inten -- 0.0001 0.2003 11.5181 Raman Activ -- 18.2912 0.0008 0.0110 Depolar (P) -- 0.7500 0.7417 0.7486 Depolar (U) -- 0.8571 0.8517 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 2 1 -0.07 0.19 -0.30 0.01 0.08 -0.29 -0.07 0.15 -0.31 3 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.32 0.04 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 6 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.32 0.04 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.31 8 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 9 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.16 -0.33 10 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 11 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 12 1 -0.08 -0.25 -0.01 0.11 0.34 0.03 0.08 0.34 0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.33 16 1 0.08 -0.26 0.01 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6837 1731.9068 3299.1709 Red. masses -- 1.2185 2.5152 1.0604 Frc consts -- 2.0279 4.4449 6.8001 IR Inten -- 0.0065 0.0000 18.2881 Raman Activ -- 18.7458 3.3110 1.9978 Depolar (P) -- 0.7470 0.7500 0.7491 Depolar (U) -- 0.8552 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 1 -0.06 0.15 -0.34 0.03 -0.02 0.22 0.08 0.25 0.13 3 1 0.08 0.33 0.05 -0.04 -0.32 -0.06 -0.03 0.01 -0.18 4 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 5 6 0.01 0.06 0.04 0.02 0.12 0.03 -0.01 0.04 0.01 6 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.32 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.13 -0.38 0.20 8 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 9 1 0.05 -0.15 0.32 -0.03 0.02 -0.22 0.13 0.38 0.20 10 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 11 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 12 1 -0.07 -0.31 -0.04 0.04 0.32 0.06 -0.05 0.01 -0.31 13 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 0.02 0.01 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.25 15 1 0.05 0.15 0.32 0.03 0.02 0.22 0.08 -0.25 0.13 16 1 -0.07 0.32 -0.04 -0.04 0.32 -0.06 -0.03 -0.01 -0.19 34 35 36 A A A Frequencies -- 3299.7004 3303.9704 3306.0467 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7931 6.8397 6.8075 IR Inten -- 0.7742 0.0926 42.0071 Raman Activ -- 46.5921 147.9414 0.2698 Depolar (P) -- 0.7495 0.2707 0.4020 Depolar (U) -- 0.8568 0.4260 0.5735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.13 0.37 0.19 -0.10 -0.28 -0.15 -0.11 -0.33 -0.17 3 1 -0.06 0.02 -0.36 0.04 -0.01 0.22 0.06 -0.02 0.35 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 0.04 0.01 0.26 0.04 0.01 0.24 -0.05 -0.01 -0.33 7 1 -0.08 0.25 -0.13 -0.10 0.30 -0.16 0.10 -0.30 0.15 8 1 -0.02 0.00 -0.05 0.15 0.00 0.37 0.01 0.00 0.02 9 1 -0.08 -0.25 -0.13 0.11 0.31 0.16 -0.10 -0.30 -0.16 10 6 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 12 1 0.04 -0.01 0.26 -0.05 0.01 -0.25 0.05 -0.01 0.32 13 6 0.00 0.04 0.02 0.00 0.02 0.01 0.00 0.03 0.02 14 1 -0.02 0.00 -0.06 -0.14 0.00 -0.35 -0.01 0.00 -0.02 15 1 0.13 -0.39 0.20 0.10 -0.28 0.14 0.11 -0.32 0.17 16 1 -0.06 -0.02 -0.37 -0.04 -0.01 -0.21 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.7471 3319.3838 3372.4570 Red. masses -- 1.0876 1.0836 1.1146 Frc consts -- 7.0495 7.0345 7.4692 IR Inten -- 26.3466 0.2117 6.2800 Raman Activ -- 2.7620 317.8778 0.1052 Depolar (P) -- 0.1192 0.1411 0.5970 Depolar (U) -- 0.2130 0.2473 0.7476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 2 1 0.03 0.09 0.05 -0.04 -0.12 -0.06 0.10 0.28 0.14 3 1 -0.04 0.01 -0.24 0.04 -0.01 0.25 0.06 -0.03 0.35 4 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 6 1 -0.04 -0.01 -0.24 0.04 0.01 0.24 -0.06 -0.03 -0.37 7 1 0.03 -0.09 0.05 -0.04 0.11 -0.06 -0.10 0.30 -0.14 8 1 0.25 0.00 0.62 -0.19 0.00 -0.46 0.00 0.00 -0.01 9 1 0.02 0.06 0.03 0.04 0.12 0.06 0.10 0.30 0.14 10 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 11 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 12 1 -0.03 0.01 -0.19 -0.05 0.02 -0.28 0.06 -0.03 0.37 13 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 14 1 0.21 0.00 0.53 0.23 0.00 0.57 0.00 0.00 0.00 15 1 0.02 -0.06 0.03 0.04 -0.13 0.07 -0.10 0.28 -0.14 16 1 -0.03 -0.01 -0.19 -0.05 -0.02 -0.28 -0.06 -0.03 -0.35 40 41 42 A A A Frequencies -- 3378.0854 3378.4471 3382.9655 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4888 7.4994 IR Inten -- 0.0046 0.0552 43.1869 Raman Activ -- 124.4529 93.6779 0.1139 Depolar (P) -- 0.6436 0.7477 0.7425 Depolar (U) -- 0.7832 0.8557 0.8522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 1 0.09 0.26 0.13 0.10 0.30 0.15 -0.09 -0.28 -0.14 3 1 0.05 -0.03 0.31 0.06 -0.03 0.40 -0.06 0.03 -0.38 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.03 0.38 -0.05 -0.02 -0.34 -0.05 -0.03 -0.35 7 1 0.10 -0.31 0.15 -0.09 0.25 -0.12 -0.09 0.26 -0.12 8 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 9 1 -0.08 -0.24 -0.12 -0.11 -0.32 -0.15 -0.09 -0.26 -0.13 10 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.05 0.02 -0.29 -0.06 0.03 -0.42 -0.05 0.03 -0.35 13 6 0.01 -0.03 0.05 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 15 1 -0.11 0.32 -0.15 0.08 -0.23 0.11 -0.09 0.28 -0.13 16 1 -0.07 -0.03 -0.40 0.05 0.02 0.32 -0.06 -0.03 -0.38 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.14417 447.29576 730.05194 X 0.99990 0.00109 0.01382 Y -0.00109 1.00000 -0.00003 Z -0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11864 Rotational constants (GHZ): 4.59053 4.03478 2.47207 1 imaginary frequencies ignored. Zero-point vibrational energy 400715.0 (Joules/Mol) 95.77320 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 570.12 603.26 607.30 715.24 (Kelvin) 759.89 827.21 1260.71 1261.43 1302.59 1308.90 1466.45 1564.08 1578.53 1593.37 1633.44 1636.53 1676.13 1758.36 1794.85 1823.33 1967.97 2002.03 2031.31 2034.95 2266.34 2310.58 2413.81 2416.32 2418.13 2491.82 4746.77 4747.53 4753.67 4756.66 4772.05 4775.85 4852.21 4860.31 4860.83 4867.33 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.846 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.885 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811408D-57 -57.090761 -131.456335 Total V=0 0.129240D+14 13.111398 30.190110 Vib (Bot) 0.216444D-69 -69.664655 -160.408795 Vib (Bot) 1 0.947636D+00 -0.023358 -0.053785 Vib (Bot) 2 0.451033D+00 -0.345792 -0.796215 Vib (Bot) 3 0.419008D+00 -0.377778 -0.869865 Vib (Bot) 4 0.415328D+00 -0.381609 -0.878686 Vib (Bot) 5 0.331454D+00 -0.479576 -1.104266 Vib (Bot) 6 0.303331D+00 -0.518083 -1.192929 Vib (Bot) 7 0.266381D+00 -0.574497 -1.322828 Vib (V=0) 0.344750D+01 0.537504 1.237649 Vib (V=0) 1 0.157145D+01 0.196302 0.452001 Vib (V=0) 2 0.117337D+01 0.069436 0.159882 Vib (V=0) 3 0.115236D+01 0.061586 0.141808 Vib (V=0) 4 0.115000D+01 0.060697 0.139760 Vib (V=0) 5 0.109988D+01 0.041347 0.095206 Vib (V=0) 6 0.108482D+01 0.035356 0.081411 Vib (V=0) 7 0.106653D+01 0.027974 0.064412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128262D+06 5.108097 11.761827 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020848 0.000015635 0.000016090 2 1 0.000020928 -0.000013156 0.000042558 3 1 -0.000008977 0.000009009 0.000000888 4 6 -0.000063099 0.000067686 -0.000055506 5 6 -0.000022663 -0.000048246 -0.000038671 6 1 -0.000021494 0.000025318 0.000040777 7 1 0.000002178 0.000017820 -0.000019624 8 1 0.000032115 0.000014147 -0.000010546 9 1 0.000019704 -0.000011037 0.000008907 10 6 0.000090530 -0.000015047 0.000066788 11 6 -0.000080018 0.000048843 -0.000002762 12 1 0.000016522 -0.000014279 0.000014498 13 6 0.000006569 -0.000068994 -0.000055590 14 1 0.000002693 -0.000012827 -0.000007833 15 1 -0.000007258 -0.000029712 -0.000028243 16 1 -0.000008576 0.000014841 0.000028269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090530 RMS 0.000034829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135693 RMS 0.000028303 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 --- -0.04736 0.00650 0.00800 0.00966 0.01265 Eigenvalues --- 0.01397 0.01707 0.01851 0.02669 0.03002 Eigenvalues --- 0.03159 0.03340 0.03487 0.04081 0.04158 Eigenvalues --- 0.05304 0.08106 0.08951 0.11278 0.12464 Eigenvalues --- 0.12484 0.13150 0.13336 0.15910 0.15990 Eigenvalues --- 0.17323 0.18184 0.21295 0.26741 0.31173 Eigenvalues --- 0.34553 0.35045 0.35923 0.37045 0.37746 Eigenvalues --- 0.38237 0.39601 0.39840 0.40441 0.46904 Eigenvalues --- 0.48618 0.509031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01530 -0.00599 -0.13966 0.11535 0.41157 R6 R7 R8 R9 R10 1 0.08128 0.20299 0.19589 -0.04717 0.13667 R11 R12 R13 R14 R15 1 -0.00200 -0.12568 -0.00558 0.07959 0.11828 R16 R17 R18 R19 R20 1 -0.01053 -0.05343 0.01096 0.01467 -0.19255 R21 R22 R23 R24 R25 1 -0.36965 -0.10395 -0.10989 -0.09081 -0.11046 R26 R27 R28 R29 R30 1 0.10022 -0.19090 -0.03254 0.06750 0.01514 R31 R32 R33 R34 R35 1 0.13913 0.01148 -0.13981 0.00093 -0.01573 R36 A1 A2 A3 A4 1 -0.00576 0.01734 0.06141 0.06664 -0.00355 A5 A6 A7 A8 A9 1 0.01421 -0.01184 -0.07379 -0.05708 -0.01221 A10 A11 A12 A13 A14 1 -0.05897 -0.01491 -0.07476 -0.00897 0.00151 A15 A16 A17 A18 D1 1 0.00919 0.06281 0.06700 0.01645 0.15675 D2 D3 D4 D5 D6 1 0.15069 -0.11537 -0.12143 -0.10359 0.16272 D7 D8 D9 D10 D11 1 -0.10271 0.16360 0.16719 0.15987 -0.11004 D12 D13 D14 D15 D16 1 -0.11736 0.15819 -0.11523 0.16398 -0.10944 Angle between quadratic step and forces= 70.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033285 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00003 0.00000 0.00009 0.00009 2.03333 R2 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R3 2.62510 0.00007 0.00000 0.00024 0.00024 2.62534 R4 5.05822 0.00000 0.00000 0.00012 0.00012 5.05834 R5 3.81758 0.00001 0.00000 0.00048 0.00048 3.81806 R6 6.04566 0.00000 0.00000 0.00054 0.00054 6.04620 R7 4.64226 0.00002 0.00000 0.00105 0.00105 4.64331 R8 4.64305 0.00001 0.00000 0.00026 0.00026 4.64331 R9 5.24747 0.00000 0.00000 0.00006 0.00006 5.24753 R10 2.62536 0.00002 0.00000 -0.00002 -0.00002 2.62534 R11 2.03314 -0.00003 0.00000 -0.00008 -0.00008 2.03306 R12 5.05772 -0.00001 0.00000 0.00062 0.00062 5.05834 R13 5.43998 0.00001 0.00000 0.00056 0.00056 5.44054 R14 5.24716 -0.00001 0.00000 0.00037 0.00037 5.24753 R15 5.05730 0.00002 0.00000 0.00104 0.00104 5.05834 R16 6.75282 0.00002 0.00000 0.00086 0.00086 6.75368 R17 5.24652 0.00000 0.00000 0.00101 0.00101 5.24753 R18 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R19 2.03331 -0.00001 0.00000 0.00002 0.00002 2.03333 R20 4.64268 0.00000 0.00000 0.00063 0.00063 4.64331 R21 3.81736 0.00000 0.00000 0.00071 0.00071 3.81806 R22 5.05797 0.00000 0.00000 0.00038 0.00038 5.05834 R23 4.52023 0.00000 0.00000 0.00047 0.00047 4.52070 R24 6.04553 0.00000 0.00000 0.00067 0.00067 6.04620 R25 4.52030 0.00000 0.00000 0.00040 0.00040 4.52070 R26 5.24764 -0.00001 0.00000 -0.00011 -0.00011 5.24753 R27 4.64225 0.00003 0.00000 0.00106 0.00106 4.64331 R28 6.75262 -0.00001 0.00000 0.00106 0.00106 6.75368 R29 6.04460 0.00001 0.00000 0.00160 0.00160 6.04620 R30 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R31 2.62569 -0.00014 0.00000 -0.00036 -0.00036 2.62534 R32 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R33 2.62544 -0.00007 0.00000 -0.00010 -0.00010 2.62534 R34 2.03303 0.00000 0.00000 0.00003 0.00003 2.03306 R35 2.03336 -0.00003 0.00000 -0.00003 -0.00003 2.03333 R36 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 A1 1.98662 -0.00002 0.00000 -0.00010 -0.00010 1.98651 A2 2.07685 0.00005 0.00000 0.00023 0.00023 2.07707 A3 2.07490 -0.00002 0.00000 -0.00015 -0.00015 2.07474 A4 2.10324 -0.00001 0.00000 -0.00009 -0.00009 2.10314 A5 2.06281 -0.00001 0.00000 0.00002 0.00002 2.06283 A6 2.06268 0.00001 0.00000 0.00015 0.00015 2.06283 A7 2.07505 -0.00006 0.00000 -0.00030 -0.00030 2.07474 A8 2.07688 0.00004 0.00000 0.00020 0.00020 2.07707 A9 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A10 2.07716 -0.00003 0.00000 -0.00009 -0.00009 2.07707 A11 1.98633 0.00003 0.00000 0.00018 0.00018 1.98651 A12 2.07479 -0.00002 0.00000 -0.00005 -0.00005 2.07474 A13 2.10295 0.00002 0.00000 0.00020 0.00020 2.10314 A14 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 A15 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A16 2.07738 -0.00005 0.00000 -0.00030 -0.00030 2.07707 A17 2.07447 0.00005 0.00000 0.00028 0.00028 2.07474 A18 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 D1 -3.10284 0.00002 0.00000 0.00016 0.00016 -3.10268 D2 -0.31598 0.00002 0.00000 0.00042 0.00042 -0.31556 D3 0.62479 0.00001 0.00000 0.00024 0.00024 0.62503 D4 -2.87154 0.00000 0.00000 0.00050 0.00050 -2.87103 D5 -0.62497 -0.00003 0.00000 -0.00006 -0.00006 -0.62503 D6 3.10258 -0.00001 0.00000 0.00011 0.00011 3.10268 D7 2.87133 -0.00002 0.00000 -0.00029 -0.00029 2.87103 D8 0.31569 0.00000 0.00000 -0.00013 -0.00013 0.31556 D9 3.10257 0.00001 0.00000 0.00012 0.00012 3.10268 D10 0.31592 0.00001 0.00000 -0.00035 -0.00035 0.31556 D11 -0.62530 -0.00003 0.00000 0.00027 0.00027 -0.62503 D12 2.87124 -0.00003 0.00000 -0.00021 -0.00021 2.87103 D13 -3.10241 -0.00001 0.00000 -0.00027 -0.00027 -3.10268 D14 0.62528 -0.00001 0.00000 -0.00025 -0.00025 0.62503 D15 -0.31577 -0.00001 0.00000 0.00021 0.00021 -0.31556 D16 -2.87126 -0.00001 0.00000 0.00023 0.00023 -2.87103 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-1.482533D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3891 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0202 -DE/DX = 0.0 ! ! R6 R(1,14) 3.1992 -DE/DX = 0.0 ! ! R7 R(1,15) 2.4566 -DE/DX = 0.0 ! ! R8 R(2,13) 2.457 -DE/DX = 0.0 ! ! R9 R(3,11) 2.7768 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,10) 2.6764 -DE/DX = 0.0 ! ! R13 R(4,11) 2.8787 -DE/DX = 0.0 ! ! R14 R(4,12) 2.7767 -DE/DX = 0.0 ! ! R15 R(4,13) 2.6762 -DE/DX = 0.0 ! ! R16 R(4,14) 3.5734 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7763 -DE/DX = 0.0 ! ! R18 R(5,6) 1.0743 -DE/DX = 0.0 ! ! R19 R(5,7) 1.076 -DE/DX = 0.0 ! ! R20 R(5,9) 2.4568 -DE/DX = 0.0 ! ! R21 R(5,10) 2.0201 -DE/DX = 0.0 ! ! R22 R(5,11) 2.6766 -DE/DX = 0.0 ! ! R23 R(5,12) 2.392 -DE/DX = 0.0 ! ! R24 R(5,14) 3.1992 -DE/DX = 0.0 ! ! R25 R(6,10) 2.392 -DE/DX = 0.0 ! ! R26 R(6,11) 2.7769 -DE/DX = 0.0 ! ! R27 R(7,10) 2.4566 -DE/DX = 0.0 ! ! R28 R(8,11) 3.5733 -DE/DX = 0.0 ! ! R29 R(8,13) 3.1987 -DE/DX = 0.0 ! ! R30 R(9,10) 1.076 -DE/DX = 0.0 ! ! R31 R(10,11) 1.3895 -DE/DX = -0.0001 ! ! R32 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R33 R(11,13) 1.3893 -DE/DX = -0.0001 ! ! R34 R(11,14) 1.0758 -DE/DX = 0.0 ! ! R35 R(13,15) 1.076 -DE/DX = 0.0 ! ! R36 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8247 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9947 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 118.8828 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.5066 -DE/DX = 0.0 ! ! A5 A(1,4,8) 118.1905 -DE/DX = 0.0 ! ! A6 A(5,4,8) 118.1826 -DE/DX = 0.0 ! ! A7 A(4,5,6) 118.8915 -DE/DX = -0.0001 ! ! A8 A(4,5,7) 118.9963 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.8181 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0127 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8082 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8768 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4899 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1913 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1938 -DE/DX = 0.0 ! ! A16 A(11,13,15) 119.0248 -DE/DX = -0.0001 ! ! A17 A(11,13,16) 118.8583 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8181 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7797 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -18.1043 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.7977 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -164.527 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) -35.8082 -DE/DX = 0.0 ! ! D6 D(1,4,5,7) 177.7646 -DE/DX = 0.0 ! ! D7 D(8,4,5,6) 164.5149 -DE/DX = 0.0 ! ! D8 D(8,4,5,7) 18.0877 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 177.764 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 18.1008 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) -35.8269 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) 164.5099 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) -177.7551 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) 35.8261 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) -18.0924 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) -164.5112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|17-Feb-2009|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.233094893,-0.0549807183,0.0998982471|H,-0.2530129129,0.1927506 292,1.146746641|H,0.752847752,-0.0580104166,-0.326617397|C,-1.30876457 09,0.3110671257,-0.6992639735|C,-1.336903148,-0.0331173567,-2.04494074 32|H,-0.4168959983,-0.0347204155,-2.599631834|H,-2.1983741138,0.231085 8755,-2.6329887461|H,-2.2391892871,0.5564731748,-0.21798501|H,-1.53156 87991,-2.2872644062,-3.0024306481|C,-1.5511877692,-2.03978293,-1.95545 89933|C,-0.4754008423,-2.4062470928,-1.1560969919|H,-2.5371477015,-2.0 368280226,-1.5289564658|C,-0.4474674254,-2.0617515182,0.1895485396|H,0 .4549366826,-2.6518513691,-1.6373153045|H,0.4136437836,-2.3257355361,0 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 17 16:05:56 2009.