Entering Link 1 = C:\G03W\l1.exe PID= 3996. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 16-Dec-2008 ****************************************** %chk=chair_ts_guess_opt1 %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; ------------------- chair_ts_guess_opt1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 H 9 B10 1 A9 2 D8 0 H 9 B11 1 A10 2 D9 0 C 10 B12 9 A11 1 D10 0 H 10 B13 9 A12 1 D11 0 H 13 B14 10 A13 9 D12 0 H 13 B15 10 A14 9 D13 0 Variables: B1 1.38855 B2 1.38855 B3 1.07398 B4 1.07223 B5 1.07564 B6 1.07223 B7 1.07398 B8 3.19922 B9 1.38855 B10 1.07398 B11 1.07223 B12 1.38855 B13 1.07564 B14 1.07223 B15 1.07398 A1 124.30536 A2 121.1212 A3 121.41968 A4 117.84732 A5 121.41968 A6 121.1212 A7 54.70675 A8 54.5094 A9 84.78819 A10 133.81426 A11 124.30536 A12 117.84732 A13 121.41968 A14 121.1212 D1 0. D2 180. D3 -180. D4 180. D5 0. D6 -50.31653 D7 175.55634 D8 -49.81877 D9 73.83455 D10 55.88758 D11 -124.11242 D12 180. D13 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6467 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.2018 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.5891 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.2601 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6514 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.4802 calculate D2E/DX2 analytically ! ! R12 R(2,16) 2.6429 calculate D2E/DX2 analytically ! ! R13 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(3,8) 1.074 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.1008 calculate D2E/DX2 analytically ! ! R16 R(3,10) 2.6563 calculate D2E/DX2 analytically ! ! R17 R(3,11) 2.2101 calculate D2E/DX2 analytically ! ! R18 R(3,12) 2.3811 calculate D2E/DX2 analytically ! ! R19 R(4,10) 2.3431 calculate D2E/DX2 analytically ! ! R20 R(4,13) 2.1026 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.5947 calculate D2E/DX2 analytically ! ! R22 R(7,9) 2.512 calculate D2E/DX2 analytically ! ! R23 R(8,9) 2.0644 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.3544 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R27 R(9,12) 1.0722 calculate D2E/DX2 analytically ! ! R28 R(10,13) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R30 R(13,15) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4197 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.4591 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.3054 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 121.4197 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.1212 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 117.4591 calculate D2E/DX2 analytically ! ! A13 A(9,10,13) 124.3054 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A15 A(13,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(10,13,15) 121.4197 calculate D2E/DX2 analytically ! ! A17 A(10,13,16) 121.1212 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(11,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D10 D(11,9,10,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,10,13,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(9,10,13,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(14,10,13,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(14,10,13,16) 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= 75 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 6 0 0.000000 0.000000 1.388549 3 6 0 1.147005 0.000000 2.171140 4 1 0 0.919411 0.000000 -0.555088 5 1 0 -0.915007 0.000000 -0.558954 6 1 0 -0.951079 0.000000 1.891000 7 1 0 1.093026 0.000000 3.242006 8 1 0 2.123716 0.000000 1.724515 9 6 0 1.667385 2.009555 1.848387 10 6 0 1.730489 1.948429 0.462620 11 1 0 0.733095 2.163222 2.355266 12 1 0 2.546693 1.905548 2.453092 13 6 0 0.631958 2.075201 -0.377158 14 1 0 2.693699 1.792628 0.009894 15 1 0 0.733997 2.020473 -1.443114 16 1 0 -0.354058 2.232148 0.018540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 C 2.455498 1.388549 0.000000 4 H 1.073983 2.150126 2.735712 0.000000 5 H 1.072225 2.151745 3.421302 1.834422 0.000000 6 H 2.116703 1.075643 2.116703 3.079299 2.450220 7 H 3.421302 2.151745 1.072225 3.801061 4.298778 8 H 2.735712 2.150126 1.073983 2.578166 3.801061 9 C 3.199222 2.651403 2.100780 3.220942 4.062309 10 C 2.646694 2.765559 2.656290 2.343065 3.440733 11 H 3.280890 2.480222 2.210148 3.631034 3.986032 12 H 4.016767 3.354103 2.381121 3.915138 4.968591 13 C 2.201836 2.797062 3.326494 2.102557 2.594728 14 H 3.235681 3.517133 3.205739 2.584728 4.069381 15 H 2.589139 3.555190 4.161216 2.214787 2.753773 16 H 2.260129 2.642871 3.445194 2.633108 2.372899 6 7 8 9 10 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079299 1.834422 0.000000 9 C 3.300982 2.512046 2.064435 0.000000 10 C 3.609357 3.453654 2.354439 1.388549 0.000000 11 H 2.780560 2.365457 2.647868 1.073983 2.150126 12 H 4.022619 2.523221 2.083470 1.072225 2.151745 13 C 3.457891 4.197308 3.308902 2.455498 1.388549 14 H 4.476213 4.027682 2.545254 2.116703 1.075643 15 H 4.247129 5.114837 4.005933 3.421302 2.151745 16 H 2.974058 4.179386 3.745958 2.735712 2.150126 11 12 13 14 15 11 H 0.000000 12 H 1.834422 0.000000 13 C 2.735712 3.421302 0.000000 14 H 3.079299 2.450220 2.116703 0.000000 15 H 3.801061 4.298778 1.072225 2.450220 0.000000 16 H 2.578166 3.801061 1.073983 3.079299 1.834422 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 -0.148860 1.579990 -0.277409 2 6 0 -1.149470 0.773820 0.248839 3 6 0 -1.545960 -0.439204 -0.298370 4 1 0 0.385376 1.294139 -1.164157 5 1 0 0.120344 2.509723 0.183885 6 1 0 -1.650398 1.111177 1.138935 7 1 0 -2.325524 -1.025228 0.147189 8 1 0 -1.081519 -0.825926 -1.186165 9 6 0 0.124649 -1.550144 0.324650 10 6 0 1.091038 -0.758306 -0.281283 11 1 0 -0.272865 -1.299423 1.290342 12 1 0 -0.253231 -2.433444 -0.151432 13 6 0 1.621739 0.395667 0.279762 14 1 0 1.452303 -1.058583 -1.248924 15 1 0 2.367686 0.973037 -0.230016 16 1 0 1.299014 0.743594 1.243212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348750 3.9888083 2.4240197 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 231.2535314096 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) = -231.563055418 A.U. after 14 cycles Convg = 0.1844D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 4 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.88D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 66.16 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 -- -11.17373 -11.17245 -11.17172 -11.16434 -11.15894 Alpha occ. eigenvalues -- -11.15669 -1.10308 -1.03009 -0.96197 -0.87047 Alpha occ. eigenvalues -- -0.77259 -0.74910 -0.66100 -0.64152 -0.61835 Alpha occ. eigenvalues -- -0.58397 -0.54284 -0.52139 -0.51382 -0.50204 Alpha occ. eigenvalues -- -0.46107 -0.30554 -0.27687 Alpha virt. eigenvalues -- 0.14043 0.17191 0.27045 0.28398 0.29387 Alpha virt. eigenvalues -- 0.29552 0.32396 0.36216 0.36819 0.37238 Alpha virt. eigenvalues -- 0.38520 0.39721 0.41654 0.53070 0.55320 Alpha virt. eigenvalues -- 0.58214 0.59285 0.87141 0.90444 0.92425 Alpha virt. eigenvalues -- 0.93440 0.98733 1.00820 1.01874 1.06251 Alpha virt. eigenvalues -- 1.06637 1.07601 1.13546 1.18457 1.19618 Alpha virt. eigenvalues -- 1.22668 1.28459 1.30796 1.32145 1.33978 Alpha virt. eigenvalues -- 1.36919 1.37262 1.40957 1.42452 1.43389 Alpha virt. eigenvalues -- 1.48534 1.55292 1.64719 1.65675 1.71651 Alpha virt. eigenvalues -- 1.74521 1.86266 2.05468 2.23052 2.24709 Alpha virt. eigenvalues -- 2.61629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372638 0.462102 -0.091890 0.409772 0.392335 -0.037344 2 C 0.462102 5.307151 0.419862 -0.050633 -0.046458 0.405444 3 C -0.091890 0.419862 5.409785 0.001977 0.002324 -0.039756 4 H 0.409772 -0.050633 0.001977 0.457409 -0.021043 0.001783 5 H 0.392335 -0.046458 0.002324 -0.021043 0.459135 -0.001377 6 H -0.037344 0.405444 -0.039756 0.001783 -0.001377 0.452015 7 H 0.002292 -0.046039 0.392151 -0.000002 -0.000042 -0.001270 8 H 0.002035 -0.048771 0.406850 0.001246 -0.000003 0.001787 9 C -0.016248 -0.054374 0.052083 0.000522 0.000116 0.000233 10 C -0.054767 -0.050077 -0.055309 -0.016281 0.001211 0.000085 11 H 0.000780 -0.008802 -0.022836 0.000054 0.000000 0.000526 12 H 0.000163 0.001630 -0.012414 -0.000011 0.000000 -0.000019 13 C 0.020003 -0.032567 -0.011293 -0.026828 -0.002461 0.000214 14 H 0.000356 0.000367 0.000203 0.000545 -0.000011 0.000002 15 H -0.004896 0.000906 0.000055 -0.001371 -0.000125 -0.000007 16 H -0.014340 -0.005285 0.000349 0.001183 -0.001032 0.000284 7 8 9 10 11 12 1 C 0.002292 0.002035 -0.016248 -0.054767 0.000780 0.000163 2 C -0.046039 -0.048771 -0.054374 -0.050077 -0.008802 0.001630 3 C 0.392151 0.406850 0.052083 -0.055309 -0.022836 -0.012414 4 H -0.000002 0.001246 0.000522 -0.016281 0.000054 -0.000011 5 H -0.000042 -0.000003 0.000116 0.001211 0.000000 0.000000 6 H -0.001270 0.001787 0.000233 0.000085 0.000526 -0.000019 7 H 0.454442 -0.020300 -0.005493 0.001507 -0.001061 -0.000434 8 H -0.020300 0.457351 -0.035020 -0.015006 0.002305 -0.002611 9 C -0.005493 -0.035020 5.426885 0.425167 0.400448 0.393103 10 C 0.001507 -0.015006 0.425167 5.351051 -0.048251 -0.047004 11 H -0.001061 0.002305 0.400448 -0.048251 0.443190 -0.018913 12 H -0.000434 -0.002611 0.393103 -0.047004 -0.018913 0.456894 13 C 0.000055 0.000509 -0.093041 0.462506 0.001662 0.002343 14 H -0.000012 0.000957 -0.039910 0.404213 0.001790 -0.001146 15 H 0.000000 -0.000003 0.002329 -0.047613 0.000000 -0.000044 16 H 0.000000 0.000035 0.001649 -0.049057 0.001259 -0.000007 13 14 15 16 1 C 0.020003 0.000356 -0.004896 -0.014340 2 C -0.032567 0.000367 0.000906 -0.005285 3 C -0.011293 0.000203 0.000055 0.000349 4 H -0.026828 0.000545 -0.001371 0.001183 5 H -0.002461 -0.000011 -0.000125 -0.001032 6 H 0.000214 0.000002 -0.000007 0.000284 7 H 0.000055 -0.000012 0.000000 0.000000 8 H 0.000509 0.000957 -0.000003 0.000035 9 C -0.093041 -0.039910 0.002329 0.001649 10 C 0.462506 0.404213 -0.047613 -0.049057 11 H 0.001662 0.001790 0.000000 0.001259 12 H 0.002343 -0.001146 -0.000044 -0.000007 13 C 5.364077 -0.038176 0.392353 0.399928 14 H -0.038176 0.451792 -0.001221 0.001774 15 H 0.392353 -0.001221 0.457305 -0.020001 16 H 0.399928 0.001774 -0.020001 0.440037 Mulliken atomic charges: 1 1 C -0.442992 2 C -0.254456 3 C -0.452142 4 H 0.241677 5 H 0.217431 6 H 0.217399 7 H 0.224207 8 H 0.248639 9 C -0.458451 10 C -0.262376 11 H 0.247849 12 H 0.228469 13 C -0.439283 14 H 0.218477 15 H 0.222332 16 H 0.243224 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016115 2 C -0.037058 3 C 0.020703 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.017867 10 C -0.043899 11 H 0.000000 12 H 0.000000 13 C 0.026272 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.073966 2 C -0.088883 3 C -0.050112 4 H 0.050503 5 H 0.044359 6 H 0.025467 7 H 0.039704 8 H 0.056344 9 C -0.079578 10 C -0.104655 11 H 0.048219 12 H 0.050538 13 C -0.034195 14 H 0.027088 15 H 0.045113 16 H 0.044056 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020896 2 C -0.063417 3 C 0.045935 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.019179 10 C -0.077568 11 H 0.000000 12 H 0.000000 13 C 0.054975 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 573.8739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0304 Y= -0.1216 Z= 0.1035 Tot= 0.1626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4283 YY= -38.7435 ZZ= -38.3060 XY= 4.9653 XZ= -3.7402 YZ= 2.7966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9357 YY= 0.7491 ZZ= 1.1866 XY= 4.9653 XZ= -3.7402 YZ= 2.7966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7461 YYY= 0.3207 ZZZ= 0.7265 XYY= -0.7396 XXY= 0.8746 XXZ= 0.7522 XZZ= 0.9186 YZZ= -0.4920 YYZ= 0.2424 XYZ= -0.2898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -375.7211 YYYY= -329.7303 ZZZZ= -88.5264 XXXY= 21.9151 XXXZ= -19.2569 YYYX= 18.5779 YYYZ= 14.6873 ZZZX= -7.5397 ZZZY= 5.6588 XXYY= -119.3459 XXZZ= -76.9284 YYZZ= -71.9154 XXYZ= 3.1592 YYXZ= -5.6965 ZZXY= 2.2042 N-N= 2.312535314096D+02 E-N=-1.000645040952D+03 KE= 2.312389800376D+02 Exact polarizability: 76.836 2.247 73.643 0.566 0.251 47.990 Approx polarizability: 74.456 4.505 72.826 -2.560 2.317 42.992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011753212 0.014855637 0.016102343 2 6 -0.006888183 -0.043311942 -0.016676472 3 6 0.008609855 0.031456050 -0.017203279 4 1 -0.009505079 -0.033408176 0.001582818 5 1 -0.000107132 -0.004215919 0.000196125 6 1 -0.000314061 0.001952178 0.000267943 7 1 0.000048867 -0.005649512 -0.000037531 8 1 -0.005571725 -0.038889318 0.005933924 9 6 -0.019094708 -0.028274244 0.000216532 10 6 -0.002580785 0.059873473 -0.012651962 11 1 0.008494354 0.027251327 -0.001910023 12 1 0.001273459 0.013165699 -0.000576852 13 6 0.006266546 -0.018158755 0.028805157 14 1 0.000455138 -0.001827926 -0.000387505 15 1 0.000509809 0.003527510 0.000172674 16 1 0.006650432 0.021653918 -0.003833892 ------------------------------------------------------------------- Cartesian Forces: Max 0.059873473 RMS 0.017483833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026925575 RMS 0.008761781 Search for a saddle point. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04969 0.00765 0.01304 0.01511 0.01693 Eigenvalues --- 0.01982 0.02209 0.02261 0.02300 0.02434 Eigenvalues --- 0.02447 0.03011 0.03358 0.03739 0.03910 Eigenvalues --- 0.04902 0.08537 0.08995 0.10622 0.11135 Eigenvalues --- 0.11897 0.12303 0.12566 0.12791 0.15401 Eigenvalues --- 0.15659 0.17482 0.20620 0.28916 0.35975 Eigenvalues --- 0.36503 0.37096 0.38219 0.38835 0.39090 Eigenvalues --- 0.39147 0.39698 0.40274 0.40395 0.46538 Eigenvalues --- 0.48057 0.492461000.000001000.000001000.00000 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 0.12625 0.00253 0.01014 -0.14385 -0.35470 R6 R7 R8 R9 R10 1 -0.25470 0.02531 -0.13571 0.00066 0.16151 R11 R12 R13 R14 R15 1 0.00217 -0.03013 -0.01173 -0.00300 0.36788 R16 R17 R18 R19 R20 1 0.15811 0.00933 0.17995 0.01674 0.03225 R21 R22 R23 R24 R25 1 -0.22918 0.22260 -0.01610 0.00774 -0.14053 R26 R27 R28 R29 R30 1 -0.00210 -0.00784 0.12764 -0.00060 0.01247 R31 A1 A2 A3 A4 1 0.00063 -0.01578 -0.01751 0.03330 0.00973 A5 A6 A7 A8 A9 1 -0.02739 0.01766 0.01831 0.01357 -0.03188 A10 A11 A12 A13 A14 1 0.01885 0.02025 -0.03910 -0.01533 0.03012 A15 A16 A17 A18 D1 1 -0.01479 -0.00809 -0.01561 0.02370 0.09196 D2 D3 D4 D5 D6 1 0.11019 -0.18337 -0.16514 -0.16595 0.14466 D7 D8 D9 D10 D11 1 -0.18418 0.12643 0.11192 0.12473 -0.21217 D12 D13 D14 D15 D16 1 -0.19937 -0.17195 0.12515 -0.18476 0.11234 RFO step: Lambda0=2.216501684D-03 Lambda=-4.36647365D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.03248610 RMS(Int)= 0.00110479 Iteration 2 RMS(Cart)= 0.00101436 RMS(Int)= 0.00061239 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00061239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.02182 0.00000 -0.00580 -0.00630 2.61768 R2 2.02953 -0.01087 0.00000 -0.00730 -0.00716 2.02237 R3 2.02621 -0.00141 0.00000 0.00072 0.00069 2.02690 R4 5.00153 0.00388 0.00000 -0.00212 -0.00248 4.99905 R5 4.16087 0.00245 0.00000 -0.06253 -0.06258 4.09828 R6 4.89276 0.00208 0.00000 -0.04389 -0.04433 4.84844 R7 4.27103 0.01005 0.00000 0.05733 0.05712 4.32815 R8 2.62398 -0.00728 0.00000 -0.01048 -0.01080 2.61318 R9 2.03267 0.00040 0.00000 -0.00047 -0.00047 2.03220 R10 5.01042 0.00200 0.00000 0.01571 0.01593 5.02635 R11 4.68694 0.00472 0.00000 0.05472 0.05496 4.74190 R12 4.99430 -0.00358 0.00000 0.01001 0.01065 5.00496 R13 2.02621 0.00120 0.00000 0.00076 0.00089 2.02710 R14 2.02953 -0.01151 0.00000 -0.00754 -0.00740 2.02214 R15 3.96990 -0.00216 0.00000 -0.00083 -0.00088 3.96902 R16 5.01966 -0.00168 0.00000 0.00515 0.00512 5.02478 R17 4.17657 0.01062 0.00000 0.05216 0.05197 4.22855 R18 4.49967 0.00575 0.00000 0.03578 0.03559 4.53525 R19 4.42775 0.00754 0.00000 0.07374 0.07458 4.50233 R20 3.97326 0.01529 0.00000 0.08519 0.08474 4.05799 R21 4.90332 0.00256 0.00000 -0.03742 -0.03736 4.86596 R22 4.74708 -0.00220 0.00000 0.00347 0.00324 4.75032 R23 3.90122 0.01964 0.00000 0.08823 0.08781 3.98902 R24 4.44925 0.00656 0.00000 0.06667 0.06742 4.51667 R25 2.62398 -0.00942 0.00000 -0.01207 -0.01223 2.61175 R26 2.02953 -0.00827 0.00000 -0.00556 -0.00551 2.02403 R27 2.02621 -0.00327 0.00000 -0.00118 -0.00109 2.02512 R28 2.62398 -0.02693 0.00000 -0.00760 -0.00770 2.61628 R29 2.03267 0.00084 0.00000 -0.00026 -0.00026 2.03241 R30 2.02621 -0.00143 0.00000 0.00110 0.00134 2.02755 R31 2.02953 -0.00708 0.00000 -0.00517 -0.00516 2.02437 A1 2.11396 -0.00113 0.00000 -0.01015 -0.01218 2.10178 A2 2.11917 0.00099 0.00000 0.00469 0.00356 2.12273 A3 2.05005 0.00014 0.00000 0.00547 0.00431 2.05436 A4 2.16954 -0.01262 0.00000 -0.02265 -0.02360 2.14593 A5 2.05682 0.00640 0.00000 0.01094 0.01106 2.06789 A6 2.05682 0.00622 0.00000 0.01171 0.01182 2.06865 A7 2.11917 0.00035 0.00000 0.00433 0.00381 2.12298 A8 2.11396 -0.00151 0.00000 -0.00715 -0.00834 2.10563 A9 2.05005 0.00115 0.00000 0.00282 0.00240 2.05244 A10 2.11396 -0.00105 0.00000 -0.00725 -0.00799 2.10597 A11 2.11917 0.00162 0.00000 0.00572 0.00514 2.12431 A12 2.05005 -0.00057 0.00000 0.00153 0.00101 2.05106 A13 2.16954 -0.01046 0.00000 -0.02305 -0.02388 2.14566 A14 2.05682 0.00534 0.00000 0.01191 0.01183 2.06866 A15 2.05682 0.00512 0.00000 0.01114 0.01106 2.06788 A16 2.11917 -0.00159 0.00000 0.00391 0.00237 2.12155 A17 2.11396 0.00360 0.00000 -0.00625 -0.00829 2.10567 A18 2.05005 -0.00201 0.00000 0.00234 0.00091 2.05096 D1 0.00000 0.01500 0.00000 0.08432 0.08387 0.08387 D2 3.14159 0.00593 0.00000 0.04267 0.04252 -3.09907 D3 3.14159 0.00266 0.00000 -0.01801 -0.01807 3.12352 D4 0.00000 -0.00641 0.00000 -0.05965 -0.05942 -0.05942 D5 3.14159 0.00187 0.00000 -0.00039 -0.00011 3.14149 D6 0.00000 -0.01699 0.00000 -0.07230 -0.07194 -0.07194 D7 0.00000 0.01094 0.00000 0.04125 0.04126 0.04126 D8 3.14159 -0.00792 0.00000 -0.03065 -0.03057 3.11102 D9 0.00000 -0.01734 0.00000 -0.07487 -0.07463 -0.07463 D10 -3.14159 -0.00711 0.00000 -0.02607 -0.02622 3.11538 D11 3.14159 0.00199 0.00000 -0.00812 -0.00780 3.13380 D12 0.00000 0.01222 0.00000 0.04069 0.04062 0.04062 D13 3.14159 0.00354 0.00000 -0.01138 -0.01182 3.12977 D14 0.00000 0.01893 0.00000 0.09879 0.09820 0.09820 D15 0.00000 -0.00670 0.00000 -0.06018 -0.06022 -0.06022 D16 3.14159 0.00870 0.00000 0.04999 0.04981 -3.09178 Item Value Threshold Converged? Maximum Force 0.026926 0.000450 NO RMS Force 0.008762 0.000300 NO Maximum Displacement 0.107708 0.001800 NO RMS Displacement 0.032692 0.001200 NO Predicted change in Energy=-1.426281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016523 0.005910 0.000027 2 6 0 -0.007940 -0.004333 1.384989 3 6 0 1.138880 0.003211 2.157633 4 1 0 0.946363 -0.056996 -0.526043 5 1 0 -0.886327 -0.016749 -0.578591 6 1 0 -0.961669 0.020278 1.881240 7 1 0 1.095327 -0.004898 3.229414 8 1 0 2.104940 -0.048640 1.700375 9 6 0 1.666410 2.011405 1.841115 10 6 0 1.736585 1.962001 0.461706 11 1 0 0.733911 2.196807 2.334331 12 1 0 2.542129 1.927624 2.453099 13 6 0 0.621165 2.058546 -0.352722 14 1 0 2.694820 1.797918 0.001732 15 1 0 0.702445 2.028203 -1.422143 16 1 0 -0.343231 2.266918 0.064534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385216 0.000000 3 C 2.432068 1.382835 0.000000 4 H 1.070191 2.136706 2.691246 0.000000 5 H 1.072590 2.151131 3.404230 1.833885 0.000000 6 H 2.120384 1.075393 2.118724 3.072714 2.461263 7 H 3.404832 2.149210 1.072696 3.758772 4.292785 8 H 2.693630 2.136748 1.070068 2.509842 3.760635 9 C 3.183354 2.659830 2.100313 3.224933 4.060154 10 C 2.645384 2.786088 2.659000 2.382530 3.446351 11 H 3.280800 2.509304 2.237651 3.647808 4.001264 12 H 4.011139 3.372858 2.399953 3.919244 4.972529 13 C 2.168719 2.769636 3.285470 2.147397 2.574956 14 H 3.222511 3.530782 3.207778 2.603144 4.056403 15 H 2.565683 3.537773 4.135924 2.282662 2.723528 16 H 2.290358 2.648508 3.420831 2.722574 2.433864 6 7 8 9 10 6 H 0.000000 7 H 2.459561 0.000000 8 H 3.072711 1.832810 0.000000 9 C 3.297423 2.513760 2.110901 0.000000 10 C 3.614684 3.455447 2.390118 1.382076 0.000000 11 H 2.795991 2.404018 2.706224 1.071069 2.137104 12 H 4.030086 2.535851 2.159478 1.071647 2.148425 13 C 3.413282 4.161050 3.295000 2.430572 1.384476 14 H 4.479116 4.028208 2.577426 2.118145 1.075507 15 H 4.208727 5.091645 4.003797 3.402700 2.150050 16 H 2.954704 4.152958 3.745840 2.694473 2.139241 11 12 13 14 15 11 H 0.000000 12 H 1.831999 0.000000 13 C 2.692968 3.402921 0.000000 14 H 3.073320 2.459541 2.119814 0.000000 15 H 3.760388 4.290927 1.072935 2.459677 0.000000 16 H 2.513389 3.761072 1.071253 3.074681 1.833204 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 -0.370449 1.529787 -0.278404 2 6 0 -1.251623 0.606031 0.259211 3 6 0 -1.458384 -0.645339 -0.291746 4 1 0 0.132800 1.325694 -1.200573 5 1 0 -0.238670 2.500998 0.157295 6 1 0 -1.770283 0.859781 1.166445 7 1 0 -2.146269 -1.344628 0.142405 8 1 0 -0.981460 -0.923232 -1.208460 9 6 0 0.355965 -1.512288 0.314763 10 6 0 1.200206 -0.598830 -0.287720 11 1 0 -0.036379 -1.329906 1.294556 12 1 0 0.117822 -2.449367 -0.147405 13 6 0 1.517871 0.622328 0.282049 14 1 0 1.593649 -0.828022 -1.262086 15 1 0 2.184667 1.310605 -0.200493 16 1 0 1.182616 0.867944 1.269399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5785502 3.9971373 2.4469668 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 231.8460526050 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) = -231.577271160 A.U. after 14 cycles Convg = 0.2576D-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 0.009316146 0.015976526 0.009467663 2 6 -0.005766456 -0.037997717 -0.011083938 3 6 0.006610354 0.026480571 -0.012317081 4 1 -0.007311863 -0.029503505 -0.000580382 5 1 0.000461619 -0.003300036 0.000034605 6 1 -0.000124067 0.001845064 0.000180054 7 1 0.000248902 -0.004764736 -0.000352768 8 1 -0.003109344 -0.033576595 0.005524669 9 6 -0.014436705 -0.024121976 0.001518622 10 6 -0.000324489 0.051377147 -0.008827808 11 1 0.006690195 0.024123526 -0.000332326 12 1 0.001347720 0.010824676 -0.000225709 13 6 0.001790686 -0.017478366 0.020401947 14 1 0.000192687 -0.001672112 -0.000223434 15 1 0.000036369 0.002722698 0.000649865 16 1 0.004378249 0.019064838 -0.003833978 ------------------------------------------------------------------- Cartesian Forces: Max 0.051377147 RMS 0.014752548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017271295 RMS 0.006715541 Search for a saddle point. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04998 0.00828 0.01304 0.01519 0.01695 Eigenvalues --- 0.01937 0.02208 0.02254 0.02301 0.02430 Eigenvalues --- 0.02445 0.03011 0.03352 0.03731 0.03916 Eigenvalues --- 0.04917 0.08595 0.08997 0.10598 0.11116 Eigenvalues --- 0.11892 0.12296 0.12547 0.12786 0.15393 Eigenvalues --- 0.15650 0.17477 0.20630 0.28912 0.35972 Eigenvalues --- 0.36496 0.37100 0.38216 0.38819 0.39078 Eigenvalues --- 0.39147 0.39681 0.40265 0.40387 0.46535 Eigenvalues --- 0.48132 0.492621000.000001000.000001000.00000 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 0.12662 0.00275 0.00940 -0.14628 -0.35732 R6 R7 R8 R9 R10 1 -0.25485 0.02557 -0.13457 0.00066 0.16190 R11 R12 R13 R14 R15 1 0.00362 -0.02830 -0.01180 -0.00327 0.36664 R16 R17 R18 R19 R20 1 0.16038 0.01087 0.18215 0.02216 0.03378 R21 R22 R23 R24 R25 1 -0.22765 0.22233 -0.01215 0.00935 -0.13979 R26 R27 R28 R29 R30 1 -0.00198 -0.00808 0.12907 -0.00058 0.01266 R31 A1 A2 A3 A4 1 0.00072 -0.02382 -0.02474 0.02513 0.01094 A5 A6 A7 A8 A9 1 -0.02774 0.01739 0.02351 0.02173 -0.02693 A10 A11 A12 A13 A14 1 0.02588 0.02583 -0.03395 -0.01367 0.02908 A15 A16 A17 A18 D1 1 -0.01598 -0.01784 -0.02352 0.01401 0.09241 D2 D3 D4 D5 D6 1 0.10964 -0.18243 -0.16519 -0.16606 0.14096 D7 D8 D9 D10 D11 1 -0.18228 0.12474 0.10844 0.12278 -0.21202 D12 D13 D14 D15 D16 1 -0.19768 -0.17288 0.12597 -0.18603 0.11281 RFO step: Lambda0=8.404709417D-04 Lambda=-3.57143415D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02845294 RMS(Int)= 0.00097389 Iteration 2 RMS(Cart)= 0.00083267 RMS(Int)= 0.00057013 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00057013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61768 -0.01401 0.00000 -0.00352 -0.00388 2.61380 R2 2.02237 -0.00696 0.00000 -0.00414 -0.00403 2.01834 R3 2.02690 -0.00076 0.00000 0.00071 0.00069 2.02759 R4 4.99905 0.00269 0.00000 -0.00290 -0.00322 4.99583 R5 4.09828 0.00003 0.00000 -0.05818 -0.05820 4.04008 R6 4.84844 0.00015 0.00000 -0.04068 -0.04098 4.80746 R7 4.32815 0.00834 0.00000 0.05235 0.05218 4.38033 R8 2.61318 -0.00437 0.00000 -0.00500 -0.00526 2.60792 R9 2.03220 0.00024 0.00000 -0.00048 -0.00048 2.03172 R10 5.02635 0.00145 0.00000 0.00615 0.00632 5.03267 R11 4.74190 0.00566 0.00000 0.06229 0.06251 4.80440 R12 5.00496 -0.00119 0.00000 0.01908 0.01960 5.02455 R13 2.02710 0.00089 0.00000 0.00072 0.00082 2.02792 R14 2.02214 -0.00745 0.00000 -0.00437 -0.00424 2.01790 R15 3.96902 -0.00266 0.00000 -0.01780 -0.01780 3.95121 R16 5.02478 -0.00145 0.00000 -0.00324 -0.00341 5.02137 R17 4.22855 0.00876 0.00000 0.05066 0.05052 4.27906 R18 4.53525 0.00456 0.00000 0.02679 0.02666 4.56191 R19 4.50233 0.00857 0.00000 0.08304 0.08374 4.58607 R20 4.05799 0.01276 0.00000 0.08119 0.08077 4.13877 R21 4.86596 0.00076 0.00000 -0.03448 -0.03444 4.83152 R22 4.75032 -0.00214 0.00000 -0.00695 -0.00712 4.74320 R23 3.98902 0.01604 0.00000 0.08622 0.08581 4.07483 R24 4.51667 0.00762 0.00000 0.07656 0.07728 4.59395 R25 2.61175 -0.00572 0.00000 -0.00557 -0.00570 2.60605 R26 2.02403 -0.00538 0.00000 -0.00327 -0.00323 2.02080 R27 2.02512 -0.00209 0.00000 -0.00030 -0.00023 2.02489 R28 2.61628 -0.01727 0.00000 -0.00403 -0.00410 2.61218 R29 2.03241 0.00052 0.00000 -0.00034 -0.00034 2.03207 R30 2.02755 -0.00081 0.00000 0.00104 0.00121 2.02876 R31 2.02437 -0.00449 0.00000 -0.00279 -0.00279 2.02159 A1 2.10178 -0.00158 0.00000 -0.00981 -0.01152 2.09026 A2 2.12273 0.00067 0.00000 0.00098 -0.00002 2.12271 A3 2.05436 -0.00003 0.00000 0.00078 -0.00027 2.05409 A4 2.14593 -0.00920 0.00000 -0.01780 -0.01864 2.12729 A5 2.06789 0.00459 0.00000 0.00816 0.00819 2.07607 A6 2.06865 0.00435 0.00000 0.00811 0.00813 2.07678 A7 2.12298 0.00018 0.00000 0.00124 0.00046 2.12344 A8 2.10563 -0.00186 0.00000 -0.00734 -0.00873 2.09689 A9 2.05244 0.00074 0.00000 0.00116 0.00045 2.05290 A10 2.10597 -0.00139 0.00000 -0.00728 -0.00827 2.09770 A11 2.12431 0.00100 0.00000 0.00166 0.00081 2.12513 A12 2.05106 -0.00051 0.00000 0.00122 0.00041 2.05147 A13 2.14566 -0.00764 0.00000 -0.01753 -0.01830 2.12737 A14 2.06866 0.00367 0.00000 0.00765 0.00756 2.07622 A15 2.06788 0.00363 0.00000 0.00791 0.00780 2.07568 A16 2.12155 -0.00122 0.00000 -0.00005 -0.00137 2.12018 A17 2.10567 0.00165 0.00000 -0.00774 -0.00941 2.09626 A18 2.05096 -0.00165 0.00000 -0.00139 -0.00263 2.04833 D1 0.08387 0.01243 0.00000 0.08299 0.08258 0.16645 D2 -3.09907 0.00513 0.00000 0.03948 0.03932 -3.05976 D3 3.12352 0.00131 0.00000 -0.01189 -0.01191 3.11161 D4 -0.05942 -0.00599 0.00000 -0.05541 -0.05517 -0.11459 D5 3.14149 0.00196 0.00000 0.00419 0.00439 -3.13731 D6 -0.07194 -0.01398 0.00000 -0.07892 -0.07853 -0.15046 D7 0.04126 0.00926 0.00000 0.04772 0.04767 0.08893 D8 3.11102 -0.00668 0.00000 -0.03538 -0.03525 3.07577 D9 -0.07463 -0.01423 0.00000 -0.08026 -0.07999 -0.15462 D10 3.11538 -0.00607 0.00000 -0.03224 -0.03229 3.08309 D11 3.13380 0.00193 0.00000 -0.00060 -0.00039 3.13341 D12 0.04062 0.01008 0.00000 0.04742 0.04731 0.08793 D13 3.12977 0.00193 0.00000 -0.00760 -0.00786 3.12191 D14 0.09820 0.01536 0.00000 0.09306 0.09252 0.19073 D15 -0.06022 -0.00622 0.00000 -0.05561 -0.05555 -0.11577 D16 -3.09178 0.00721 0.00000 0.04505 0.04483 -3.04695 Item Value Threshold Converged? Maximum Force 0.017271 0.000450 NO RMS Force 0.006716 0.000300 NO Maximum Displacement 0.102706 0.001800 NO RMS Displacement 0.028580 0.001200 NO Predicted change in Energy=-1.217101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030859 0.011696 -0.002343 2 6 0 -0.012495 -0.008679 1.379992 3 6 0 1.135523 0.009670 2.145670 4 1 0 0.964971 -0.111346 -0.505383 5 1 0 -0.863308 -0.030063 -0.593909 6 1 0 -0.967481 0.039858 1.871489 7 1 0 1.097862 -0.010150 3.217956 8 1 0 2.091249 -0.098172 1.681767 9 6 0 1.663519 2.009427 1.839043 10 6 0 1.738929 1.975233 0.462471 11 1 0 0.735312 2.231468 2.321390 12 1 0 2.539267 1.949358 2.453550 13 6 0 0.610194 2.042951 -0.332604 14 1 0 2.693217 1.803819 -0.002581 15 1 0 0.677818 2.033748 -1.404008 16 1 0 -0.335105 2.298387 0.098196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383165 0.000000 3 C 2.415418 1.380052 0.000000 4 H 1.068061 2.126174 2.659288 0.000000 5 H 1.072953 2.149564 3.391488 1.832224 0.000000 6 H 2.123375 1.075139 2.121017 3.067043 2.468588 7 H 3.392536 2.147325 1.073131 3.727084 4.286828 8 H 2.663364 2.127162 1.067824 2.460142 3.729980 9 C 3.169733 2.663175 2.090891 3.237588 4.057540 10 C 2.643678 2.800935 2.657197 2.426842 3.450911 11 H 3.289891 2.542382 2.264384 3.678609 4.021079 12 H 4.009745 3.390859 2.414059 3.934487 4.978216 13 C 2.137920 2.744069 3.248391 2.190140 2.556732 14 H 3.209339 3.538013 3.203180 2.628213 4.044955 15 H 2.543997 3.521178 4.111764 2.343377 2.700120 16 H 2.317972 2.658878 3.404867 2.803804 2.485898 6 7 8 9 10 6 H 0.000000 7 H 2.465992 0.000000 8 H 3.067716 1.831514 0.000000 9 C 3.286703 2.509992 2.156307 0.000000 10 C 3.613262 3.456214 2.431012 1.379060 0.000000 11 H 2.811596 2.441337 2.770362 1.069359 2.128024 12 H 4.035130 2.549832 2.233551 1.071523 2.146067 13 C 3.370381 4.130318 3.291751 2.413849 1.382307 14 H 4.474864 4.025854 2.610931 2.119937 1.075325 15 H 4.172708 5.071145 4.008102 3.389628 2.147819 16 H 2.940310 4.137106 3.760105 2.666185 2.130431 11 12 13 14 15 11 H 0.000000 12 H 1.830658 0.000000 13 C 2.663622 3.390094 0.000000 14 H 3.068733 2.465250 2.122519 0.000000 15 H 3.731085 4.284025 1.073575 2.465502 0.000000 16 H 2.468372 3.732496 1.069778 3.070096 1.831028 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 -0.531759 1.470871 -0.277953 2 6 0 -1.312333 0.467947 0.267935 3 6 0 -1.368097 -0.795124 -0.285315 4 1 0 -0.072994 1.326009 -1.231527 5 1 0 -0.512452 2.459019 0.139681 6 1 0 -1.829474 0.655503 1.191685 7 1 0 -1.977954 -1.569529 0.138925 8 1 0 -0.912187 -0.986577 -1.231750 9 6 0 0.524147 -1.460382 0.305167 10 6 0 1.268512 -0.465066 -0.292389 11 1 0 0.155955 -1.332262 1.300932 12 1 0 0.407056 -2.425190 -0.146052 13 6 0 1.413487 0.783552 0.282683 14 1 0 1.674819 -0.636367 -1.273151 15 1 0 2.009165 1.547844 -0.179472 16 1 0 1.094323 0.950764 1.289957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091227 4.0113219 2.4673707 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 232.3068465954 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) = -231.589314678 A.U. after 14 cycles Convg = 0.2622D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007270448 0.015858624 0.005062990 2 6 -0.004900176 -0.032764017 -0.006865809 3 6 0.005060369 0.021989502 -0.008807293 4 1 -0.005709008 -0.025302009 -0.002040902 5 1 0.000755837 -0.002449016 -0.000110278 6 1 -0.000024133 0.001671512 0.000109658 7 1 0.000471074 -0.003807417 -0.000571907 8 1 -0.001416139 -0.028441666 0.005267390 9 6 -0.010833963 -0.020338512 0.001961962 10 6 0.001044942 0.043443494 -0.006021481 11 1 0.005404726 0.020761064 0.000878567 12 1 0.001147579 0.008740997 0.000080279 13 6 -0.000616833 -0.016003020 0.014073557 14 1 0.000039996 -0.001486224 -0.000137537 15 1 -0.000285843 0.002051436 0.000901409 16 1 0.002591125 0.016075254 -0.003780605 ------------------------------------------------------------------- Cartesian Forces: Max 0.043443494 RMS 0.012366783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012789562 RMS 0.005152398 Search for a saddle point. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.05006 0.00957 0.01303 0.01547 0.01700 Eigenvalues --- 0.01873 0.02206 0.02242 0.02307 0.02423 Eigenvalues --- 0.02439 0.03009 0.03349 0.03733 0.03931 Eigenvalues --- 0.04961 0.08680 0.09013 0.10526 0.11062 Eigenvalues --- 0.11879 0.12277 0.12497 0.12766 0.15369 Eigenvalues --- 0.15624 0.17466 0.20640 0.28894 0.35963 Eigenvalues --- 0.36472 0.37104 0.38206 0.38762 0.39050 Eigenvalues --- 0.39147 0.39643 0.40218 0.40370 0.46529 Eigenvalues --- 0.48282 0.492921000.000001000.000001000.00000 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 0.12694 0.00306 0.00874 -0.14824 -0.35897 R6 R7 R8 R9 R10 1 -0.25464 0.02508 -0.13352 0.00067 0.16271 R11 R12 R13 R14 R15 1 0.00518 -0.02670 -0.01169 -0.00341 0.36632 R16 R17 R18 R19 R20 1 0.16317 0.01197 0.18386 0.02728 0.03428 R21 R22 R23 R24 R25 1 -0.22635 0.22219 -0.00900 0.01109 -0.13917 R26 R27 R28 R29 R30 1 -0.00177 -0.00809 0.13027 -0.00055 0.01268 R31 A1 A2 A3 A4 1 0.00086 -0.03128 -0.03153 0.01718 0.01215 A5 A6 A7 A8 A9 1 -0.02812 0.01710 0.02975 0.03086 -0.02102 A10 A11 A12 A13 A14 1 0.03410 0.03264 -0.02770 -0.01214 0.02809 A15 A16 A17 A18 D1 1 -0.01716 -0.02695 -0.03066 0.00460 0.09222 D2 D3 D4 D5 D6 1 0.10869 -0.18089 -0.16442 -0.16613 0.13775 D7 D8 D9 D10 D11 1 -0.18047 0.12340 0.10559 0.12129 -0.21171 D12 D13 D14 D15 D16 1 -0.19602 -0.17277 0.12592 -0.18605 0.11264 RFO step: Lambda0=2.953921372D-04 Lambda=-2.80849805D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.02425501 RMS(Int)= 0.00083510 Iteration 2 RMS(Cart)= 0.00064409 RMS(Int)= 0.00051651 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00051651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61380 -0.00827 0.00000 -0.00039 -0.00058 2.61322 R2 2.01834 -0.00416 0.00000 -0.00160 -0.00151 2.01683 R3 2.02759 -0.00030 0.00000 0.00095 0.00093 2.02852 R4 4.99583 0.00182 0.00000 -0.00226 -0.00255 4.99328 R5 4.04008 -0.00144 0.00000 -0.05435 -0.05429 3.98579 R6 4.80746 -0.00087 0.00000 -0.03618 -0.03633 4.77113 R7 4.38033 0.00642 0.00000 0.04232 0.04220 4.42254 R8 2.60792 -0.00217 0.00000 -0.00083 -0.00100 2.60692 R9 2.03172 0.00015 0.00000 -0.00038 -0.00038 2.03134 R10 5.03267 0.00094 0.00000 0.00031 0.00042 5.03309 R11 4.80440 0.00598 0.00000 0.06951 0.06966 4.87407 R12 5.02455 0.00056 0.00000 0.02882 0.02911 5.05366 R13 2.02792 0.00064 0.00000 0.00067 0.00073 2.02865 R14 2.01790 -0.00461 0.00000 -0.00195 -0.00184 2.01605 R15 3.95121 -0.00286 0.00000 -0.02716 -0.02709 3.92412 R16 5.02137 -0.00126 0.00000 -0.00730 -0.00758 5.01380 R17 4.27906 0.00701 0.00000 0.04895 0.04890 4.32796 R18 4.56191 0.00353 0.00000 0.02222 0.02213 4.58404 R19 4.58607 0.00887 0.00000 0.09396 0.09446 4.68053 R20 4.13877 0.01019 0.00000 0.07431 0.07396 4.21273 R21 4.83152 -0.00030 0.00000 -0.03229 -0.03225 4.79927 R22 4.74320 -0.00203 0.00000 -0.01343 -0.01353 4.72966 R23 4.07483 0.01279 0.00000 0.08430 0.08392 4.15875 R24 4.59395 0.00802 0.00000 0.08814 0.08874 4.68269 R25 2.60605 -0.00307 0.00000 -0.00091 -0.00097 2.60507 R26 2.02080 -0.00330 0.00000 -0.00147 -0.00146 2.01933 R27 2.02489 -0.00128 0.00000 0.00034 0.00039 2.02527 R28 2.61218 -0.01044 0.00000 -0.00065 -0.00067 2.61151 R29 2.03207 0.00033 0.00000 -0.00026 -0.00026 2.03181 R30 2.02876 -0.00045 0.00000 0.00087 0.00096 2.02973 R31 2.02159 -0.00256 0.00000 -0.00065 -0.00065 2.02094 A1 2.09026 -0.00150 0.00000 -0.00670 -0.00807 2.08219 A2 2.12271 0.00030 0.00000 -0.00311 -0.00400 2.11871 A3 2.05409 -0.00037 0.00000 -0.00458 -0.00552 2.04856 A4 2.12729 -0.00635 0.00000 -0.01203 -0.01273 2.11457 A5 2.07607 0.00307 0.00000 0.00446 0.00437 2.08045 A6 2.07678 0.00285 0.00000 0.00429 0.00420 2.08097 A7 2.12344 -0.00005 0.00000 -0.00232 -0.00323 2.12022 A8 2.09689 -0.00182 0.00000 -0.00611 -0.00752 2.08937 A9 2.05290 0.00018 0.00000 -0.00284 -0.00372 2.04917 A10 2.09770 -0.00135 0.00000 -0.00602 -0.00713 2.09057 A11 2.12513 0.00047 0.00000 -0.00250 -0.00352 2.12160 A12 2.05147 -0.00073 0.00000 -0.00202 -0.00304 2.04843 A13 2.12737 -0.00514 0.00000 -0.01074 -0.01139 2.11598 A14 2.07622 0.00230 0.00000 0.00330 0.00317 2.07938 A15 2.07568 0.00230 0.00000 0.00361 0.00347 2.07915 A16 2.12018 -0.00107 0.00000 -0.00433 -0.00541 2.11477 A17 2.09626 0.00066 0.00000 -0.00561 -0.00688 2.08938 A18 2.04833 -0.00152 0.00000 -0.00592 -0.00699 2.04134 D1 0.16645 0.01004 0.00000 0.08145 0.08114 0.24758 D2 -3.05976 0.00421 0.00000 0.03626 0.03612 -3.02364 D3 3.11161 0.00060 0.00000 -0.00579 -0.00574 3.10587 D4 -0.11459 -0.00523 0.00000 -0.05098 -0.05076 -0.16536 D5 -3.13731 0.00178 0.00000 0.00482 0.00489 -3.13242 D6 -0.15046 -0.01127 0.00000 -0.08247 -0.08212 -0.23258 D7 0.08893 0.00760 0.00000 0.05002 0.04992 0.13884 D8 3.07577 -0.00545 0.00000 -0.03726 -0.03709 3.03868 D9 -0.15462 -0.01145 0.00000 -0.08263 -0.08235 -0.23697 D10 3.08309 -0.00509 0.00000 -0.03613 -0.03605 3.04703 D11 3.13341 0.00178 0.00000 0.00389 0.00396 3.13737 D12 0.08793 0.00815 0.00000 0.05040 0.05025 0.13818 D13 3.12191 0.00095 0.00000 -0.00411 -0.00419 3.11772 D14 0.19073 0.01205 0.00000 0.08614 0.08576 0.27648 D15 -0.11577 -0.00541 0.00000 -0.05062 -0.05049 -0.16626 D16 -3.04695 0.00569 0.00000 0.03963 0.03945 -3.00750 Item Value Threshold Converged? Maximum Force 0.012790 0.000450 NO RMS Force 0.005152 0.000300 NO Maximum Displacement 0.095754 0.001800 NO RMS Displacement 0.024312 0.001200 NO Predicted change in Energy=-9.964034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042623 0.017689 -0.007092 2 6 0 -0.013250 -0.013863 1.374276 3 6 0 1.136498 0.017239 2.135982 4 1 0 0.973927 -0.162017 -0.496405 5 1 0 -0.847644 -0.039003 -0.604163 6 1 0 -0.968328 0.057991 1.862283 7 1 0 1.099543 -0.015398 3.208366 8 1 0 2.082846 -0.147852 1.671938 9 6 0 1.659739 2.005125 1.841681 10 6 0 1.737645 1.988862 0.465436 11 1 0 0.739359 2.265435 2.318141 12 1 0 2.538865 1.970899 2.453701 13 6 0 0.599418 2.028270 -0.317305 14 1 0 2.689078 1.811868 -0.003043 15 1 0 0.662170 2.037475 -1.389516 16 1 0 -0.332158 2.324487 0.116414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382857 0.000000 3 C 2.406102 1.379523 0.000000 4 H 1.067262 2.120357 2.643487 0.000000 5 H 1.073445 2.147339 3.383545 1.828897 0.000000 6 H 2.125608 1.074937 2.122938 3.063359 2.471301 7 H 3.384869 2.145273 1.073516 3.709798 4.281059 8 H 2.647462 2.121361 1.066849 2.435490 3.712176 9 C 3.159577 2.663395 2.076556 3.260903 4.055562 10 C 2.642329 2.811144 2.653187 2.476829 3.455430 11 H 3.308250 2.579245 2.290260 3.724140 4.045847 12 H 4.012699 3.408478 2.425771 3.962509 4.985847 13 C 2.109192 2.721601 3.217347 2.229280 2.539664 14 H 3.197315 3.540181 3.194781 2.661085 4.036765 15 H 2.524771 3.507524 4.090902 2.394285 2.684786 16 H 2.340306 2.674284 3.399853 2.874736 2.524092 6 7 8 9 10 6 H 0.000000 7 H 2.468484 0.000000 8 H 3.064028 1.828945 0.000000 9 C 3.270855 2.502830 2.200714 0.000000 10 C 3.605792 3.456573 2.477974 1.378544 0.000000 11 H 2.827864 2.474759 2.836633 1.068585 2.122636 12 H 4.038489 2.566426 2.303955 1.071728 2.143705 13 C 3.330230 4.105735 3.300477 2.405419 1.381954 14 H 4.464544 4.022272 2.648316 2.121295 1.075186 15 H 4.141386 5.054315 4.020755 3.381837 2.144727 16 H 2.930831 4.133399 3.790034 2.654466 2.125687 11 12 13 14 15 11 H 0.000000 12 H 1.828482 0.000000 13 C 2.649795 3.382783 0.000000 14 H 3.065130 2.466464 2.124211 0.000000 15 H 3.715460 4.277467 1.074085 2.466083 0.000000 16 H 2.449334 3.718965 1.069435 3.066744 1.827263 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 -0.642609 1.418471 -0.275718 2 6 0 -1.346269 0.362825 0.274526 3 6 0 -1.288786 -0.899237 -0.279533 4 1 0 -0.234048 1.319046 -1.256657 5 1 0 -0.710023 2.408840 0.132826 6 1 0 -1.849612 0.501150 1.214207 7 1 0 -1.839427 -1.720552 0.138405 8 1 0 -0.875281 -1.030512 -1.254185 9 6 0 0.639321 -1.412179 0.296122 10 6 0 1.309450 -0.362262 -0.294629 11 1 0 0.305837 -1.326993 1.307758 12 1 0 0.622241 -2.387515 -0.147759 13 6 0 1.322989 0.893989 0.281086 14 1 0 1.717194 -0.490215 -1.281238 15 1 0 1.863475 1.705849 -0.168821 16 1 0 1.035078 1.011262 1.304338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6229585 4.0295435 2.4827586 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 232.5876468174 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) = -231.599177426 A.U. after 14 cycles Convg = 0.2601D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005470641 0.014501685 0.002830075 2 6 -0.004037959 -0.027585946 -0.004227494 3 6 0.003590608 0.017809582 -0.006406729 4 1 -0.004445928 -0.020946868 -0.002705014 5 1 0.000874154 -0.001606917 -0.000192430 6 1 0.000002773 0.001402714 0.000054973 7 1 0.000612481 -0.002837045 -0.000612353 8 1 -0.000304634 -0.023322436 0.004846516 9 6 -0.008069998 -0.016714049 0.001520810 10 6 0.001587347 0.036071479 -0.004091008 11 1 0.004294378 0.017179649 0.001636889 12 1 0.000879557 0.006743164 0.000324013 13 6 -0.001402064 -0.013788406 0.009670565 14 1 -0.000023136 -0.001247173 -0.000103637 15 1 -0.000479839 0.001384190 0.000892736 16 1 0.001451620 0.012956375 -0.003437911 ------------------------------------------------------------------- Cartesian Forces: Max 0.036071479 RMS 0.010169160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009870440 RMS 0.003973700 Search for a saddle point. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04990 0.01049 0.01302 0.01585 0.01720 Eigenvalues --- 0.01847 0.02202 0.02233 0.02324 0.02413 Eigenvalues --- 0.02431 0.03005 0.03364 0.03736 0.03940 Eigenvalues --- 0.05023 0.08661 0.08990 0.10410 0.10975 Eigenvalues --- 0.11860 0.12253 0.12422 0.12745 0.15329 Eigenvalues --- 0.15583 0.17453 0.20632 0.28861 0.35945 Eigenvalues --- 0.36431 0.37087 0.38186 0.38649 0.39021 Eigenvalues --- 0.39146 0.39598 0.40104 0.40361 0.46520 Eigenvalues --- 0.48338 0.492841000.000001000.000001000.00000 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 0.12677 0.00331 0.00810 -0.14984 -0.35911 R6 R7 R8 R9 R10 1 -0.25422 0.02453 -0.13300 0.00069 0.16392 R11 R12 R13 R14 R15 1 0.00529 -0.02704 -0.01135 -0.00353 0.36680 R16 R17 R18 R19 R20 1 0.16643 0.01194 0.18416 0.02899 0.03346 R21 R22 R23 R24 R25 1 -0.22516 0.22216 -0.00788 0.01048 -0.13902 R26 R27 R28 R29 R30 1 -0.00156 -0.00784 0.13090 -0.00052 0.01256 R31 A1 A2 A3 A4 1 0.00088 -0.03869 -0.03746 0.01004 0.01276 A5 A6 A7 A8 A9 1 -0.02815 0.01710 0.03668 0.03986 -0.01409 A10 A11 A12 A13 A14 1 0.04252 0.04044 -0.02021 -0.01150 0.02747 A15 A16 A17 A18 D1 1 -0.01782 -0.03475 -0.03764 -0.00380 0.09090 D2 D3 D4 D5 D6 1 0.10748 -0.17904 -0.16246 -0.16596 0.13626 D7 D8 D9 D10 D11 1 -0.17924 0.12297 0.10448 0.12092 -0.21134 D12 D13 D14 D15 D16 1 -0.19490 -0.17172 0.12486 -0.18454 0.11204 RFO step: Lambda0=1.134906229D-04 Lambda=-2.11690275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02182404 RMS(Int)= 0.00074563 Iteration 2 RMS(Cart)= 0.00054166 RMS(Int)= 0.00046909 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00046909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61322 -0.00482 0.00000 0.00135 0.00124 2.61447 R2 2.01683 -0.00230 0.00000 0.00037 0.00046 2.01729 R3 2.02852 -0.00005 0.00000 0.00115 0.00114 2.02966 R4 4.99328 0.00132 0.00000 0.00084 0.00056 4.99384 R5 3.98579 -0.00194 0.00000 -0.05056 -0.05045 3.93535 R6 4.77113 -0.00122 0.00000 -0.03381 -0.03389 4.73724 R7 4.42254 0.00464 0.00000 0.03248 0.03241 4.45495 R8 2.60692 -0.00091 0.00000 0.00155 0.00146 2.60838 R9 2.03134 0.00012 0.00000 -0.00022 -0.00022 2.03112 R10 5.03309 0.00064 0.00000 -0.00083 -0.00078 5.03230 R11 4.87407 0.00560 0.00000 0.07384 0.07394 4.94801 R12 5.05366 0.00144 0.00000 0.03552 0.03571 5.08938 R13 2.02865 0.00049 0.00000 0.00078 0.00082 2.02947 R14 2.01605 -0.00262 0.00000 0.00009 0.00019 2.01624 R15 3.92412 -0.00267 0.00000 -0.03025 -0.03012 3.89400 R16 5.01380 -0.00090 0.00000 -0.00567 -0.00598 5.00782 R17 4.32796 0.00544 0.00000 0.04642 0.04640 4.37437 R18 4.58404 0.00259 0.00000 0.01821 0.01818 4.60222 R19 4.68053 0.00825 0.00000 0.10247 0.10289 4.78341 R20 4.21273 0.00783 0.00000 0.06817 0.06785 4.28058 R21 4.79927 -0.00083 0.00000 -0.03311 -0.03310 4.76617 R22 4.72966 -0.00179 0.00000 -0.01731 -0.01738 4.71229 R23 4.15875 0.00987 0.00000 0.08100 0.08062 4.23937 R24 4.68269 0.00760 0.00000 0.09758 0.09809 4.78078 R25 2.60507 -0.00156 0.00000 0.00165 0.00163 2.60670 R26 2.01933 -0.00180 0.00000 0.00015 0.00014 2.01947 R27 2.02527 -0.00066 0.00000 0.00100 0.00102 2.02629 R28 2.61151 -0.00625 0.00000 0.00127 0.00127 2.61279 R29 2.03181 0.00023 0.00000 -0.00014 -0.00014 2.03167 R30 2.02973 -0.00022 0.00000 0.00086 0.00091 2.03063 R31 2.02094 -0.00131 0.00000 0.00083 0.00083 2.02177 A1 2.08219 -0.00124 0.00000 -0.00474 -0.00588 2.07631 A2 2.11871 0.00005 0.00000 -0.00564 -0.00640 2.11231 A3 2.04856 -0.00064 0.00000 -0.00888 -0.00970 2.03887 A4 2.11457 -0.00431 0.00000 -0.00836 -0.00900 2.10557 A5 2.08045 0.00197 0.00000 0.00159 0.00141 2.08186 A6 2.08097 0.00180 0.00000 0.00141 0.00123 2.08220 A7 2.12022 -0.00025 0.00000 -0.00514 -0.00603 2.11419 A8 2.08937 -0.00153 0.00000 -0.00498 -0.00629 2.08308 A9 2.04917 -0.00032 0.00000 -0.00731 -0.00821 2.04097 A10 2.09057 -0.00112 0.00000 -0.00488 -0.00597 2.08460 A11 2.12160 0.00005 0.00000 -0.00572 -0.00676 2.11484 A12 2.04843 -0.00097 0.00000 -0.00643 -0.00750 2.04092 A13 2.11598 -0.00339 0.00000 -0.00684 -0.00744 2.10854 A14 2.07938 0.00138 0.00000 0.00040 0.00023 2.07962 A15 2.07915 0.00138 0.00000 0.00071 0.00053 2.07968 A16 2.11477 -0.00086 0.00000 -0.00644 -0.00731 2.10746 A17 2.08938 0.00007 0.00000 -0.00469 -0.00566 2.08372 A18 2.04134 -0.00139 0.00000 -0.00924 -0.01014 2.03120 D1 0.24758 0.00807 0.00000 0.08191 0.08164 0.32922 D2 -3.02364 0.00335 0.00000 0.03403 0.03389 -2.98975 D3 3.10587 0.00043 0.00000 0.00140 0.00147 3.10734 D4 -0.16536 -0.00429 0.00000 -0.04648 -0.04628 -0.21164 D5 -3.13242 0.00131 0.00000 0.00140 0.00139 -3.13103 D6 -0.23258 -0.00896 0.00000 -0.08444 -0.08412 -0.31670 D7 0.13884 0.00602 0.00000 0.04928 0.04914 0.18798 D8 3.03868 -0.00426 0.00000 -0.03655 -0.03637 3.00231 D9 -0.23697 -0.00906 0.00000 -0.08376 -0.08346 -0.32043 D10 3.04703 -0.00408 0.00000 -0.03711 -0.03696 3.01007 D11 3.13737 0.00141 0.00000 0.00349 0.00344 3.14081 D12 0.13818 0.00639 0.00000 0.05014 0.04994 0.18813 D13 3.11772 0.00062 0.00000 0.00112 0.00113 3.11885 D14 0.27648 0.00929 0.00000 0.08183 0.08151 0.35799 D15 -0.16626 -0.00436 0.00000 -0.04555 -0.04539 -0.21166 D16 -3.00750 0.00431 0.00000 0.03516 0.03499 -2.97251 Item Value Threshold Converged? Maximum Force 0.009870 0.000450 NO RMS Force 0.003974 0.000300 NO Maximum Displacement 0.091712 0.001800 NO RMS Displacement 0.021864 0.001200 NO Predicted change in Energy=-7.882074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052376 0.023920 -0.012809 2 6 0 -0.011615 -0.021086 1.368493 3 6 0 1.140074 0.024574 2.127925 4 1 0 0.975488 -0.209554 -0.495427 5 1 0 -0.837399 -0.042612 -0.610681 6 1 0 -0.965891 0.073612 1.853912 7 1 0 1.100236 -0.019512 3.200231 8 1 0 2.077874 -0.196384 1.669573 9 6 0 1.655469 1.999750 1.846530 10 6 0 1.734605 2.004083 0.469402 11 1 0 0.745464 2.297298 2.321281 12 1 0 2.539544 1.990991 2.453231 13 6 0 0.589723 2.014462 -0.305708 14 1 0 2.684149 1.823086 -0.001207 15 1 0 0.652538 2.038829 -1.378159 16 1 0 -0.332305 2.345748 0.124109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383515 0.000000 3 C 2.401214 1.380293 0.000000 4 H 1.067504 2.117567 2.638916 0.000000 5 H 1.074047 2.144648 3.378591 1.824202 0.000000 6 H 2.126966 1.074822 2.124282 3.060805 2.470676 7 H 3.379870 2.142774 1.073951 3.702643 4.275279 8 H 2.642269 2.118334 1.066947 2.429538 3.704325 9 C 3.151341 2.662981 2.060615 3.290617 4.052594 10 C 2.642625 2.821163 2.650023 2.531273 3.459877 11 H 3.331154 2.618373 2.314816 3.777706 4.071491 12 H 4.017054 3.425423 2.435392 3.997906 4.992679 13 C 2.082496 2.703334 3.191412 2.265183 2.522150 14 H 3.188003 3.541778 3.186222 2.701000 4.031574 15 H 2.506837 3.496920 4.072780 2.436953 2.672327 16 H 2.357459 2.693184 3.401621 2.936617 2.549373 6 7 8 9 10 6 H 0.000000 7 H 2.467818 0.000000 8 H 3.061271 1.824821 0.000000 9 C 3.252935 2.493634 2.243378 0.000000 10 C 3.596702 3.457570 2.529881 1.379406 0.000000 11 H 2.844635 2.503203 2.901462 1.068659 2.119866 12 H 4.040247 2.582971 2.368938 1.072266 2.140952 13 C 3.294055 4.085252 3.317253 2.401699 1.382627 14 H 4.452518 4.019098 2.690229 2.122151 1.075112 15 H 4.114325 5.039727 4.039360 3.377279 2.141391 16 H 2.925107 4.136321 3.828819 2.652865 2.123224 11 12 13 14 15 11 H 0.000000 12 H 1.824818 0.000000 13 C 2.646757 3.378476 0.000000 14 H 3.062242 2.464420 2.125080 0.000000 15 H 3.709622 4.271139 1.074564 2.463734 0.000000 16 H 2.447754 3.714591 1.069874 3.063964 1.822340 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 -0.733135 1.368295 -0.272097 2 6 0 -1.369424 0.270293 0.278940 3 6 0 -1.213049 -0.984470 -0.274529 4 1 0 -0.376994 1.309118 -1.276700 5 1 0 -0.875163 2.352205 0.134508 6 1 0 -1.853293 0.367473 1.233753 7 1 0 -1.710856 -1.840597 0.140930 8 1 0 -0.851111 -1.073709 -1.274235 9 6 0 0.732530 -1.364692 0.287863 10 6 0 1.339152 -0.271394 -0.294778 11 1 0 0.437614 -1.316945 1.313912 12 1 0 0.806448 -2.340053 -0.151411 13 6 0 1.238230 0.983141 0.277599 14 1 0 1.743681 -0.363617 -1.286603 15 1 0 1.728456 1.830358 -0.165787 16 1 0 0.985388 1.068730 1.313638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6277812 4.0460037 2.4930594 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 232.7254424186 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) = -231.606987232 A.U. after 14 cycles Convg = 0.2480D-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 0.003893286 0.012134904 0.001568557 2 6 -0.003161018 -0.022086134 -0.002549583 3 6 0.002351224 0.013679619 -0.004459069 4 1 -0.003422902 -0.016498114 -0.002820827 5 1 0.000867619 -0.000854757 -0.000201451 6 1 -0.000010694 0.001063573 0.000025762 7 1 0.000647457 -0.001926234 -0.000539615 8 1 0.000348344 -0.018220227 0.004222738 9 6 -0.005725141 -0.012988093 0.000916763 10 6 0.001634799 0.028747038 -0.002736750 11 1 0.003280334 0.013451078 0.001957461 12 1 0.000608975 0.004850178 0.000472831 13 6 -0.001479429 -0.011021607 0.006396424 14 1 -0.000027380 -0.000955379 -0.000096289 15 1 -0.000537038 0.000777194 0.000764587 16 1 0.000731566 0.009846961 -0.002921537 ------------------------------------------------------------------- Cartesian Forces: Max 0.028747038 RMS 0.007987088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007226181 RMS 0.002975927 Search for a saddle point. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04965 0.01103 0.01300 0.01603 0.01741 Eigenvalues --- 0.01819 0.02196 0.02225 0.02348 0.02401 Eigenvalues --- 0.02421 0.02999 0.03387 0.03732 0.03942 Eigenvalues --- 0.05081 0.08607 0.08947 0.10251 0.10856 Eigenvalues --- 0.11837 0.12220 0.12331 0.12722 0.15269 Eigenvalues --- 0.15526 0.17437 0.20619 0.28818 0.35920 Eigenvalues --- 0.36376 0.37065 0.38158 0.38487 0.38996 Eigenvalues --- 0.39145 0.39553 0.39929 0.40348 0.46510 Eigenvalues --- 0.48362 0.492601000.000001000.000001000.00000 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 0.12655 0.00355 0.00747 -0.15157 -0.35900 R6 R7 R8 R9 R10 1 -0.25384 0.02431 -0.13278 0.00072 0.16514 R11 R12 R13 R14 R15 1 0.00555 -0.02807 -0.01084 -0.00368 0.36720 R16 R17 R18 R19 R20 1 0.16960 0.01170 0.18388 0.02977 0.03235 R21 R22 R23 R24 R25 1 -0.22417 0.22199 -0.00697 0.00965 -0.13909 R26 R27 R28 R29 R30 1 -0.00135 -0.00740 0.13141 -0.00050 0.01232 R31 A1 A2 A3 A4 1 0.00085 -0.04564 -0.04288 0.00345 0.01329 A5 A6 A7 A8 A9 1 -0.02807 0.01715 0.04363 0.04850 -0.00675 A10 A11 A12 A13 A14 1 0.05079 0.04846 -0.01206 -0.01111 0.02695 A15 A16 A17 A18 D1 1 -0.01831 -0.04170 -0.04389 -0.01144 0.08938 D2 D3 D4 D5 D6 1 0.10648 -0.17728 -0.16018 -0.16520 0.13518 D7 D8 D9 D10 D11 1 -0.17776 0.12262 0.10363 0.12058 -0.21042 D12 D13 D14 D15 D16 1 -0.19347 -0.17042 0.12360 -0.18254 0.11149 RFO step: Lambda0=4.201798857D-05 Lambda=-1.48235390D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.02053177 RMS(Int)= 0.00066857 Iteration 2 RMS(Cart)= 0.00047914 RMS(Int)= 0.00041093 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00041093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61447 -0.00262 0.00000 0.00248 0.00243 2.61690 R2 2.01729 -0.00110 0.00000 0.00188 0.00196 2.01925 R3 2.02966 0.00006 0.00000 0.00121 0.00120 2.03086 R4 4.99384 0.00101 0.00000 0.00537 0.00509 4.99892 R5 3.93535 -0.00187 0.00000 -0.04564 -0.04548 3.88986 R6 4.73724 -0.00122 0.00000 -0.03205 -0.03207 4.70516 R7 4.45495 0.00310 0.00000 0.02369 0.02366 4.47862 R8 2.60838 -0.00015 0.00000 0.00336 0.00333 2.61171 R9 2.03112 0.00011 0.00000 0.00002 0.00002 2.03114 R10 5.03230 0.00048 0.00000 0.00023 0.00023 5.03253 R11 4.94801 0.00481 0.00000 0.07707 0.07714 5.02514 R12 5.08938 0.00177 0.00000 0.04038 0.04049 5.12987 R13 2.02947 0.00038 0.00000 0.00092 0.00094 2.03041 R14 2.01624 -0.00128 0.00000 0.00179 0.00189 2.01812 R15 3.89400 -0.00224 0.00000 -0.03025 -0.03008 3.86392 R16 5.00782 -0.00048 0.00000 -0.00105 -0.00138 5.00644 R17 4.37437 0.00399 0.00000 0.04319 0.04321 4.41758 R18 4.60222 0.00176 0.00000 0.01393 0.01395 4.61617 R19 4.78341 0.00711 0.00000 0.11044 0.11080 4.89421 R20 4.28058 0.00571 0.00000 0.06339 0.06308 4.34366 R21 4.76617 -0.00104 0.00000 -0.03493 -0.03492 4.73125 R22 4.71229 -0.00148 0.00000 -0.02014 -0.02018 4.69210 R23 4.23937 0.00723 0.00000 0.07723 0.07688 4.31625 R24 4.78078 0.00667 0.00000 0.10692 0.10735 4.88813 R25 2.60670 -0.00062 0.00000 0.00357 0.00358 2.61028 R26 2.01947 -0.00078 0.00000 0.00153 0.00151 2.02098 R27 2.02629 -0.00023 0.00000 0.00154 0.00153 2.02781 R28 2.61279 -0.00354 0.00000 0.00252 0.00254 2.61532 R29 2.03167 0.00018 0.00000 0.00003 0.00003 2.03170 R30 2.03063 -0.00007 0.00000 0.00082 0.00083 2.03146 R31 2.02177 -0.00054 0.00000 0.00180 0.00179 2.02356 A1 2.07631 -0.00092 0.00000 -0.00269 -0.00363 2.07268 A2 2.11231 -0.00011 0.00000 -0.00744 -0.00805 2.10425 A3 2.03887 -0.00076 0.00000 -0.01228 -0.01296 2.02591 A4 2.10557 -0.00276 0.00000 -0.00523 -0.00583 2.09974 A5 2.08186 0.00114 0.00000 -0.00115 -0.00139 2.08047 A6 2.08220 0.00104 0.00000 -0.00133 -0.00158 2.08062 A7 2.11419 -0.00032 0.00000 -0.00736 -0.00816 2.10603 A8 2.08308 -0.00118 0.00000 -0.00376 -0.00491 2.07818 A9 2.04097 -0.00062 0.00000 -0.01137 -0.01222 2.02875 A10 2.08460 -0.00083 0.00000 -0.00380 -0.00478 2.07982 A11 2.11484 -0.00017 0.00000 -0.00811 -0.00905 2.10579 A12 2.04092 -0.00109 0.00000 -0.01080 -0.01184 2.02909 A13 2.10854 -0.00210 0.00000 -0.00397 -0.00455 2.10399 A14 2.07962 0.00075 0.00000 -0.00198 -0.00217 2.07745 A15 2.07968 0.00072 0.00000 -0.00173 -0.00193 2.07776 A16 2.10746 -0.00063 0.00000 -0.00761 -0.00827 2.09919 A17 2.08372 -0.00021 0.00000 -0.00353 -0.00424 2.07947 A18 2.03120 -0.00118 0.00000 -0.01155 -0.01226 2.01894 D1 0.32922 0.00623 0.00000 0.08229 0.08207 0.41129 D2 -2.98975 0.00253 0.00000 0.03222 0.03210 -2.95766 D3 3.10734 0.00045 0.00000 0.00933 0.00941 3.11675 D4 -0.21164 -0.00324 0.00000 -0.04074 -0.04057 -0.25220 D5 -3.13103 0.00079 0.00000 -0.00381 -0.00387 -3.13490 D6 -0.31670 -0.00682 0.00000 -0.08536 -0.08508 -0.40178 D7 0.18798 0.00447 0.00000 0.04626 0.04609 0.23407 D8 3.00231 -0.00314 0.00000 -0.03529 -0.03512 2.96719 D9 -0.32043 -0.00686 0.00000 -0.08409 -0.08381 -0.40424 D10 3.01007 -0.00308 0.00000 -0.03714 -0.03695 2.97311 D11 3.14081 0.00094 0.00000 0.00022 0.00008 3.14089 D12 0.18813 0.00471 0.00000 0.04716 0.04693 0.23506 D13 3.11885 0.00053 0.00000 0.00738 0.00744 3.12630 D14 0.35799 0.00686 0.00000 0.07804 0.07779 0.43579 D15 -0.21166 -0.00324 0.00000 -0.03960 -0.03944 -0.25110 D16 -2.97251 0.00308 0.00000 0.03106 0.03090 -2.94161 Item Value Threshold Converged? Maximum Force 0.007226 0.000450 NO RMS Force 0.002976 0.000300 NO Maximum Displacement 0.088674 0.001800 NO RMS Displacement 0.020577 0.001200 NO Predicted change in Energy=-5.877930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060531 0.029894 -0.019093 2 6 0 -0.008039 -0.030637 1.362686 3 6 0 1.145372 0.031136 2.121573 4 1 0 0.970615 -0.254280 -0.501559 5 1 0 -0.831593 -0.040645 -0.614141 6 1 0 -0.960877 0.086407 1.846078 7 1 0 1.099403 -0.021465 3.193747 8 1 0 2.075760 -0.243308 1.674846 9 6 0 1.651277 1.993912 1.852570 10 6 0 1.730380 2.021463 0.473813 11 1 0 0.753830 2.326361 2.329856 12 1 0 2.541188 2.008419 2.452015 13 6 0 0.581279 2.001839 -0.297258 14 1 0 2.678867 1.838228 0.001900 15 1 0 0.647515 2.037617 -1.369623 16 1 0 -0.335177 2.362265 0.123286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384803 0.000000 3 C 2.399861 1.382057 0.000000 4 H 1.068541 2.117355 2.644395 0.000000 5 H 1.074683 2.141539 3.376044 1.818315 0.000000 6 H 2.127283 1.074834 2.124909 3.059106 2.466887 7 H 3.377016 2.139929 1.074448 3.704872 4.269558 8 H 2.646737 2.117756 1.067945 2.440944 3.705838 9 C 3.144990 2.663102 2.044698 3.325597 4.048299 10 C 2.645317 2.832545 2.649292 2.589904 3.464050 11 H 3.357378 2.659192 2.337680 3.837137 4.096755 12 H 4.021765 3.441358 2.442774 4.038577 4.997562 13 C 2.058428 2.689549 3.170586 2.298564 2.503670 14 H 3.182169 3.544554 3.179655 2.747761 4.029020 15 H 2.489866 3.488974 4.057373 2.471987 2.660392 16 H 2.369981 2.714611 3.408715 2.990289 2.562070 6 7 8 9 10 6 H 0.000000 7 H 2.464265 0.000000 8 H 3.059281 1.819217 0.000000 9 C 3.234496 2.482955 2.284059 0.000000 10 C 3.587537 3.459730 2.586688 1.381299 0.000000 11 H 2.862107 2.525474 2.963062 1.069456 2.119317 12 H 4.040514 2.597949 2.427115 1.073073 2.137957 13 C 3.262057 4.068087 3.341161 2.401400 1.383969 14 H 4.440452 4.017594 2.737751 2.122536 1.075130 15 H 4.090828 5.026765 4.063409 3.375200 2.138016 16 H 2.922164 4.143419 3.874140 2.659343 2.122625 11 12 13 14 15 11 H 0.000000 12 H 1.819522 0.000000 13 C 2.652699 3.376357 0.000000 14 H 3.059971 2.459875 2.125121 0.000000 15 H 3.712252 4.265180 1.075004 2.459110 0.000000 16 H 2.460929 3.717749 1.070820 3.061667 1.816550 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 -0.810558 1.320045 -0.267616 2 6 0 -1.386042 0.186328 0.281186 3 6 0 -1.140539 -1.057020 -0.270080 4 1 0 -0.508014 1.298399 -1.292204 5 1 0 -1.016682 2.291286 0.143659 6 1 0 -1.846754 0.248754 1.250266 7 1 0 -1.588890 -1.939753 0.147295 8 1 0 -0.834453 -1.120618 -1.291243 9 6 0 0.811339 -1.318207 0.280142 10 6 0 1.362263 -0.188568 -0.292906 11 1 0 0.556365 -1.304306 1.318665 12 1 0 0.967868 -2.285457 -0.157366 13 6 0 1.158329 1.057979 0.272692 14 1 0 1.761425 -0.250737 -1.289254 15 1 0 1.600796 1.932485 -0.169005 16 1 0 0.939596 1.126600 1.318685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6256794 4.0580923 2.4978296 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 232.7234158623 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) = -231.612815787 A.U. after 13 cycles Convg = 0.2432D-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 0.002490348 0.009011938 0.000853048 2 6 -0.002238751 -0.016245819 -0.001531558 3 6 0.001357137 0.009619136 -0.002810046 4 1 -0.002494811 -0.012022630 -0.002485425 5 1 0.000734586 -0.000267305 -0.000148086 6 1 -0.000045934 0.000679711 0.000016847 7 1 0.000559898 -0.001130755 -0.000393611 8 1 0.000636821 -0.013171450 0.003365511 9 6 -0.003714889 -0.009196241 0.000365976 10 6 0.001338992 0.021318856 -0.001753214 11 1 0.002308518 0.009669450 0.001870732 12 1 0.000391929 0.003107114 0.000502907 13 6 -0.001178424 -0.007899760 0.003925470 14 1 0.000002769 -0.000621899 -0.000101051 15 1 -0.000466406 0.000284198 0.000555562 16 1 0.000318215 0.006865455 -0.002233062 ------------------------------------------------------------------- Cartesian Forces: Max 0.021318856 RMS 0.005790415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005556563 RMS 0.002087512 Search for a saddle point. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04935 0.01136 0.01297 0.01608 0.01749 Eigenvalues --- 0.01797 0.02189 0.02218 0.02368 0.02390 Eigenvalues --- 0.02417 0.02992 0.03411 0.03726 0.03937 Eigenvalues --- 0.05125 0.08524 0.08895 0.10052 0.10705 Eigenvalues --- 0.11810 0.12179 0.12236 0.12694 0.15190 Eigenvalues --- 0.15456 0.17419 0.20598 0.28765 0.35890 Eigenvalues --- 0.36310 0.37040 0.38120 0.38298 0.38974 Eigenvalues --- 0.39144 0.39501 0.39722 0.40321 0.46497 Eigenvalues --- 0.48361 0.492211000.000001000.000001000.00000 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 0.12635 0.00379 0.00686 -0.15341 -0.35881 R6 R7 R8 R9 R10 1 -0.25347 0.02438 -0.13280 0.00074 0.16630 R11 R12 R13 R14 R15 1 0.00609 -0.02957 -0.01023 -0.00390 0.36739 R16 R17 R18 R19 R20 1 0.17255 0.01137 0.18330 0.03000 0.03101 R21 R22 R23 R24 R25 1 -0.22333 0.22170 -0.00596 0.00886 -0.13931 R26 R27 R28 R29 R30 1 -0.00116 -0.00681 0.13188 -0.00047 0.01200 R31 A1 A2 A3 A4 1 0.00078 -0.05201 -0.04774 -0.00253 0.01380 A5 A6 A7 A8 A9 1 -0.02791 0.01723 0.05025 0.05657 0.00065 A10 A11 A12 A13 A14 1 0.05856 0.05622 -0.00367 -0.01085 0.02646 A15 A16 A17 A18 D1 1 -0.01869 -0.04777 -0.04927 -0.01825 0.08794 D2 D3 D4 D5 D6 1 0.10579 -0.17564 -0.15779 -0.16394 0.13430 D7 D8 D9 D10 D11 1 -0.17595 0.12229 0.10277 0.12008 -0.20894 D12 D13 D14 D15 D16 1 -0.19163 -0.16905 0.12235 -0.18034 0.11106 RFO step: Lambda0=1.407419158D-05 Lambda=-9.08857492D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.02032977 RMS(Int)= 0.00060365 Iteration 2 RMS(Cart)= 0.00045536 RMS(Int)= 0.00034393 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00034393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61690 -0.00128 0.00000 0.00307 0.00307 2.61997 R2 2.01925 -0.00038 0.00000 0.00305 0.00313 2.02238 R3 2.03086 0.00007 0.00000 0.00113 0.00113 2.03198 R4 4.99892 0.00081 0.00000 0.01157 0.01129 5.01021 R5 3.88986 -0.00145 0.00000 -0.03886 -0.03867 3.85120 R6 4.70516 -0.00100 0.00000 -0.02978 -0.02976 4.67541 R7 4.47862 0.00186 0.00000 0.01663 0.01665 4.49527 R8 2.61171 0.00023 0.00000 0.00474 0.00477 2.61648 R9 2.03114 0.00012 0.00000 0.00033 0.00033 2.03147 R10 5.03253 0.00039 0.00000 0.00301 0.00295 5.03548 R11 5.02514 0.00373 0.00000 0.07932 0.07935 5.10450 R12 5.12987 0.00166 0.00000 0.04304 0.04308 5.17295 R13 2.03041 0.00029 0.00000 0.00102 0.00103 2.03144 R14 2.01812 -0.00042 0.00000 0.00321 0.00330 2.02142 R15 3.86392 -0.00165 0.00000 -0.02763 -0.02743 3.83649 R16 5.00644 -0.00008 0.00000 0.00612 0.00578 5.01222 R17 4.41758 0.00267 0.00000 0.03929 0.03932 4.45690 R18 4.61617 0.00106 0.00000 0.00944 0.00951 4.62568 R19 4.89421 0.00556 0.00000 0.11816 0.11846 5.01267 R20 4.34366 0.00385 0.00000 0.06053 0.06023 4.40389 R21 4.73125 -0.00099 0.00000 -0.03627 -0.03627 4.69498 R22 4.69210 -0.00110 0.00000 -0.02191 -0.02192 4.67018 R23 4.31625 0.00486 0.00000 0.07348 0.07316 4.38940 R24 4.88813 0.00532 0.00000 0.11665 0.11700 5.00513 R25 2.61028 -0.00009 0.00000 0.00504 0.00507 2.61535 R26 2.02098 -0.00013 0.00000 0.00266 0.00264 2.02361 R27 2.02781 0.00005 0.00000 0.00191 0.00187 2.02969 R28 2.61532 -0.00184 0.00000 0.00326 0.00329 2.61861 R29 2.03170 0.00015 0.00000 0.00024 0.00024 2.03194 R30 2.03146 0.00001 0.00000 0.00074 0.00073 2.03219 R31 2.02356 -0.00013 0.00000 0.00233 0.00231 2.02586 A1 2.07268 -0.00061 0.00000 -0.00070 -0.00142 2.07126 A2 2.10425 -0.00017 0.00000 -0.00863 -0.00908 2.09517 A3 2.02591 -0.00069 0.00000 -0.01436 -0.01487 2.01104 A4 2.09974 -0.00159 0.00000 -0.00230 -0.00286 2.09688 A5 2.08047 0.00055 0.00000 -0.00376 -0.00405 2.07642 A6 2.08062 0.00050 0.00000 -0.00397 -0.00427 2.07635 A7 2.10603 -0.00030 0.00000 -0.00904 -0.00970 2.09633 A8 2.07818 -0.00081 0.00000 -0.00242 -0.00337 2.07480 A9 2.02875 -0.00068 0.00000 -0.01444 -0.01516 2.01359 A10 2.07982 -0.00055 0.00000 -0.00268 -0.00349 2.07633 A11 2.10579 -0.00023 0.00000 -0.00960 -0.01037 2.09542 A12 2.02909 -0.00101 0.00000 -0.01437 -0.01528 2.01381 A13 2.10399 -0.00117 0.00000 -0.00188 -0.00243 2.10156 A14 2.07745 0.00033 0.00000 -0.00392 -0.00412 2.07333 A15 2.07776 0.00028 0.00000 -0.00374 -0.00395 2.07380 A16 2.09919 -0.00040 0.00000 -0.00798 -0.00844 2.09075 A17 2.07947 -0.00031 0.00000 -0.00238 -0.00285 2.07662 A18 2.01894 -0.00087 0.00000 -0.01256 -0.01309 2.00585 D1 0.41129 0.00447 0.00000 0.08180 0.08163 0.49292 D2 -2.95766 0.00177 0.00000 0.03101 0.03091 -2.92675 D3 3.11675 0.00051 0.00000 0.01742 0.01749 3.13424 D4 -0.25220 -0.00218 0.00000 -0.03337 -0.03323 -0.28543 D5 -3.13490 0.00032 0.00000 -0.01000 -0.01010 3.13819 D6 -0.40178 -0.00481 0.00000 -0.08512 -0.08490 -0.48668 D7 0.23407 0.00301 0.00000 0.04076 0.04059 0.27466 D8 2.96719 -0.00212 0.00000 -0.03435 -0.03421 2.93298 D9 -0.40424 -0.00480 0.00000 -0.08365 -0.08341 -0.48764 D10 2.97311 -0.00212 0.00000 -0.03702 -0.03681 2.93630 D11 3.14089 0.00046 0.00000 -0.00546 -0.00566 3.13523 D12 0.23506 0.00315 0.00000 0.04118 0.04093 0.27599 D13 3.12630 0.00053 0.00000 0.01412 0.01422 3.14051 D14 0.43579 0.00470 0.00000 0.07430 0.07412 0.50990 D15 -0.25110 -0.00214 0.00000 -0.03255 -0.03241 -0.28351 D16 -2.94161 0.00202 0.00000 0.02763 0.02749 -2.91412 Item Value Threshold Converged? Maximum Force 0.005557 0.000450 NO RMS Force 0.002088 0.000300 NO Maximum Displacement 0.085248 0.001800 NO RMS Displacement 0.020397 0.001200 NO Predicted change in Energy=-3.950673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067389 0.034836 -0.025760 2 6 0 -0.002884 -0.042464 1.356726 3 6 0 1.151539 0.036555 2.117076 4 1 0 0.960242 -0.296629 -0.513890 5 1 0 -0.829423 -0.033509 -0.615066 6 1 0 -0.953960 0.096061 1.838293 7 1 0 1.096150 -0.020291 3.189136 8 1 0 2.075959 -0.288419 1.688029 9 6 0 1.647823 1.988147 1.858939 10 6 0 1.725350 2.041467 0.478160 11 1 0 0.764788 2.352102 2.343199 12 1 0 2.544124 2.021939 2.449801 13 6 0 0.574156 1.990820 -0.291499 14 1 0 2.673521 1.858444 0.005238 15 1 0 0.645912 2.034010 -1.363623 16 1 0 -0.340358 2.374135 0.115937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386427 0.000000 3 C 2.401485 1.384582 0.000000 4 H 1.070199 2.119296 2.658869 0.000000 5 H 1.075279 2.138040 3.375458 1.811731 0.000000 6 H 2.126405 1.075008 2.124709 3.057964 2.459933 7 H 3.375935 2.136841 1.074994 3.715808 4.263796 8 H 2.660060 2.119397 1.069692 2.468469 3.716244 9 C 3.140905 2.664663 2.030184 3.365009 4.042838 10 C 2.651289 2.846302 2.652353 2.652592 3.468073 11 H 3.386452 2.701184 2.358489 3.900889 4.121163 12 H 4.026313 3.455983 2.447805 4.082634 4.999909 13 C 2.037966 2.680273 3.154958 2.330439 2.484479 14 H 3.180948 3.550086 3.177353 2.801634 4.029252 15 H 2.474119 3.483243 4.044843 2.500546 2.647939 16 H 2.378793 2.737407 3.419736 3.036647 2.563259 6 7 8 9 10 6 H 0.000000 7 H 2.457899 0.000000 8 H 3.057910 1.812523 0.000000 9 C 3.217094 2.471353 2.322771 0.000000 10 C 3.579563 3.463542 2.648599 1.383982 0.000000 11 H 2.880755 2.540405 3.020061 1.070851 2.120742 12 H 4.039745 2.610354 2.477344 1.074064 2.134980 13 C 3.234389 4.053623 3.371777 2.403571 1.385708 14 H 4.429978 4.019322 2.792470 2.122520 1.075258 15 H 4.070320 5.015025 4.092835 3.375032 2.134808 16 H 2.921069 4.152274 3.924189 2.672060 2.123446 11 12 13 14 15 11 H 0.000000 12 H 1.812845 0.000000 13 C 2.666177 3.375865 0.000000 14 H 3.058271 2.453439 2.124361 0.000000 15 H 3.722344 4.259760 1.075390 2.452713 0.000000 16 H 2.486469 3.727090 1.072040 3.059683 1.810390 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 -0.878765 1.273739 -0.262884 2 6 0 -1.398299 0.109232 0.281349 3 6 0 -1.071708 -1.119981 -0.265864 4 1 0 -0.630338 1.287832 -1.303755 5 1 0 -1.138820 2.227944 0.159120 6 1 0 -1.833730 0.142669 1.263655 7 1 0 -1.472330 -2.022788 0.158462 8 1 0 -0.822403 -1.173154 -1.304738 9 6 0 0.879786 -1.273042 0.272551 10 6 0 1.381486 -0.111872 -0.289043 11 1 0 0.664380 -1.290812 1.321362 12 1 0 1.109744 -2.225936 -0.166455 13 6 0 1.083268 1.121894 0.266903 14 1 0 1.775162 -0.148312 -1.288979 15 1 0 1.479271 2.017752 -0.177037 16 1 0 0.894457 1.184989 1.320297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180799 4.0632863 2.4965674 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 232.5773478107 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) = -231.616737673 A.U. after 13 cycles Convg = 0.2916D-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 0.001263946 0.005438966 0.000413844 2 6 -0.001290565 -0.010159638 -0.000924174 3 6 0.000625993 0.005728390 -0.001411050 4 1 -0.001583341 -0.007587698 -0.001792084 5 1 0.000494374 0.000086186 -0.000051830 6 1 -0.000081056 0.000297479 0.000020226 7 1 0.000361447 -0.000502905 -0.000212160 8 1 0.000632562 -0.008241608 0.002279268 9 6 -0.002027508 -0.005478075 0.000025237 10 6 0.000833491 0.013716455 -0.001001828 11 1 0.001366620 0.005948559 0.001417082 12 1 0.000258262 0.001598279 0.000402376 13 6 -0.000713507 -0.004623566 0.002045884 14 1 0.000042810 -0.000285060 -0.000101715 15 1 -0.000295374 -0.000037073 0.000307113 16 1 0.000111846 0.004101309 -0.001416186 ------------------------------------------------------------------- Cartesian Forces: Max 0.013716455 RMS 0.003597070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003720499 RMS 0.001273269 Search for a saddle point. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04902 0.01156 0.01294 0.01605 0.01723 Eigenvalues --- 0.01798 0.02180 0.02211 0.02364 0.02382 Eigenvalues --- 0.02436 0.02983 0.03426 0.03719 0.03927 Eigenvalues --- 0.05151 0.08418 0.08843 0.09817 0.10521 Eigenvalues --- 0.11781 0.12126 0.12150 0.12660 0.15092 Eigenvalues --- 0.15373 0.17397 0.20568 0.28705 0.35856 Eigenvalues --- 0.36238 0.37015 0.38024 0.38148 0.38953 Eigenvalues --- 0.39142 0.39391 0.39556 0.40274 0.46480 Eigenvalues --- 0.48338 0.491661000.000001000.000001000.00000 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 0.12623 0.00406 0.00629 -0.15533 -0.35847 R6 R7 R8 R9 R10 1 -0.25298 0.02471 -0.13300 0.00076 0.16737 R11 R12 R13 R14 R15 1 0.00665 -0.03151 -0.00956 -0.00419 0.36747 R16 R17 R18 R19 R20 1 0.17526 0.01085 0.18259 0.02957 0.02930 R21 R22 R23 R24 R25 1 -0.22248 0.22146 -0.00494 0.00785 -0.13964 R26 R27 R28 R29 R30 1 -0.00098 -0.00615 0.13234 -0.00045 0.01161 R31 A1 A2 A3 A4 1 0.00066 -0.05766 -0.05195 -0.00777 0.01432 A5 A6 A7 A8 A9 1 -0.02767 0.01733 0.05631 0.06393 0.00783 A10 A11 A12 A13 A14 1 0.06556 0.06338 0.00452 -0.01064 0.02600 A15 A16 A17 A18 D1 1 -0.01899 -0.05290 -0.05366 -0.02413 0.08650 D2 D3 D4 D5 D6 1 0.10535 -0.17422 -0.15538 -0.16230 0.13384 D7 D8 D9 D10 D11 1 -0.17403 0.12211 0.10205 0.11953 -0.20705 D12 D13 D14 D15 D16 1 -0.18957 -0.16773 0.12098 -0.17803 0.11067 RFO step: Lambda0=4.241020621D-06 Lambda=-4.23498180D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.02123988 RMS(Int)= 0.00054958 Iteration 2 RMS(Cart)= 0.00046487 RMS(Int)= 0.00026930 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00026930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61997 -0.00053 0.00000 0.00334 0.00339 2.62336 R2 2.02238 -0.00001 0.00000 0.00393 0.00401 2.02639 R3 2.03198 0.00003 0.00000 0.00093 0.00093 2.03291 R4 5.01021 0.00061 0.00000 0.01964 0.01938 5.02959 R5 3.85120 -0.00086 0.00000 -0.02912 -0.02890 3.82230 R6 4.67541 -0.00064 0.00000 -0.02518 -0.02512 4.65028 R7 4.49527 0.00096 0.00000 0.01231 0.01238 4.50765 R8 2.61648 0.00034 0.00000 0.00564 0.00574 2.62222 R9 2.03147 0.00012 0.00000 0.00069 0.00069 2.03216 R10 5.03548 0.00030 0.00000 0.00753 0.00741 5.04289 R11 5.10450 0.00245 0.00000 0.08092 0.08092 5.18541 R12 5.17295 0.00121 0.00000 0.04326 0.04323 5.21618 R13 2.03144 0.00020 0.00000 0.00106 0.00106 2.03250 R14 2.02142 0.00005 0.00000 0.00434 0.00443 2.02586 R15 3.83649 -0.00101 0.00000 -0.02158 -0.02134 3.81515 R16 5.01222 0.00020 0.00000 0.01611 0.01578 5.02800 R17 4.45690 0.00150 0.00000 0.03517 0.03521 4.49211 R18 4.62568 0.00051 0.00000 0.00608 0.00620 4.63188 R19 5.01267 0.00372 0.00000 0.12593 0.12616 5.13883 R20 4.40389 0.00227 0.00000 0.06062 0.06036 4.46425 R21 4.69498 -0.00070 0.00000 -0.03483 -0.03483 4.66015 R22 4.67018 -0.00069 0.00000 -0.02127 -0.02125 4.64893 R23 4.38940 0.00280 0.00000 0.07050 0.07022 4.45962 R24 5.00513 0.00365 0.00000 0.12765 0.12788 5.13301 R25 2.61535 0.00013 0.00000 0.00607 0.00613 2.62148 R26 2.02361 0.00020 0.00000 0.00349 0.00347 2.02709 R27 2.02969 0.00019 0.00000 0.00209 0.00202 2.03171 R28 2.61861 -0.00082 0.00000 0.00376 0.00380 2.62241 R29 2.03194 0.00013 0.00000 0.00048 0.00048 2.03242 R30 2.03219 0.00005 0.00000 0.00063 0.00060 2.03279 R31 2.02586 0.00003 0.00000 0.00249 0.00247 2.02833 A1 2.07126 -0.00035 0.00000 0.00145 0.00092 2.07218 A2 2.09517 -0.00016 0.00000 -0.00956 -0.00987 2.08530 A3 2.01104 -0.00046 0.00000 -0.01487 -0.01523 1.99581 A4 2.09688 -0.00071 0.00000 0.00113 0.00067 2.09755 A5 2.07642 0.00015 0.00000 -0.00634 -0.00662 2.06979 A6 2.07635 0.00014 0.00000 -0.00648 -0.00676 2.06959 A7 2.09633 -0.00022 0.00000 -0.01030 -0.01079 2.08554 A8 2.07480 -0.00048 0.00000 -0.00077 -0.00150 2.07330 A9 2.01359 -0.00051 0.00000 -0.01600 -0.01657 1.99701 A10 2.07633 -0.00031 0.00000 -0.00137 -0.00197 2.07436 A11 2.09542 -0.00019 0.00000 -0.01026 -0.01081 2.08461 A12 2.01381 -0.00071 0.00000 -0.01630 -0.01701 1.99681 A13 2.10156 -0.00052 0.00000 0.00004 -0.00046 2.10110 A14 2.07333 0.00009 0.00000 -0.00546 -0.00565 2.06767 A15 2.07380 0.00002 0.00000 -0.00548 -0.00567 2.06813 A16 2.09075 -0.00020 0.00000 -0.00788 -0.00817 2.08257 A17 2.07662 -0.00029 0.00000 -0.00111 -0.00139 2.07523 A18 2.00585 -0.00050 0.00000 -0.01223 -0.01260 1.99325 D1 0.49292 0.00275 0.00000 0.07920 0.07911 0.57203 D2 -2.92675 0.00108 0.00000 0.03077 0.03071 -2.89604 D3 3.13424 0.00049 0.00000 0.02445 0.02451 -3.12444 D4 -0.28543 -0.00119 0.00000 -0.02398 -0.02389 -0.30932 D5 3.13819 0.00000 0.00000 -0.01648 -0.01660 3.12159 D6 -0.48668 -0.00291 0.00000 -0.08293 -0.08279 -0.56947 D7 0.27466 0.00168 0.00000 0.03193 0.03177 0.30643 D8 2.93298 -0.00124 0.00000 -0.03452 -0.03442 2.89856 D9 -0.48764 -0.00289 0.00000 -0.08186 -0.08168 -0.56933 D10 2.93630 -0.00125 0.00000 -0.03737 -0.03719 2.89911 D11 3.13523 0.00009 0.00000 -0.01305 -0.01330 3.12193 D12 0.27599 0.00173 0.00000 0.03143 0.03120 0.30719 D13 3.14051 0.00049 0.00000 0.02035 0.02047 -3.12220 D14 0.50990 0.00277 0.00000 0.06961 0.06950 0.57940 D15 -0.28351 -0.00114 0.00000 -0.02415 -0.02403 -0.30754 D16 -2.91412 0.00114 0.00000 0.02511 0.02500 -2.88912 Item Value Threshold Converged? Maximum Force 0.003720 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.081920 0.001800 NO RMS Displacement 0.021349 0.001200 NO Predicted change in Energy=-2.118259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073235 0.037625 -0.032994 2 6 0 0.003668 -0.056121 1.350310 3 6 0 1.157579 0.040320 2.114954 4 1 0 0.945375 -0.337166 -0.531766 5 1 0 -0.830262 -0.022767 -0.613796 6 1 0 -0.945846 0.102051 1.829722 7 1 0 1.088678 -0.015279 3.186857 8 1 0 2.077849 -0.331769 1.710090 9 6 0 1.646168 1.983172 1.864918 10 6 0 1.719659 2.064414 0.482025 11 1 0 0.779222 2.374197 2.361064 12 1 0 2.549640 2.030428 2.445796 13 6 0 0.568182 1.982143 -0.288105 14 1 0 2.668127 1.885317 0.007624 15 1 0 0.646782 2.029107 -1.359907 16 1 0 -0.347726 2.381535 0.103903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388221 0.000000 3 C 2.406136 1.387621 0.000000 4 H 1.072320 2.123207 2.681912 0.000000 5 H 1.075771 2.134072 3.376621 1.805121 0.000000 6 H 2.124239 1.075375 2.123573 3.057165 2.449433 7 H 3.376591 2.133500 1.075553 3.735279 4.257623 8 H 2.682027 2.123123 1.072037 2.511661 3.735376 9 C 3.140278 2.668585 2.018889 3.408691 4.037390 10 C 2.661547 2.862728 2.660705 2.719352 3.472643 11 H 3.418992 2.744003 2.377122 3.968320 4.145560 12 H 4.030911 3.469258 2.451086 4.128564 5.000045 13 C 2.022672 2.675369 3.145276 2.362380 2.466046 14 H 3.185762 3.559681 3.182234 2.863258 4.033072 15 H 2.460824 3.479518 4.036193 2.524723 2.636006 16 H 2.385344 2.760285 3.433884 3.076934 2.555113 6 7 8 9 10 6 H 0.000000 7 H 2.448443 0.000000 8 H 3.056999 1.805399 0.000000 9 C 3.202872 2.460106 2.359930 0.000000 10 C 3.573804 3.469781 2.716273 1.387225 0.000000 11 H 2.901867 2.547017 3.071230 1.072687 2.123952 12 H 4.039382 2.620782 2.518695 1.075134 2.132233 13 C 3.211264 4.041779 3.409702 2.407814 1.387721 14 H 4.422769 4.026717 2.856972 2.122150 1.075512 15 H 4.052622 5.004783 4.128749 3.376445 2.131907 16 H 2.921001 4.160839 3.978099 2.689885 2.125470 11 12 13 14 15 11 H 0.000000 12 H 1.805474 0.000000 13 C 2.686325 3.376792 0.000000 14 H 3.057066 2.445359 2.122876 0.000000 15 H 3.739285 4.254909 1.075706 2.444720 0.000000 16 H 2.522864 3.741987 1.073346 3.057920 1.804437 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 -0.938704 1.231040 -0.258717 2 6 0 -1.407197 0.040303 0.279630 3 6 0 -1.009388 -1.174056 -0.261269 4 1 0 -0.744122 1.279097 -1.312139 5 1 0 -1.241835 2.165599 0.179457 6 1 0 -1.816993 0.051050 1.273805 7 1 0 -1.364453 -2.090257 0.176133 8 1 0 -0.815357 -1.231553 -1.314031 9 6 0 0.939038 -1.231032 0.264376 10 6 0 1.398440 -0.042140 -0.283237 11 1 0 0.761369 -1.279604 1.321131 12 1 0 1.230868 -2.165293 -0.180489 13 6 0 1.015284 1.175571 0.260951 14 1 0 1.788525 -0.056280 -1.285414 15 1 0 1.367223 2.087423 -0.188282 16 1 0 0.849936 1.241704 1.319420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6050255 4.0585875 2.4882711 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 232.2625597796 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) = -231.618846020 A.U. after 13 cycles Convg = 0.2471D-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 0.000256156 0.001826733 0.000213593 2 6 -0.000375416 -0.004103905 -0.000545860 3 6 0.000123169 0.002166524 -0.000356794 4 1 -0.000643397 -0.003264990 -0.000825922 5 1 0.000185058 0.000178002 0.000042548 6 1 -0.000083260 -0.000007939 0.000022877 7 1 0.000095922 -0.000079074 -0.000029888 8 1 0.000393991 -0.003517676 0.000992213 9 6 -0.000711109 -0.002043833 -0.000079609 10 6 0.000233267 0.006011239 -0.000408982 11 1 0.000474365 0.002419911 0.000661149 12 1 0.000196321 0.000429640 0.000186763 13 6 -0.000174747 -0.001470701 0.000685080 14 1 0.000062198 -0.000013731 -0.000078892 15 1 -0.000075011 -0.000152034 0.000050692 16 1 0.000042494 0.001621834 -0.000528966 ------------------------------------------------------------------- Cartesian Forces: Max 0.006011239 RMS 0.001474544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001707948 RMS 0.000526658 Search for a saddle point. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04868 0.01161 0.01290 0.01592 0.01683 Eigenvalues --- 0.01810 0.02171 0.02204 0.02349 0.02370 Eigenvalues --- 0.02465 0.02974 0.03431 0.03711 0.03916 Eigenvalues --- 0.05157 0.08295 0.08792 0.09563 0.10312 Eigenvalues --- 0.11752 0.12044 0.12098 0.12628 0.14985 Eigenvalues --- 0.15283 0.17372 0.20520 0.28641 0.35819 Eigenvalues --- 0.36167 0.36993 0.37826 0.38100 0.38930 Eigenvalues --- 0.39138 0.39189 0.39495 0.40208 0.46457 Eigenvalues --- 0.48295 0.490951000.000001000.000001000.00000 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 0.12620 0.00432 0.00574 -0.15744 -0.35779 R6 R7 R8 R9 R10 1 -0.25219 0.02528 -0.13337 0.00076 0.16819 R11 R12 R13 R14 R15 1 0.00655 -0.03413 -0.00893 -0.00461 0.36762 R16 R17 R18 R19 R20 1 0.17746 0.00990 0.18186 0.02760 0.02685 R21 R22 R23 R24 R25 1 -0.22136 0.22150 -0.00429 0.00562 -0.14007 R26 R27 R28 R29 R30 1 -0.00081 -0.00547 0.13278 -0.00044 0.01118 R31 A1 A2 A3 A4 1 0.00047 -0.06257 -0.05537 -0.01209 0.01480 A5 A6 A7 A8 A9 1 -0.02729 0.01749 0.06173 0.07041 0.01460 A10 A11 A12 A13 A14 1 0.07144 0.06965 0.01218 -0.01048 0.02562 A15 A16 A17 A18 D1 1 -0.01916 -0.05698 -0.05701 -0.02893 0.08474 D2 D3 D4 D5 D6 1 0.10497 -0.17321 -0.15299 -0.16037 0.13441 D7 D8 D9 D10 D11 1 -0.17233 0.12244 0.10203 0.11925 -0.20484 D12 D13 D14 D15 D16 1 -0.18763 -0.16667 0.11915 -0.17565 0.11017 RFO step: Lambda0=1.370084353D-06 Lambda=-8.93063938D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01692469 RMS(Int)= 0.00025905 Iteration 2 RMS(Cart)= 0.00025203 RMS(Int)= 0.00009737 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62336 -0.00026 0.00000 0.00223 0.00228 2.62564 R2 2.02639 0.00009 0.00000 0.00339 0.00343 2.02982 R3 2.03291 -0.00003 0.00000 0.00047 0.00048 2.03339 R4 5.02959 0.00036 0.00000 0.02316 0.02305 5.05264 R5 3.82230 -0.00021 0.00000 -0.00933 -0.00921 3.81308 R6 4.65028 -0.00020 0.00000 -0.01037 -0.01032 4.63996 R7 4.50765 0.00035 0.00000 0.00933 0.00938 4.51703 R8 2.62222 0.00018 0.00000 0.00405 0.00414 2.62636 R9 2.03216 0.00008 0.00000 0.00081 0.00081 2.03298 R10 5.04289 0.00016 0.00000 0.01156 0.01147 5.05436 R11 5.18541 0.00105 0.00000 0.05912 0.05910 5.24452 R12 5.21618 0.00053 0.00000 0.02962 0.02957 5.24576 R13 2.03250 0.00012 0.00000 0.00079 0.00078 2.03328 R14 2.02586 0.00020 0.00000 0.00386 0.00390 2.02976 R15 3.81515 -0.00038 0.00000 -0.00559 -0.00547 3.80968 R16 5.02800 0.00025 0.00000 0.02340 0.02324 5.05125 R17 4.49211 0.00054 0.00000 0.02325 0.02326 4.51537 R18 4.63188 0.00015 0.00000 0.00526 0.00535 4.63724 R19 5.13883 0.00167 0.00000 0.09728 0.09735 5.23618 R20 4.46425 0.00095 0.00000 0.04786 0.04776 4.51201 R21 4.66015 -0.00026 0.00000 -0.01910 -0.01911 4.64104 R22 4.64893 -0.00025 0.00000 -0.01032 -0.01029 4.63864 R23 4.45962 0.00108 0.00000 0.05088 0.05078 4.51040 R24 5.13301 0.00171 0.00000 0.10248 0.10254 5.23555 R25 2.62148 0.00011 0.00000 0.00457 0.00462 2.62610 R26 2.02709 0.00024 0.00000 0.00294 0.00294 2.03003 R27 2.03171 0.00020 0.00000 0.00157 0.00151 2.03322 R28 2.62241 -0.00032 0.00000 0.00291 0.00294 2.62535 R29 2.03242 0.00009 0.00000 0.00055 0.00055 2.03297 R30 2.03279 0.00005 0.00000 0.00045 0.00042 2.03321 R31 2.02833 0.00004 0.00000 0.00173 0.00171 2.03004 A1 2.07218 -0.00015 0.00000 0.00243 0.00226 2.07444 A2 2.08530 -0.00010 0.00000 -0.00747 -0.00758 2.07772 A3 1.99581 -0.00014 0.00000 -0.00956 -0.00968 1.98613 A4 2.09755 -0.00013 0.00000 0.00424 0.00409 2.10164 A5 2.06979 -0.00004 0.00000 -0.00627 -0.00638 2.06341 A6 2.06959 -0.00003 0.00000 -0.00621 -0.00632 2.06327 A7 2.08554 -0.00012 0.00000 -0.00795 -0.00811 2.07743 A8 2.07330 -0.00021 0.00000 0.00108 0.00084 2.07414 A9 1.99701 -0.00017 0.00000 -0.01098 -0.01118 1.98583 A10 2.07436 -0.00014 0.00000 0.00028 0.00009 2.07445 A11 2.08461 -0.00011 0.00000 -0.00719 -0.00733 2.07728 A12 1.99681 -0.00024 0.00000 -0.01110 -0.01133 1.98547 A13 2.10110 -0.00011 0.00000 0.00155 0.00133 2.10243 A14 2.06767 -0.00001 0.00000 -0.00462 -0.00469 2.06299 A15 2.06813 -0.00007 0.00000 -0.00485 -0.00492 2.06321 A16 2.08257 -0.00004 0.00000 -0.00514 -0.00522 2.07736 A17 2.07523 -0.00020 0.00000 -0.00031 -0.00037 2.07486 A18 1.99325 -0.00012 0.00000 -0.00726 -0.00738 1.98587 D1 0.57203 0.00113 0.00000 0.05240 0.05240 0.62443 D2 -2.89604 0.00045 0.00000 0.02304 0.02302 -2.87302 D3 -3.12444 0.00034 0.00000 0.02092 0.02094 -3.10349 D4 -0.30932 -0.00034 0.00000 -0.00845 -0.00843 -0.31775 D5 3.12159 -0.00013 0.00000 -0.01677 -0.01684 3.10474 D6 -0.56947 -0.00117 0.00000 -0.05544 -0.05543 -0.62490 D7 0.30643 0.00055 0.00000 0.01260 0.01254 0.31897 D8 2.89856 -0.00049 0.00000 -0.02607 -0.02605 2.87252 D9 -0.56933 -0.00117 0.00000 -0.05557 -0.05554 -0.62487 D10 2.89911 -0.00048 0.00000 -0.02752 -0.02745 2.87166 D11 3.12193 -0.00013 0.00000 -0.01654 -0.01668 3.10525 D12 0.30719 0.00056 0.00000 0.01151 0.01141 0.31860 D13 -3.12220 0.00036 0.00000 0.01820 0.01828 -3.10392 D14 0.57940 0.00109 0.00000 0.04506 0.04505 0.62446 D15 -0.30754 -0.00032 0.00000 -0.00982 -0.00977 -0.31731 D16 -2.88912 0.00042 0.00000 0.01705 0.01700 -2.87212 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.057461 0.001800 NO RMS Displacement 0.017001 0.001200 NO Predicted change in Energy=-4.671347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076661 0.036730 -0.038725 2 6 0 0.009055 -0.067000 1.345174 3 6 0 1.160531 0.040780 2.115927 4 1 0 0.932621 -0.365988 -0.547564 5 1 0 -0.832808 -0.014592 -0.611489 6 1 0 -0.940129 0.102509 1.822328 7 1 0 1.078002 -0.008674 3.187582 8 1 0 2.079714 -0.362176 1.733274 9 6 0 1.647574 1.981300 1.868132 10 6 0 1.715480 2.083689 0.483902 11 1 0 0.792895 2.387312 2.376736 12 1 0 2.557206 2.032178 2.440511 13 6 0 0.564730 1.978757 -0.287363 14 1 0 2.664546 1.911810 0.007368 15 1 0 0.648394 2.026419 -1.358972 16 1 0 -0.354142 2.384153 0.093874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389427 0.000000 3 C 2.411911 1.389811 0.000000 4 H 1.074135 2.127163 2.703995 0.000000 5 H 1.076024 2.130730 3.378648 1.801195 0.000000 6 H 2.121723 1.075806 2.121977 3.056643 2.438994 7 H 3.378432 2.130848 1.075965 3.755013 4.252548 8 H 2.703946 2.127294 1.074101 2.553049 3.755198 9 C 3.144077 2.674652 2.015994 3.443328 4.035394 10 C 2.673744 2.877350 2.673004 2.770868 3.477993 11 H 3.445675 2.775279 2.389433 4.018920 4.164318 12 H 4.035037 3.478417 2.453920 4.161619 4.999617 13 C 2.017796 2.675645 3.144287 2.387652 2.455934 14 H 3.196122 3.571701 3.195127 2.914769 4.040482 15 H 2.455360 3.479018 4.034845 2.542200 2.630289 16 H 2.390307 2.775935 3.445915 3.103301 2.545710 6 7 8 9 10 6 H 0.000000 7 H 2.439084 0.000000 8 H 3.056683 1.800944 0.000000 9 C 3.198150 2.454660 2.386799 0.000000 10 C 3.573334 3.477678 2.770533 1.389672 0.000000 11 H 2.920799 2.545487 3.103164 1.074244 2.127480 12 H 4.041921 2.628923 2.541872 1.075935 2.130605 13 C 3.199328 4.035910 3.443562 2.412201 1.389275 14 H 4.422819 4.039695 2.914068 2.121674 1.075804 15 H 4.042958 4.999732 4.161256 3.378550 2.130291 16 H 2.921786 4.165055 4.019155 2.705023 2.127378 11 12 13 14 15 11 H 0.000000 12 H 1.800828 0.000000 13 C 2.704884 3.378478 0.000000 14 H 3.056646 2.438482 2.121457 0.000000 15 H 3.755881 4.252020 1.075927 2.438215 0.000000 16 H 2.554832 3.755867 1.074250 3.056644 1.801059 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 0.974021 -1.206978 -0.256841 2 6 0 1.412388 -0.001520 0.277213 3 6 0 0.975749 1.204933 -0.257009 4 1 0 0.816534 -1.277527 -1.317023 5 1 0 1.298049 -2.127636 0.196173 6 1 0 1.805694 -0.001735 1.278546 7 1 0 1.302267 2.124910 0.195460 8 1 0 0.818887 1.275521 -1.317247 9 6 0 -0.973518 1.207127 0.257370 10 6 0 -1.410940 0.001505 -0.277723 11 1 0 -0.819501 1.278050 1.318148 12 1 0 -1.297324 2.127514 -0.196143 13 6 0 -0.977202 -1.205072 0.257188 14 1 0 -1.802008 0.002215 -1.279930 15 1 0 -1.302680 -2.124503 -0.197047 16 1 0 -0.822908 -1.276779 1.317878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915269 4.0423584 2.4751696 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 231.8565398382 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) = -231.619317942 A.U. after 13 cycles Convg = 0.6918D-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 -0.000095109 -0.000398186 0.000193446 2 6 0.000166576 -0.000014745 -0.000236988 3 6 -0.000005425 0.000022397 -0.000055134 4 1 -0.000031751 -0.000238239 -0.000007258 5 1 -0.000020137 0.000067328 0.000056195 6 1 -0.000013167 -0.000072258 0.000006035 7 1 -0.000070649 0.000048267 0.000037585 8 1 0.000008384 -0.000311258 0.000015468 9 6 -0.000133233 0.000002452 0.000024100 10 6 -0.000175586 0.000388555 -0.000024917 11 1 -0.000010111 0.000124532 -0.000053226 12 1 0.000105419 -0.000046017 -0.000035788 13 6 0.000149953 0.000399317 0.000127730 14 1 0.000022424 0.000044721 -0.000019835 15 1 0.000058318 -0.000075426 -0.000061565 16 1 0.000044096 0.000058561 0.000034150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399317 RMS 0.000138765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263053 RMS 0.000075782 Search for a saddle point. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04847 0.01145 0.01287 0.01564 0.01658 Eigenvalues --- 0.01825 0.02165 0.02198 0.02340 0.02361 Eigenvalues --- 0.02487 0.02968 0.03430 0.03707 0.03910 Eigenvalues --- 0.05148 0.08201 0.08754 0.09387 0.10158 Eigenvalues --- 0.11734 0.11987 0.12069 0.12606 0.14916 Eigenvalues --- 0.15222 0.17353 0.20471 0.28598 0.35793 Eigenvalues --- 0.36123 0.36977 0.37680 0.38084 0.38898 Eigenvalues --- 0.39055 0.39142 0.39470 0.40154 0.46438 Eigenvalues --- 0.48256 0.490311000.000001000.000001000.00000 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 0.12631 0.00438 0.00538 -0.16016 -0.35725 R6 R7 R8 R9 R10 1 -0.25133 0.02554 -0.13382 0.00072 0.16797 R11 R12 R13 R14 R15 1 0.00396 -0.03733 -0.00860 -0.00515 0.36770 R16 R17 R18 R19 R20 1 0.17738 0.00809 0.18118 0.02167 0.02273 R21 R22 R23 R24 R25 1 -0.21996 0.22194 -0.00585 -0.00072 -0.14057 R26 R27 R28 R29 R30 1 -0.00078 -0.00512 0.13307 -0.00047 0.01080 R31 A1 A2 A3 A4 1 0.00022 -0.06561 -0.05698 -0.01425 0.01478 A5 A6 A7 A8 A9 1 -0.02671 0.01790 0.06527 0.07416 0.01905 A10 A11 A12 A13 A14 1 0.07454 0.07352 0.01705 -0.01049 0.02560 A15 A16 A17 A18 D1 1 -0.01902 -0.05901 -0.05860 -0.03142 0.08181 D2 D3 D4 D5 D6 1 0.10395 -0.17364 -0.15150 -0.15826 0.13732 D7 D8 D9 D10 D11 1 -0.17149 0.12408 0.10430 0.12028 -0.20251 D12 D13 D14 D15 D16 1 -0.18653 -0.16691 0.11627 -0.17402 0.10915 RFO step: Lambda0=7.474683749D-07 Lambda=-7.92983615D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197007 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62564 -0.00026 0.00000 -0.00007 -0.00007 2.62557 R2 2.02982 -0.00003 0.00000 0.00026 0.00026 2.03008 R3 2.03339 -0.00005 0.00000 -0.00004 -0.00004 2.03335 R4 5.05264 0.00005 0.00000 0.00418 0.00418 5.05683 R5 3.81308 0.00016 0.00000 0.00304 0.00304 3.81613 R6 4.63996 0.00006 0.00000 0.00160 0.00160 4.64156 R7 4.51703 0.00008 0.00000 0.00301 0.00301 4.52004 R8 2.62636 -0.00011 0.00000 -0.00054 -0.00054 2.62582 R9 2.03298 0.00000 0.00000 0.00011 0.00011 2.03309 R10 5.05436 -0.00004 0.00000 0.00326 0.00326 5.05762 R11 5.24452 0.00002 0.00000 0.00379 0.00379 5.24831 R12 5.24576 -0.00003 0.00000 0.00140 0.00140 5.24716 R13 2.03328 0.00004 0.00000 0.00011 0.00011 2.03339 R14 2.02976 0.00001 0.00000 0.00033 0.00033 2.03009 R15 3.80968 0.00001 0.00000 0.00521 0.00521 3.81489 R16 5.05125 0.00001 0.00000 0.00599 0.00599 5.05723 R17 4.51537 0.00007 0.00000 0.00294 0.00294 4.51831 R18 4.63724 0.00002 0.00000 0.00323 0.00323 4.64046 R19 5.23618 0.00010 0.00000 0.00913 0.00912 5.24531 R20 4.51201 0.00013 0.00000 0.00698 0.00698 4.51899 R21 4.64104 0.00005 0.00000 0.00096 0.00096 4.64200 R22 4.63864 0.00000 0.00000 0.00308 0.00308 4.64171 R23 4.51040 0.00013 0.00000 0.00641 0.00641 4.51680 R24 5.23555 0.00013 0.00000 0.01058 0.01058 5.24613 R25 2.62610 -0.00007 0.00000 -0.00033 -0.00033 2.62576 R26 2.03003 -0.00001 0.00000 0.00013 0.00013 2.03016 R27 2.03322 0.00006 0.00000 0.00017 0.00017 2.03340 R28 2.62535 -0.00022 0.00000 0.00022 0.00022 2.62557 R29 2.03297 0.00002 0.00000 0.00010 0.00010 2.03307 R30 2.03321 0.00003 0.00000 0.00012 0.00012 2.03333 R31 2.03004 -0.00004 0.00000 0.00003 0.00003 2.03007 A1 2.07444 -0.00002 0.00000 0.00022 0.00022 2.07466 A2 2.07772 -0.00002 0.00000 -0.00066 -0.00067 2.07706 A3 1.98613 0.00006 0.00000 0.00013 0.00013 1.98626 A4 2.10164 0.00003 0.00000 0.00130 0.00131 2.10295 A5 2.06341 -0.00002 0.00000 -0.00061 -0.00061 2.06280 A6 2.06327 -0.00002 0.00000 -0.00046 -0.00046 2.06281 A7 2.07743 -0.00006 0.00000 -0.00046 -0.00046 2.07698 A8 2.07414 -0.00006 0.00000 0.00048 0.00048 2.07462 A9 1.98583 0.00008 0.00000 0.00033 0.00033 1.98616 A10 2.07445 -0.00006 0.00000 0.00025 0.00025 2.07470 A11 2.07728 -0.00007 0.00000 -0.00028 -0.00028 2.07700 A12 1.98547 0.00010 0.00000 0.00064 0.00064 1.98611 A13 2.10243 -0.00001 0.00000 0.00047 0.00047 2.10290 A14 2.06299 0.00000 0.00000 -0.00018 -0.00018 2.06281 A15 2.06321 -0.00001 0.00000 -0.00037 -0.00037 2.06284 A16 2.07736 0.00000 0.00000 -0.00020 -0.00020 2.07715 A17 2.07486 -0.00003 0.00000 -0.00023 -0.00023 2.07462 A18 1.98587 0.00006 0.00000 0.00035 0.00035 1.98622 D1 0.62443 0.00005 0.00000 0.00159 0.00159 0.62602 D2 -2.87302 0.00001 0.00000 0.00221 0.00222 -2.87080 D3 -3.10349 0.00010 0.00000 0.00107 0.00107 -3.10242 D4 -0.31775 0.00007 0.00000 0.00170 0.00170 -0.31605 D5 3.10474 -0.00005 0.00000 -0.00210 -0.00209 3.10265 D6 -0.62490 -0.00008 0.00000 -0.00135 -0.00135 -0.62624 D7 0.31897 -0.00001 0.00000 -0.00269 -0.00269 0.31628 D8 2.87252 -0.00004 0.00000 -0.00194 -0.00194 2.87058 D9 -0.62487 -0.00008 0.00000 -0.00166 -0.00167 -0.62653 D10 2.87166 -0.00002 0.00000 -0.00134 -0.00134 2.87032 D11 3.10525 -0.00007 0.00000 -0.00298 -0.00298 3.10228 D12 0.31860 -0.00001 0.00000 -0.00266 -0.00266 0.31594 D13 -3.10392 0.00013 0.00000 0.00145 0.00145 -3.10247 D14 0.62446 0.00006 0.00000 0.00150 0.00150 0.62596 D15 -0.31731 0.00007 0.00000 0.00116 0.00116 -0.31615 D16 -2.87212 -0.00001 0.00000 0.00122 0.00122 -2.87090 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.007046 0.001800 NO RMS Displacement 0.001971 0.001200 NO Predicted change in Energy=-3.591159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077061 0.035622 -0.039230 2 6 0 0.009562 -0.067723 1.344666 3 6 0 1.159942 0.039526 2.116615 4 1 0 0.932121 -0.368875 -0.548465 5 1 0 -0.832949 -0.014555 -0.611199 6 1 0 -0.939957 0.101841 1.821269 7 1 0 1.075399 -0.007905 3.188264 8 1 0 2.079509 -0.364939 1.735993 9 6 0 1.648574 1.982383 1.867819 10 6 0 1.715310 2.085826 0.483788 11 1 0 0.794357 2.387929 2.377717 12 1 0 2.559040 2.031656 2.439184 13 6 0 0.564443 1.979563 -0.287332 14 1 0 2.664383 1.915538 0.006582 15 1 0 0.648138 2.026846 -1.359021 16 1 0 -0.354604 2.384472 0.094045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389389 0.000000 3 C 2.412532 1.389526 0.000000 4 H 1.074274 2.127381 2.705798 0.000000 5 H 1.076004 2.130272 3.378685 1.801374 0.000000 6 H 2.121360 1.075867 2.121483 3.056450 2.437601 7 H 3.378652 2.130362 1.076024 3.756856 4.251794 8 H 2.705857 2.127477 1.074275 2.556416 3.756926 9 C 3.145849 2.676375 2.018750 3.446759 4.036242 10 C 2.675957 2.878969 2.676173 2.775696 3.479113 11 H 3.448115 2.777287 2.390988 4.022622 4.165774 12 H 4.035704 3.479253 2.455627 4.163587 4.999741 13 C 2.019407 2.676320 3.146002 2.391347 2.456441 14 H 3.198502 3.573775 3.199219 2.920163 4.042060 15 H 2.456206 3.479212 4.036264 2.545020 2.630622 16 H 2.391902 2.776675 3.447232 3.106348 2.545882 6 7 8 9 10 6 H 0.000000 7 H 2.437700 0.000000 8 H 3.056523 1.801333 0.000000 9 C 3.199859 2.456288 2.390189 0.000000 10 C 3.574283 3.479567 2.776132 1.389495 0.000000 11 H 2.922957 2.544797 3.105111 1.074314 2.127531 12 H 4.043388 2.630992 2.543245 1.076027 2.130349 13 C 3.199260 4.036195 3.447602 2.412473 1.389393 14 H 4.424235 4.043217 2.921219 2.121448 1.075855 15 H 4.042515 5.000056 4.165161 3.378660 2.130324 16 H 2.921702 4.164440 4.022457 2.705674 2.127354 11 12 13 14 15 11 H 0.000000 12 H 1.801338 0.000000 13 C 2.705940 3.378612 0.000000 14 H 3.056540 2.437649 2.121375 0.000000 15 H 3.756990 4.251815 1.075991 2.437725 0.000000 16 H 2.556420 3.756791 1.074266 3.056441 1.801329 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 0.975421 -1.206885 -0.257194 2 6 0 1.412633 -0.001213 0.277225 3 6 0 0.977142 1.205646 -0.256274 4 1 0 0.820495 -1.278280 -1.317838 5 1 0 1.298921 -2.126948 0.197359 6 1 0 1.805269 -0.001905 1.278887 7 1 0 1.302208 2.124845 0.198958 8 1 0 0.822536 1.278136 -1.316891 9 6 0 -0.975420 1.206989 0.256417 10 6 0 -1.412403 0.000853 -0.277416 11 1 0 -0.821627 1.279356 1.317201 12 1 0 -1.298485 2.126715 -0.199179 13 6 0 -0.977352 -1.205483 0.257278 14 1 0 -1.804351 0.000804 -1.279335 15 1 0 -1.301914 -2.125098 -0.197391 16 1 0 -0.823188 -1.277063 1.318012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904218 4.0362264 2.4723553 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 231.7783847407 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) = -231.619321987 A.U. after 10 cycles Convg = 0.3388D-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 -0.000009257 -0.000162404 0.000099791 2 6 0.000061732 0.000076693 -0.000046185 3 6 0.000028625 -0.000076850 -0.000100426 4 1 -0.000017753 0.000001514 0.000016956 5 1 -0.000010050 0.000007083 0.000014925 6 1 0.000012986 -0.000006146 -0.000004004 7 1 -0.000016518 0.000018381 -0.000014237 8 1 -0.000044718 -0.000070333 0.000005600 9 6 -0.000075584 0.000073595 0.000025192 10 6 -0.000096945 -0.000025042 0.000009468 11 1 0.000028877 0.000015273 -0.000048253 12 1 0.000001619 0.000020333 -0.000030634 13 6 0.000107001 0.000157623 0.000066824 14 1 -0.000004994 0.000000657 0.000000991 15 1 0.000029457 -0.000001479 -0.000006769 16 1 0.000005523 -0.000028898 0.000010760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162404 RMS 0.000054650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132515 RMS 0.000035812 Search for a saddle point. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.04757 0.00917 0.01290 0.01484 0.01664 Eigenvalues --- 0.01881 0.02168 0.02196 0.02340 0.02358 Eigenvalues --- 0.02487 0.02968 0.03419 0.03717 0.03937 Eigenvalues --- 0.05129 0.08189 0.08755 0.09385 0.10153 Eigenvalues --- 0.11734 0.11983 0.12067 0.12581 0.14917 Eigenvalues --- 0.15221 0.17352 0.20467 0.28596 0.35793 Eigenvalues --- 0.36124 0.36972 0.37675 0.38085 0.38895 Eigenvalues --- 0.39050 0.39142 0.39470 0.40140 0.46437 Eigenvalues --- 0.48192 0.489681000.000001000.000001000.00000 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 -0.12563 -0.00335 -0.00517 0.17370 0.36784 R6 R7 R8 R9 R10 1 0.25877 -0.01816 0.13463 -0.00038 -0.15932 R11 R12 R13 R14 R15 1 0.00933 0.04305 0.00876 0.00641 -0.35794 R16 R17 R18 R19 R20 1 -0.16151 -0.00184 -0.17420 0.00426 -0.00409 R21 R22 R23 R24 R25 1 0.22510 -0.21506 0.02072 0.03184 0.14173 R26 R27 R28 R29 R30 1 0.00158 0.00544 -0.13181 0.00060 -0.01065 R31 A1 A2 A3 A4 1 0.00014 0.06782 0.05567 0.01340 -0.01097 A5 A6 A7 A8 A9 1 0.02496 -0.01951 -0.06674 -0.07237 -0.02024 A10 A11 A12 A13 A14 1 -0.07332 -0.07414 -0.01765 0.01218 -0.02647 A15 A16 A17 A18 D1 1 0.01803 0.05889 0.05940 0.03121 -0.07707 D2 D3 D4 D5 D6 1 -0.09819 0.17781 0.15669 0.15413 -0.14382 D7 D8 D9 D10 D11 1 0.16641 -0.13155 -0.11128 -0.12646 0.19645 D12 D13 D14 D15 D16 1 0.18126 0.17137 -0.11244 0.17770 -0.10610 RFO step: Lambda0=1.634045132D-07 Lambda=-8.97386190D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064925 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62557 -0.00011 0.00000 -0.00003 -0.00003 2.62554 R2 2.03008 -0.00003 0.00000 -0.00002 -0.00002 2.03006 R3 2.03335 -0.00002 0.00000 -0.00001 -0.00001 2.03334 R4 5.05683 0.00000 0.00000 0.00114 0.00114 5.05797 R5 3.81613 0.00007 0.00000 0.00105 0.00105 3.81718 R6 4.64156 0.00004 0.00000 0.00126 0.00126 4.64282 R7 4.52004 0.00000 0.00000 0.00018 0.00018 4.52022 R8 2.62582 -0.00007 0.00000 -0.00052 -0.00052 2.62530 R9 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R10 5.05762 -0.00004 0.00000 0.00086 0.00086 5.05847 R11 5.24831 -0.00003 0.00000 -0.00014 -0.00014 5.24817 R12 5.24716 -0.00002 0.00000 0.00030 0.00030 5.24745 R13 2.03339 0.00000 0.00000 -0.00001 -0.00001 2.03338 R14 2.03009 -0.00006 0.00000 -0.00008 -0.00008 2.03001 R15 3.81489 0.00003 0.00000 0.00311 0.00311 3.81800 R16 5.05723 -0.00005 0.00000 0.00129 0.00129 5.05852 R17 4.51831 0.00006 0.00000 0.00235 0.00235 4.52066 R18 4.64046 0.00002 0.00000 0.00245 0.00245 4.64291 R19 5.24531 0.00001 0.00000 0.00235 0.00235 5.24766 R20 4.51899 0.00001 0.00000 0.00142 0.00142 4.52042 R21 4.64200 0.00003 0.00000 0.00070 0.00070 4.64270 R22 4.64171 -0.00002 0.00000 0.00165 0.00165 4.64336 R23 4.51680 0.00009 0.00000 0.00355 0.00355 4.52036 R24 5.24613 -0.00001 0.00000 0.00179 0.00179 5.24792 R25 2.62576 -0.00006 0.00000 -0.00046 -0.00046 2.62530 R26 2.03016 -0.00007 0.00000 -0.00015 -0.00015 2.03001 R27 2.03340 -0.00003 0.00000 -0.00004 -0.00004 2.03336 R28 2.62557 -0.00013 0.00000 -0.00002 -0.00002 2.62555 R29 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R30 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R31 2.03007 -0.00001 0.00000 -0.00001 -0.00001 2.03006 A1 2.07466 0.00000 0.00000 0.00008 0.00008 2.07474 A2 2.07706 0.00000 0.00000 -0.00016 -0.00016 2.07690 A3 1.98626 0.00002 0.00000 0.00012 0.00012 1.98639 A4 2.10295 -0.00002 0.00000 0.00025 0.00025 2.10320 A5 2.06280 0.00001 0.00000 -0.00006 -0.00006 2.06275 A6 2.06281 0.00001 0.00000 -0.00001 -0.00001 2.06280 A7 2.07698 -0.00002 0.00000 0.00005 0.00005 2.07703 A8 2.07462 -0.00001 0.00000 0.00027 0.00027 2.07489 A9 1.98616 0.00002 0.00000 0.00025 0.00025 1.98641 A10 2.07470 -0.00001 0.00000 0.00013 0.00013 2.07483 A11 2.07700 -0.00003 0.00000 -0.00001 -0.00001 2.07699 A12 1.98611 0.00002 0.00000 0.00044 0.00044 1.98655 A13 2.10290 0.00000 0.00000 0.00027 0.00027 2.10317 A14 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 A15 2.06284 0.00000 0.00000 -0.00010 -0.00010 2.06274 A16 2.07715 -0.00002 0.00000 -0.00022 -0.00022 2.07693 A17 2.07462 0.00002 0.00000 0.00009 0.00009 2.07471 A18 1.98622 0.00002 0.00000 0.00020 0.00020 1.98641 D1 0.62602 -0.00001 0.00000 -0.00043 -0.00043 0.62559 D2 -2.87080 -0.00002 0.00000 0.00014 0.00014 -2.87066 D3 -3.10242 0.00003 0.00000 -0.00030 -0.00030 -3.10273 D4 -0.31605 0.00002 0.00000 0.00026 0.00026 -0.31579 D5 3.10265 0.00000 0.00000 -0.00031 -0.00030 3.10234 D6 -0.62624 -0.00001 0.00000 0.00083 0.00083 -0.62541 D7 0.31628 0.00000 0.00000 -0.00086 -0.00086 0.31542 D8 2.87058 -0.00001 0.00000 0.00027 0.00027 2.87085 D9 -0.62653 -0.00001 0.00000 0.00096 0.00096 -0.62558 D10 2.87032 0.00000 0.00000 0.00044 0.00044 2.87076 D11 3.10228 0.00000 0.00000 -0.00021 -0.00021 3.10207 D12 0.31594 0.00001 0.00000 -0.00073 -0.00073 0.31521 D13 -3.10247 0.00003 0.00000 -0.00035 -0.00035 -3.10282 D14 0.62596 0.00000 0.00000 -0.00054 -0.00054 0.62542 D15 -0.31615 0.00002 0.00000 0.00019 0.00019 -0.31596 D16 -2.87090 -0.00001 0.00000 0.00000 0.00000 -2.87090 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001949 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-3.669916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076853 0.035340 -0.039163 2 6 0 0.009739 -0.067724 1.344757 3 6 0 1.160063 0.038573 2.116427 4 1 0 0.931531 -0.369606 -0.548659 5 1 0 -0.833451 -0.014433 -0.610687 6 1 0 -0.939597 0.102231 1.821554 7 1 0 1.075609 -0.008356 3.188098 8 1 0 2.079499 -0.365971 1.735685 9 6 0 1.648454 1.983228 1.867843 10 6 0 1.715290 2.086142 0.484024 11 1 0 0.793920 2.388154 2.377533 12 1 0 2.558889 2.032455 2.439225 13 6 0 0.564689 1.979722 -0.287451 14 1 0 2.664494 1.916095 0.006992 15 1 0 0.648951 2.027000 -1.359095 16 1 0 -0.354602 2.384355 0.093614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389375 0.000000 3 C 2.412451 1.389251 0.000000 4 H 1.074263 2.127407 2.705831 0.000000 5 H 1.075997 2.130158 3.378469 1.801432 0.000000 6 H 2.121300 1.075853 2.121221 3.056413 2.437349 7 H 3.378555 2.130142 1.076018 3.756942 4.251507 8 H 2.705869 2.127365 1.074235 2.556575 3.756903 9 C 3.146565 2.676828 2.020396 3.448085 4.036534 10 C 2.676563 2.879046 2.676856 2.776943 3.479495 11 H 3.448237 2.777211 2.392231 4.023280 4.165359 12 H 4.036258 3.479479 2.456925 4.164810 4.999968 13 C 2.019964 2.676585 3.146611 2.392101 2.456813 14 H 3.199258 3.573916 3.199705 2.921701 4.042781 15 H 2.456873 3.479552 4.036624 2.545658 2.631554 16 H 2.391998 2.776832 3.447996 3.106598 2.545490 6 7 8 9 10 6 H 0.000000 7 H 2.437361 0.000000 8 H 3.056392 1.801440 0.000000 9 C 3.199734 2.457159 2.392070 0.000000 10 C 3.573978 3.479674 2.777078 1.389250 0.000000 11 H 2.922266 2.545512 3.106427 1.074233 2.127324 12 H 4.043104 2.631700 2.545040 1.076008 2.130107 13 C 3.199336 4.036451 3.448189 2.412437 1.389382 14 H 4.424049 4.043204 2.922058 2.121229 1.075855 15 H 4.042864 5.000168 4.165387 3.378469 2.130179 16 H 2.921658 4.164901 4.023125 2.705739 2.127393 11 12 13 14 15 11 H 0.000000 12 H 1.801512 0.000000 13 C 2.705827 3.378517 0.000000 14 H 3.056362 2.437303 2.121303 0.000000 15 H 3.756839 4.251486 1.075991 2.437398 0.000000 16 H 2.556443 3.756881 1.074260 3.056421 1.801440 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 -0.976445 -1.206470 0.256858 2 6 0 -1.412509 -0.000392 -0.277543 3 6 0 -0.977375 1.205981 0.256630 4 1 0 -0.822363 -1.278344 1.317582 5 1 0 -1.300141 -2.126110 -0.198393 6 1 0 -1.804476 -0.000639 -1.279452 7 1 0 -1.301397 2.125396 -0.198891 8 1 0 -0.823143 1.278230 1.317278 9 6 0 0.976730 1.206468 -0.256669 10 6 0 1.412516 0.000354 0.277555 11 1 0 0.822652 1.278579 -1.317346 12 1 0 1.300047 2.126039 0.199015 13 6 0 0.977106 -1.205969 -0.256845 14 1 0 1.804398 0.000332 1.279499 15 1 0 1.301336 -2.125447 0.198341 16 1 0 0.822942 -1.277864 -1.317551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904785 4.0341498 2.4716934 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 231.7605427432 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) = -231.619322466 A.U. after 14 cycles Convg = 0.2870D-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 0.000018925 0.000025340 -0.000006366 2 6 0.000032114 0.000022233 0.000014037 3 6 -0.000045656 -0.000081111 0.000001777 4 1 -0.000003744 0.000006439 0.000013456 5 1 -0.000001386 -0.000001437 -0.000002466 6 1 0.000002002 0.000002322 -0.000000069 7 1 -0.000001300 0.000007549 -0.000015800 8 1 -0.000002315 0.000003371 -0.000016598 9 6 0.000036299 0.000073446 -0.000040400 10 6 -0.000012269 -0.000030687 0.000026826 11 1 -0.000008842 -0.000013058 0.000000997 12 1 -0.000012411 0.000014079 -0.000000061 13 6 -0.000009994 -0.000028609 0.000027789 14 1 -0.000002145 -0.000000524 0.000001551 15 1 -0.000001401 -0.000003091 -0.000005702 16 1 0.000012124 0.000003738 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081111 RMS 0.000022798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040572 RMS 0.000011509 Search for a saddle point. Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 Eigenvalues --- -0.05050 0.01020 0.01345 0.01521 0.01667 Eigenvalues --- 0.01840 0.02155 0.02196 0.02341 0.02357 Eigenvalues --- 0.02456 0.02968 0.03386 0.03725 0.03870 Eigenvalues --- 0.05071 0.08179 0.08756 0.09388 0.10157 Eigenvalues --- 0.11735 0.11994 0.12068 0.12573 0.14918 Eigenvalues --- 0.15222 0.17352 0.20468 0.28599 0.35793 Eigenvalues --- 0.36126 0.36966 0.37675 0.38090 0.38896 Eigenvalues --- 0.39051 0.39142 0.39469 0.40126 0.46436 Eigenvalues --- 0.48082 0.488971000.000001000.000001000.00000 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 0.12374 0.00354 0.00584 -0.15153 -0.35114 R6 R7 R8 R9 R10 1 -0.24320 0.02303 -0.13813 0.00037 0.16669 R11 R12 R13 R14 R15 1 -0.00344 -0.03250 -0.01023 -0.00512 0.38135 R16 R17 R18 R19 R20 1 0.17301 0.03061 0.20025 0.03863 0.02643 R21 R22 R23 R24 R25 1 -0.21589 0.22306 0.02989 0.00203 -0.14417 R26 R27 R28 R29 R30 1 -0.00099 -0.00651 0.13005 -0.00069 0.01186 R31 A1 A2 A3 A4 1 -0.00056 -0.06696 -0.05601 -0.01338 0.01254 A5 A6 A7 A8 A9 1 -0.02562 0.01835 0.06586 0.07098 0.02031 A10 A11 A12 A13 A14 1 0.07300 0.07386 0.01581 -0.01074 0.02546 A15 A16 A17 A18 D1 1 -0.01807 -0.05939 -0.05946 -0.03006 0.08059 D2 D3 D4 D5 D6 1 0.10068 -0.17333 -0.15324 -0.15586 0.13879 D7 D8 D9 D10 D11 1 -0.16722 0.12743 0.11061 0.12462 -0.19269 D12 D13 D14 D15 D16 1 -0.17868 -0.16832 0.11409 -0.17369 0.10872 RFO step: Lambda0=4.889490168D-08 Lambda=-7.56079003D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037638 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62554 -0.00001 0.00000 -0.00019 -0.00019 2.62535 R2 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R3 2.03334 0.00001 0.00000 0.00001 0.00001 2.03335 R4 5.05797 -0.00001 0.00000 0.00044 0.00044 5.05841 R5 3.81718 -0.00001 0.00000 0.00069 0.00069 3.81787 R6 4.64282 -0.00001 0.00000 0.00047 0.00047 4.64329 R7 4.52022 0.00001 0.00000 0.00022 0.00022 4.52044 R8 2.62530 -0.00004 0.00000 0.00001 0.00001 2.62532 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 5.05847 0.00000 0.00000 -0.00018 -0.00018 5.05829 R11 5.24817 -0.00002 0.00000 -0.00073 -0.00073 5.24744 R12 5.24745 -0.00001 0.00000 0.00022 0.00022 5.24767 R13 2.03338 -0.00002 0.00000 -0.00004 -0.00004 2.03334 R14 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R15 3.81800 0.00003 0.00000 0.00002 0.00002 3.81802 R16 5.05852 0.00000 0.00000 -0.00028 -0.00028 5.05825 R17 4.52066 0.00001 0.00000 0.00013 0.00013 4.52080 R18 4.64291 0.00002 0.00000 0.00032 0.00032 4.64324 R19 5.24766 -0.00001 0.00000 -0.00002 -0.00002 5.24764 R20 4.52042 0.00000 0.00000 -0.00005 -0.00005 4.52036 R21 4.64270 -0.00001 0.00000 0.00057 0.00057 4.64327 R22 4.64336 0.00000 0.00000 -0.00012 -0.00012 4.64324 R23 4.52036 0.00002 0.00000 0.00050 0.00050 4.52085 R24 5.24792 -0.00002 0.00000 -0.00049 -0.00049 5.24743 R25 2.62530 -0.00003 0.00000 0.00004 0.00004 2.62534 R26 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R27 2.03336 -0.00002 0.00000 -0.00003 -0.00003 2.03333 R28 2.62555 -0.00001 0.00000 -0.00019 -0.00019 2.62536 R29 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R30 2.03333 0.00001 0.00000 0.00003 0.00003 2.03335 R31 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 A1 2.07474 -0.00001 0.00000 -0.00001 -0.00001 2.07473 A2 2.07690 0.00000 0.00000 0.00014 0.00014 2.07705 A3 1.98639 0.00000 0.00000 0.00011 0.00011 1.98650 A4 2.10320 -0.00001 0.00000 -0.00008 -0.00008 2.10312 A5 2.06275 0.00000 0.00000 0.00009 0.00009 2.06284 A6 2.06280 0.00000 0.00000 0.00004 0.00004 2.06284 A7 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A8 2.07489 -0.00001 0.00000 -0.00019 -0.00019 2.07470 A9 1.98641 0.00001 0.00000 0.00010 0.00010 1.98651 A10 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07474 A11 2.07699 0.00001 0.00000 0.00006 0.00006 2.07704 A12 1.98655 -0.00001 0.00000 -0.00002 -0.00002 1.98653 A13 2.10317 -0.00001 0.00000 -0.00005 -0.00005 2.10312 A14 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A15 2.06274 0.00001 0.00000 0.00010 0.00010 2.06284 A16 2.07693 0.00000 0.00000 0.00012 0.00012 2.07706 A17 2.07471 -0.00001 0.00000 -0.00005 -0.00005 2.07467 A18 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 D1 0.62559 0.00000 0.00000 -0.00042 -0.00042 0.62517 D2 -2.87066 0.00000 0.00000 -0.00026 -0.00026 -2.87091 D3 -3.10273 -0.00001 0.00000 0.00008 0.00008 -3.10265 D4 -0.31579 -0.00001 0.00000 0.00024 0.00024 -0.31555 D5 3.10234 -0.00001 0.00000 0.00031 0.00031 3.10265 D6 -0.62541 0.00001 0.00000 0.00026 0.00026 -0.62515 D7 0.31542 -0.00001 0.00000 0.00014 0.00014 0.31556 D8 2.87085 0.00001 0.00000 0.00008 0.00008 2.87093 D9 -0.62558 0.00001 0.00000 0.00048 0.00048 -0.62510 D10 2.87076 0.00001 0.00000 0.00024 0.00024 2.87100 D11 3.10207 0.00000 0.00000 0.00057 0.00057 3.10264 D12 0.31521 0.00000 0.00000 0.00033 0.00033 0.31555 D13 -3.10282 -0.00001 0.00000 0.00013 0.00013 -3.10269 D14 0.62542 0.00001 0.00000 -0.00024 -0.00024 0.62517 D15 -0.31596 0.00000 0.00000 0.00036 0.00036 -0.31560 D16 -2.87090 0.00001 0.00000 -0.00002 -0.00002 -2.87092 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.335608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,5) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6766 -DE/DX = 0.0 ! ! R5 R(1,13) 2.02 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4569 -DE/DX = 0.0 ! ! R7 R(1,16) 2.392 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,11) 2.7772 -DE/DX = 0.0 ! ! R12 R(2,16) 2.7768 -DE/DX = 0.0 ! ! R13 R(3,7) 1.076 -DE/DX = 0.0 ! ! R14 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R15 R(3,9) 2.0204 -DE/DX = 0.0 ! ! R16 R(3,10) 2.6769 -DE/DX = 0.0 ! ! R17 R(3,11) 2.3922 -DE/DX = 0.0 ! ! R18 R(3,12) 2.4569 -DE/DX = 0.0 ! ! R19 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R20 R(4,13) 2.3921 -DE/DX = 0.0 ! ! R21 R(5,13) 2.4568 -DE/DX = 0.0 ! ! R22 R(7,9) 2.4572 -DE/DX = 0.0 ! ! R23 R(8,9) 2.3921 -DE/DX = 0.0 ! ! R24 R(8,10) 2.7771 -DE/DX = 0.0 ! ! R25 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R26 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R27 R(9,12) 1.076 -DE/DX = 0.0 ! ! R28 R(10,13) 1.3894 -DE/DX = 0.0 ! ! R29 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R30 R(13,15) 1.076 -DE/DX = 0.0 ! ! R31 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8738 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9977 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.8115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5043 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1867 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1896 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0051 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.8824 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.8129 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.8789 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0026 -DE/DX = 0.0 ! ! A12 A(11,9,12) 113.8209 -DE/DX = 0.0 ! ! A13 A(9,10,13) 120.5027 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1903 -DE/DX = 0.0 ! ! A15 A(13,10,14) 118.1863 -DE/DX = 0.0 ! ! A16 A(10,13,15) 118.9996 -DE/DX = 0.0 ! ! A17 A(10,13,16) 118.8723 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8131 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 35.8437 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.4767 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.7731 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -18.0934 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.7512 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -35.8332 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 18.0721 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.4877 -DE/DX = 0.0 ! ! D9 D(11,9,10,13) -35.8429 -DE/DX = 0.0 ! ! D10 D(11,9,10,14) 164.4823 -DE/DX = 0.0 ! ! D11 D(12,9,10,13) 177.7353 -DE/DX = 0.0 ! ! D12 D(12,9,10,14) 18.0604 -DE/DX = 0.0 ! ! D13 D(9,10,13,15) -177.7788 -DE/DX = 0.0 ! ! D14 D(9,10,13,16) 35.8338 -DE/DX = 0.0 ! ! D15 D(14,10,13,15) -18.1032 -DE/DX = 0.0 ! ! D16 D(14,10,13,16) -164.4906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076853 0.035340 -0.039163 2 6 0 0.009739 -0.067724 1.344757 3 6 0 1.160063 0.038573 2.116427 4 1 0 0.931531 -0.369606 -0.548659 5 1 0 -0.833451 -0.014433 -0.610687 6 1 0 -0.939597 0.102231 1.821554 7 1 0 1.075609 -0.008356 3.188098 8 1 0 2.079499 -0.365971 1.735685 9 6 0 1.648454 1.983228 1.867843 10 6 0 1.715290 2.086142 0.484024 11 1 0 0.793920 2.388154 2.377533 12 1 0 2.558889 2.032455 2.439225 13 6 0 0.564689 1.979722 -0.287451 14 1 0 2.664494 1.916095 0.006992 15 1 0 0.648951 2.027000 -1.359095 16 1 0 -0.354602 2.384355 0.093614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389375 0.000000 3 C 2.412451 1.389251 0.000000 4 H 1.074263 2.127407 2.705831 0.000000 5 H 1.075997 2.130158 3.378469 1.801432 0.000000 6 H 2.121300 1.075853 2.121221 3.056413 2.437349 7 H 3.378555 2.130142 1.076018 3.756942 4.251507 8 H 2.705869 2.127365 1.074235 2.556575 3.756903 9 C 3.146565 2.676828 2.020396 3.448085 4.036534 10 C 2.676563 2.879046 2.676856 2.776943 3.479495 11 H 3.448237 2.777211 2.392231 4.023280 4.165359 12 H 4.036258 3.479479 2.456925 4.164810 4.999968 13 C 2.019964 2.676585 3.146611 2.392101 2.456813 14 H 3.199258 3.573916 3.199705 2.921701 4.042781 15 H 2.456873 3.479552 4.036624 2.545658 2.631554 16 H 2.391998 2.776832 3.447996 3.106598 2.545490 6 7 8 9 10 6 H 0.000000 7 H 2.437361 0.000000 8 H 3.056392 1.801440 0.000000 9 C 3.199734 2.457159 2.392070 0.000000 10 C 3.573978 3.479674 2.777078 1.389250 0.000000 11 H 2.922266 2.545512 3.106427 1.074233 2.127324 12 H 4.043104 2.631700 2.545040 1.076008 2.130107 13 C 3.199336 4.036451 3.448189 2.412437 1.389382 14 H 4.424049 4.043204 2.922058 2.121229 1.075855 15 H 4.042864 5.000168 4.165387 3.378469 2.130179 16 H 2.921658 4.164901 4.023125 2.705739 2.127393 11 12 13 14 15 11 H 0.000000 12 H 1.801512 0.000000 13 C 2.705827 3.378517 0.000000 14 H 3.056362 2.437303 2.121303 0.000000 15 H 3.756839 4.251486 1.075991 2.437398 0.000000 16 H 2.556443 3.756881 1.074260 3.056421 1.801440 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 -0.976445 -1.206470 0.256858 2 6 0 -1.412509 -0.000392 -0.277543 3 6 0 -0.977375 1.205981 0.256630 4 1 0 -0.822363 -1.278344 1.317582 5 1 0 -1.300141 -2.126110 -0.198393 6 1 0 -1.804476 -0.000639 -1.279452 7 1 0 -1.301397 2.125396 -0.198891 8 1 0 -0.823143 1.278230 1.317278 9 6 0 0.976730 1.206468 -0.256669 10 6 0 1.412516 0.000354 0.277555 11 1 0 0.822652 1.278579 -1.317346 12 1 0 1.300047 2.126039 0.199015 13 6 0 0.977106 -1.205969 -0.256845 14 1 0 1.804398 0.000332 1.279499 15 1 0 1.301336 -2.125447 0.198341 16 1 0 0.822942 -1.277864 -1.317551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904785 4.0341498 2.4716934 ********************************************************************** 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 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03222 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65469 -0.63080 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47898 -0.33718 -0.28102 Alpha virt. eigenvalues -- 0.14408 0.20685 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34114 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38821 0.41868 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57305 0.57354 0.87999 0.88842 0.89374 Alpha virt. eigenvalues -- 0.93604 0.97946 0.98262 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12131 1.14700 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28946 1.29575 1.31541 1.33174 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40629 1.41956 1.43377 Alpha virt. eigenvalues -- 1.45967 1.48839 1.61268 1.62726 1.67687 Alpha virt. eigenvalues -- 1.77726 1.95857 2.00058 2.28250 2.30810 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373254 0.438308 -0.112830 0.397065 0.387628 -0.042385 2 C 0.438308 5.303743 0.438574 -0.049708 -0.044481 0.407695 3 C -0.112830 0.438574 5.373198 0.000556 0.003386 -0.042387 4 H 0.397065 -0.049708 0.000556 0.474419 -0.024081 0.002274 5 H 0.387628 -0.044481 0.003386 -0.024081 0.471792 -0.002379 6 H -0.042385 0.407695 -0.042387 0.002274 -0.002379 0.468748 7 H 0.003385 -0.044485 0.387633 -0.000042 -0.000062 -0.002380 8 H 0.000554 -0.049711 0.397084 0.001853 -0.000042 0.002274 9 C -0.018452 -0.055806 0.093123 0.000461 0.000187 0.000217 10 C -0.055861 -0.052677 -0.055802 -0.006389 0.001086 0.000010 11 H 0.000460 -0.006390 -0.021001 -0.000005 -0.000011 0.000397 12 H 0.000187 0.001085 -0.010549 -0.000011 0.000000 -0.000016 13 C 0.093522 -0.055854 -0.018447 -0.021026 -0.010570 0.000217 14 H 0.000216 0.000010 0.000218 0.000398 -0.000016 0.000004 15 H -0.010570 0.001085 0.000187 -0.000563 -0.000292 -0.000016 16 H -0.021033 -0.006389 0.000461 0.000960 -0.000563 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000554 -0.018452 -0.055861 0.000460 0.000187 2 C -0.044485 -0.049711 -0.055806 -0.052677 -0.006390 0.001085 3 C 0.387633 0.397084 0.093123 -0.055802 -0.021001 -0.010549 4 H -0.000042 0.001853 0.000461 -0.006389 -0.000005 -0.000011 5 H -0.000062 -0.000042 0.000187 0.001086 -0.000011 0.000000 6 H -0.002380 0.002274 0.000217 0.000010 0.000397 -0.000016 7 H 0.471784 -0.024088 -0.010539 0.001084 -0.000564 -0.000293 8 H -0.024088 0.474384 -0.021013 -0.006391 0.000959 -0.000564 9 C -0.010539 -0.021013 5.373220 0.438576 0.397087 0.387634 10 C 0.001084 -0.006391 0.438576 5.303763 -0.049716 -0.044492 11 H -0.000564 0.000959 0.397087 -0.049716 0.474364 -0.024078 12 H -0.000293 -0.000564 0.387634 -0.044492 -0.024078 0.471779 13 C 0.000187 0.000461 -0.112837 0.438301 0.000553 0.003386 14 H -0.000016 0.000397 -0.042385 0.407695 0.002274 -0.002380 15 H 0.000000 -0.000011 0.003386 -0.044475 -0.000042 -0.000062 16 H -0.000011 -0.000005 0.000557 -0.049711 0.001854 -0.000042 13 14 15 16 1 C 0.093522 0.000216 -0.010570 -0.021033 2 C -0.055854 0.000010 0.001085 -0.006389 3 C -0.018447 0.000218 0.000187 0.000461 4 H -0.021026 0.000398 -0.000563 0.000960 5 H -0.010570 -0.000016 -0.000292 -0.000563 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000397 -0.000011 -0.000005 9 C -0.112837 -0.042385 0.003386 0.000557 10 C 0.438301 0.407695 -0.044475 -0.049711 11 H 0.000553 0.002274 -0.000042 0.001854 12 H 0.003386 -0.002380 -0.000062 -0.000042 13 C 5.373238 -0.042386 0.387630 0.397062 14 H -0.042386 0.468754 -0.002379 0.002274 15 H 0.387630 -0.002379 0.471776 -0.024078 16 H 0.397062 0.002274 -0.024078 0.474422 Mulliken atomic charges: 1 1 C -0.433450 2 C -0.225000 3 C -0.433407 4 H 0.223839 5 H 0.218419 6 H 0.207328 7 H 0.218405 8 H 0.223859 9 C -0.433417 10 C -0.225002 11 H 0.223858 12 H 0.218416 13 C -0.433437 14 H 0.207322 15 H 0.218423 16 H 0.223843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008808 2 C -0.017671 3 C 0.008857 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008858 10 C -0.017680 11 H 0.000000 12 H 0.000000 13 C 0.008829 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6419 ZZ= -36.8771 XY= -0.0028 XZ= 2.0259 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3229 ZZ= 2.0877 XY= -0.0028 XZ= 2.0259 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0027 ZZZ= -0.0001 XYY= -0.0005 XXY= -0.0037 XXZ= -0.0005 XZZ= 0.0003 YZZ= 0.0016 YYZ= 0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6128 YYYY= -308.2526 ZZZZ= -86.4914 XXXY= -0.0197 XXXZ= 13.2397 YYYX= -0.0087 YYYZ= 0.0054 ZZZX= 2.6535 ZZZY= 0.0005 XXYY= -111.4835 XXZZ= -73.4575 YYZZ= -68.8251 XXYZ= 0.0009 YYXZ= 4.0254 ZZXY= 0.0007 N-N= 2.317605427432D+02 E-N=-1.001861594557D+03 KE= 2.312264503456D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 H,9,B10,1,A9,2,D8,0 H,9,B11,1,A10,2,D9,0 C,10,B12,9,A11,1,D10,0 H,10,B13,9,A12,1,D11,0 H,13,B14,10,A13,9,D12,0 H,13,B15,10,A14,9,D13,0 Variables: B1=1.38937486 B2=1.3892507 B3=1.07426343 B4=1.07599736 B5=1.07585307 B6=1.07601767 B7=1.07423542 B8=3.14656456 B9=1.38924986 B10=1.07423314 B11=1.07600776 B12=1.38938156 B13=1.0758547 B14=1.0759913 B15=1.07425951 A1=120.50431424 A2=118.87380037 A3=118.9976665 A4=118.18670185 A5=119.00506428 A6=118.88242635 A7=57.74878261 A8=57.73722212 A9=97.09924456 A10=140.60246006 A11=120.50270656 A12=118.19031081 A13=118.99958632 A14=118.8722815 D1=35.8436616 D2=-177.77311753 D3=159.67966966 D4=177.75119741 D5=-35.83321996 D6=-43.71132396 D7=-179.99389587 D8=-60.19671457 D9=82.25919761 D10=43.71370225 D11=-115.96111971 D12=-177.77877541 D13=35.83376741 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|16-Dec-2008|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||chair_ts_guess_opt1||0,1|C ,0.0768532622,0.0353399396,-0.0391631198|C,0.0097393597,-0.0677240857, 1.3447574141|C,1.1600632939,0.0385728378,2.1164265885|H,0.9315311675,- 0.3696059175,-0.5486593885|H,-0.8334508859,-0.014432945,-0.6106868188| H,-0.939597419,0.1022309737,1.821553782|H,1.0756088816,-0.0083564559,3 .1880977652|H,2.0794992671,-0.3659706504,1.735685487|C,1.648453728,1.9 832277846,1.8678432951|C,1.7152895943,2.0861421879,0.4840236696|H,0.79 39198674,2.3881544327,2.3775325479|H,2.5588891222,2.0324549893,2.43922 47586|C,0.5646885253,1.9797222618,-0.287450953|H,2.6644935426,1.916094 9769,0.0069920675|H,0.6489510269,2.0269997705,-1.3590954544|H,-0.35460 22281,2.3843547514,0.0936140779||Version=IA32W-G03RevE.01|State=1-A|HF =-231.6193225|RMSD=2.870e-009|RMSF=2.280e-005|Thermal=0.|Dipole=-0.000 0011,-0.0000424,0.0000425|PG=C01 [X(C6H10)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 16 02:30:56 2008. 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; ------------------- chair_ts_guess_opt1 ------------------- Redundant internal coordinates taken from checkpoint file: chair_ts_guess_opt1.chk Charge = 0 Multiplicity = 1 C,0,0.0768532622,0.0353399396,-0.0391631198 C,0,0.0097393597,-0.0677240857,1.3447574141 C,0,1.1600632939,0.0385728378,2.1164265885 H,0,0.9315311675,-0.3696059175,-0.5486593885 H,0,-0.8334508859,-0.014432945,-0.6106868188 H,0,-0.939597419,0.1022309737,1.821553782 H,0,1.0756088816,-0.0083564559,3.1880977652 H,0,2.0794992671,-0.3659706504,1.735685487 C,0,1.648453728,1.9832277846,1.8678432951 C,0,1.7152895943,2.0861421879,0.4840236696 H,0,0.7939198674,2.3881544327,2.3775325479 H,0,2.5588891222,2.0324549893,2.4392247586 C,0,0.5646885253,1.9797222618,-0.287450953 H,0,2.6644935426,1.9160949769,0.0069920675 H,0,0.6489510269,2.0269997705,-1.3590954544 H,0,-0.3546022281,2.3843547514,0.0936140779 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6766 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.02 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4569 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.392 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.7772 calculate D2E/DX2 analytically ! ! R12 R(2,16) 2.7768 calculate D2E/DX2 analytically ! ! R13 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R14 R(3,8) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.0204 calculate D2E/DX2 analytically ! ! R16 R(3,10) 2.6769 calculate D2E/DX2 analytically ! ! R17 R(3,11) 2.3922 calculate D2E/DX2 analytically ! ! R18 R(3,12) 2.4569 calculate D2E/DX2 analytically ! ! R19 R(4,10) 2.7769 calculate D2E/DX2 analytically ! ! R20 R(4,13) 2.3921 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.4568 calculate D2E/DX2 analytically ! ! R22 R(7,9) 2.4572 calculate D2E/DX2 analytically ! ! R23 R(8,9) 2.3921 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.7771 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R27 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R28 R(10,13) 1.3894 calculate D2E/DX2 analytically ! ! R29 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R31 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8738 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.9977 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 113.8115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5043 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.1867 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.1896 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.0051 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.8824 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 113.8129 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.8789 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.0026 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 113.8209 calculate D2E/DX2 analytically ! ! A13 A(9,10,13) 120.5027 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 118.1903 calculate D2E/DX2 analytically ! ! A15 A(13,10,14) 118.1863 calculate D2E/DX2 analytically ! ! A16 A(10,13,15) 118.9996 calculate D2E/DX2 analytically ! ! A17 A(10,13,16) 118.8723 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8131 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 35.8437 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -164.4767 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -177.7731 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -18.0934 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 177.7512 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -35.8332 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 18.0721 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 164.4877 calculate D2E/DX2 analytically ! ! D9 D(11,9,10,13) -35.8429 calculate D2E/DX2 analytically ! ! D10 D(11,9,10,14) 164.4823 calculate D2E/DX2 analytically ! ! D11 D(12,9,10,13) 177.7353 calculate D2E/DX2 analytically ! ! D12 D(12,9,10,14) 18.0604 calculate D2E/DX2 analytically ! ! D13 D(9,10,13,15) -177.7788 calculate D2E/DX2 analytically ! ! D14 D(9,10,13,16) 35.8338 calculate D2E/DX2 analytically ! ! D15 D(14,10,13,15) -18.1032 calculate D2E/DX2 analytically ! ! D16 D(14,10,13,16) -164.4906 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 0.076853 0.035340 -0.039163 2 6 0 0.009739 -0.067724 1.344757 3 6 0 1.160063 0.038573 2.116427 4 1 0 0.931531 -0.369606 -0.548659 5 1 0 -0.833451 -0.014433 -0.610687 6 1 0 -0.939597 0.102231 1.821554 7 1 0 1.075609 -0.008356 3.188098 8 1 0 2.079499 -0.365971 1.735685 9 6 0 1.648454 1.983228 1.867843 10 6 0 1.715290 2.086142 0.484024 11 1 0 0.793920 2.388154 2.377533 12 1 0 2.558889 2.032455 2.439225 13 6 0 0.564689 1.979722 -0.287451 14 1 0 2.664494 1.916095 0.006992 15 1 0 0.648951 2.027000 -1.359095 16 1 0 -0.354602 2.384355 0.093614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389375 0.000000 3 C 2.412451 1.389251 0.000000 4 H 1.074263 2.127407 2.705831 0.000000 5 H 1.075997 2.130158 3.378469 1.801432 0.000000 6 H 2.121300 1.075853 2.121221 3.056413 2.437349 7 H 3.378555 2.130142 1.076018 3.756942 4.251507 8 H 2.705869 2.127365 1.074235 2.556575 3.756903 9 C 3.146565 2.676828 2.020396 3.448085 4.036534 10 C 2.676563 2.879046 2.676856 2.776943 3.479495 11 H 3.448237 2.777211 2.392231 4.023280 4.165359 12 H 4.036258 3.479479 2.456925 4.164810 4.999968 13 C 2.019964 2.676585 3.146611 2.392101 2.456813 14 H 3.199258 3.573916 3.199705 2.921701 4.042781 15 H 2.456873 3.479552 4.036624 2.545658 2.631554 16 H 2.391998 2.776832 3.447996 3.106598 2.545490 6 7 8 9 10 6 H 0.000000 7 H 2.437361 0.000000 8 H 3.056392 1.801440 0.000000 9 C 3.199734 2.457159 2.392070 0.000000 10 C 3.573978 3.479674 2.777078 1.389250 0.000000 11 H 2.922266 2.545512 3.106427 1.074233 2.127324 12 H 4.043104 2.631700 2.545040 1.076008 2.130107 13 C 3.199336 4.036451 3.448189 2.412437 1.389382 14 H 4.424049 4.043204 2.922058 2.121229 1.075855 15 H 4.042864 5.000168 4.165387 3.378469 2.130179 16 H 2.921658 4.164901 4.023125 2.705739 2.127393 11 12 13 14 15 11 H 0.000000 12 H 1.801512 0.000000 13 C 2.705827 3.378517 0.000000 14 H 3.056362 2.437303 2.121303 0.000000 15 H 3.756839 4.251486 1.075991 2.437398 0.000000 16 H 2.556443 3.756881 1.074260 3.056421 1.801440 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 -0.976445 -1.206470 0.256858 2 6 0 -1.412509 -0.000392 -0.277543 3 6 0 -0.977375 1.205981 0.256630 4 1 0 -0.822363 -1.278344 1.317582 5 1 0 -1.300141 -2.126110 -0.198393 6 1 0 -1.804476 -0.000639 -1.279452 7 1 0 -1.301397 2.125396 -0.198891 8 1 0 -0.823143 1.278230 1.317278 9 6 0 0.976730 1.206468 -0.256669 10 6 0 1.412516 0.000354 0.277555 11 1 0 0.822652 1.278579 -1.317346 12 1 0 1.300047 2.126039 0.199015 13 6 0 0.977106 -1.205969 -0.256845 14 1 0 1.804398 0.000332 1.279499 15 1 0 1.301336 -2.125447 0.198341 16 1 0 0.822942 -1.277864 -1.317551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904785 4.0341498 2.4716934 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 231.7605427432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chair_ts_guess_opt1.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) = -231.619322466 A.U. after 1 cycles Convg = 0.3050D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03222 -0.95525 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65469 -0.63080 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47898 -0.33718 -0.28102 Alpha virt. eigenvalues -- 0.14408 0.20685 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34114 0.37754 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38821 0.41868 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57305 0.57354 0.87999 0.88842 0.89374 Alpha virt. eigenvalues -- 0.93604 0.97946 0.98262 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12131 1.14700 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28946 1.29575 1.31541 1.33174 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40629 1.41956 1.43377 Alpha virt. eigenvalues -- 1.45967 1.48839 1.61268 1.62726 1.67687 Alpha virt. eigenvalues -- 1.77726 1.95857 2.00058 2.28250 2.30810 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373254 0.438308 -0.112830 0.397065 0.387628 -0.042385 2 C 0.438308 5.303743 0.438574 -0.049708 -0.044481 0.407695 3 C -0.112830 0.438574 5.373198 0.000556 0.003386 -0.042387 4 H 0.397065 -0.049708 0.000556 0.474419 -0.024081 0.002274 5 H 0.387628 -0.044481 0.003386 -0.024081 0.471792 -0.002379 6 H -0.042385 0.407695 -0.042387 0.002274 -0.002379 0.468748 7 H 0.003385 -0.044485 0.387633 -0.000042 -0.000062 -0.002380 8 H 0.000554 -0.049711 0.397084 0.001853 -0.000042 0.002274 9 C -0.018452 -0.055806 0.093123 0.000461 0.000187 0.000217 10 C -0.055861 -0.052677 -0.055802 -0.006389 0.001086 0.000010 11 H 0.000460 -0.006390 -0.021001 -0.000005 -0.000011 0.000397 12 H 0.000187 0.001085 -0.010549 -0.000011 0.000000 -0.000016 13 C 0.093522 -0.055854 -0.018447 -0.021026 -0.010570 0.000217 14 H 0.000216 0.000010 0.000218 0.000398 -0.000016 0.000004 15 H -0.010570 0.001085 0.000187 -0.000563 -0.000292 -0.000016 16 H -0.021033 -0.006389 0.000461 0.000960 -0.000563 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000554 -0.018452 -0.055861 0.000460 0.000187 2 C -0.044485 -0.049711 -0.055806 -0.052677 -0.006390 0.001085 3 C 0.387633 0.397084 0.093123 -0.055802 -0.021001 -0.010549 4 H -0.000042 0.001853 0.000461 -0.006389 -0.000005 -0.000011 5 H -0.000062 -0.000042 0.000187 0.001086 -0.000011 0.000000 6 H -0.002380 0.002274 0.000217 0.000010 0.000397 -0.000016 7 H 0.471784 -0.024088 -0.010539 0.001084 -0.000564 -0.000293 8 H -0.024088 0.474384 -0.021013 -0.006391 0.000959 -0.000564 9 C -0.010539 -0.021013 5.373220 0.438576 0.397087 0.387634 10 C 0.001084 -0.006391 0.438576 5.303763 -0.049716 -0.044492 11 H -0.000564 0.000959 0.397087 -0.049716 0.474364 -0.024078 12 H -0.000293 -0.000564 0.387634 -0.044492 -0.024078 0.471779 13 C 0.000187 0.000461 -0.112837 0.438301 0.000553 0.003386 14 H -0.000016 0.000397 -0.042385 0.407695 0.002274 -0.002380 15 H 0.000000 -0.000011 0.003386 -0.044475 -0.000042 -0.000062 16 H -0.000011 -0.000005 0.000557 -0.049711 0.001854 -0.000042 13 14 15 16 1 C 0.093522 0.000216 -0.010570 -0.021033 2 C -0.055854 0.000010 0.001085 -0.006389 3 C -0.018447 0.000218 0.000187 0.000461 4 H -0.021026 0.000398 -0.000563 0.000960 5 H -0.010570 -0.000016 -0.000292 -0.000563 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000397 -0.000011 -0.000005 9 C -0.112837 -0.042385 0.003386 0.000557 10 C 0.438301 0.407695 -0.044475 -0.049711 11 H 0.000553 0.002274 -0.000042 0.001854 12 H 0.003386 -0.002380 -0.000062 -0.000042 13 C 5.373238 -0.042386 0.387630 0.397062 14 H -0.042386 0.468754 -0.002379 0.002274 15 H 0.387630 -0.002379 0.471776 -0.024078 16 H 0.397062 0.002274 -0.024078 0.474422 Mulliken atomic charges: 1 1 C -0.433450 2 C -0.225000 3 C -0.433407 4 H 0.223839 5 H 0.218419 6 H 0.207328 7 H 0.218405 8 H 0.223859 9 C -0.433417 10 C -0.225002 11 H 0.223858 12 H 0.218416 13 C -0.433437 14 H 0.207322 15 H 0.218423 16 H 0.223843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008808 2 C -0.017671 3 C 0.008857 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008858 10 C -0.017680 11 H 0.000000 12 H 0.000000 13 C 0.008829 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084258 2 C -0.212552 3 C 0.084257 4 H -0.009755 5 H 0.017986 6 H 0.027452 7 H 0.018046 8 H -0.009711 9 C 0.084222 10 C -0.212583 11 H -0.009700 12 H 0.018057 13 C 0.084333 14 H 0.027454 15 H 0.017989 16 H -0.009753 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092489 2 C -0.185100 3 C 0.092593 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092579 10 C -0.185129 11 H 0.000000 12 H 0.000000 13 C 0.092568 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6419 ZZ= -36.8771 XY= -0.0028 XZ= 2.0259 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3229 ZZ= 2.0877 XY= -0.0028 XZ= 2.0259 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0027 ZZZ= -0.0001 XYY= -0.0005 XXY= -0.0037 XXZ= -0.0005 XZZ= 0.0003 YZZ= 0.0016 YYZ= 0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6128 YYYY= -308.2526 ZZZZ= -86.4914 XXXY= -0.0197 XXXZ= 13.2397 YYYX= -0.0087 YYYZ= 0.0054 ZZZX= 2.6535 ZZZY= 0.0005 XXYY= -111.4835 XXZZ= -73.4575 YYZZ= -68.8251 XXYZ= 0.0009 YYXZ= 4.0254 ZZXY= 0.0007 N-N= 2.317605427432D+02 E-N=-1.001861594539D+03 KE= 2.312264503373D+02 Exact polarizability: 64.167 -0.003 70.938 5.809 0.002 49.761 Approx polarizability: 63.879 -0.002 69.185 7.403 0.002 45.875 Full mass-weighted force constant matrix: Low frequencies --- -817.9450 0.0008 0.0009 0.0009 1.9557 3.1313 Low frequencies --- 4.8329 209.5903 396.0997 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0539730 2.5569440 0.4526762 Diagonal vibrational hyperpolarizability: -0.0031887 -0.0566953 -0.0019660 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 -- -817.9450 209.5902 396.0997 Red. masses -- 9.8841 2.2188 6.7664 Frc consts -- 3.8961 0.0574 0.6255 IR Inten -- 5.8766 1.5749 0.0000 Raman Activ -- 0.0005 0.0000 16.8708 Depolar (P) -- 0.2814 0.5848 0.3850 Depolar (U) -- 0.4393 0.7380 0.5560 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 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 4 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 5 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 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 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2687 422.0208 497.0330 Red. masses -- 4.3760 1.9982 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0008 6.3571 0.0000 Raman Activ -- 17.2063 0.0015 3.8814 Depolar (P) -- 0.7500 0.7500 0.5419 Depolar (U) -- 0.8571 0.8571 0.7029 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 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 5 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 6 1 0.01 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.26 -0.23 0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.01 -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 0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1273 574.8731 876.2160 Red. masses -- 1.5773 2.6373 1.6034 Frc consts -- 0.2592 0.5135 0.7253 IR Inten -- 1.2934 0.0000 171.9680 Raman Activ -- 0.0000 36.2409 0.0043 Depolar (P) -- 0.7192 0.7495 0.7225 Depolar (U) -- 0.8367 0.8568 0.8389 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 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 5 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.34 0.00 0.18 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.15 -0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 11 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.32 0.00 0.17 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.35 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6593 905.3883 909.7023 Red. masses -- 1.3915 1.1817 1.1448 Frc consts -- 0.6301 0.5707 0.5582 IR Inten -- 0.0754 30.2082 0.0006 Raman Activ -- 9.7468 0.0001 0.7396 Depolar (P) -- 0.7220 0.6452 0.7500 Depolar (U) -- 0.8385 0.7843 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 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 6 0.01 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 4 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 5 1 0.30 0.02 -0.15 -0.42 0.02 0.17 0.21 0.11 -0.26 6 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 0.30 -0.02 -0.15 0.42 0.02 -0.17 -0.21 0.11 0.25 8 1 -0.13 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 13 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 16 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1885 1087.0977 1097.1120 Red. masses -- 1.2974 1.9480 1.2735 Frc consts -- 0.7940 1.3564 0.9031 IR Inten -- 3.4782 0.0000 38.3376 Raman Activ -- 0.0001 36.5223 0.0000 Depolar (P) -- 0.2926 0.1281 0.5791 Depolar (U) -- 0.4527 0.2271 0.7334 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 -0.06 -0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 5 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 6 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 7 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 9 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 10 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 12 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 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 -0.16 15 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4938 1135.2964 1137.4217 Red. masses -- 1.0523 1.7028 1.0262 Frc consts -- 0.7605 1.2931 0.7822 IR Inten -- 0.0001 4.3149 2.7788 Raman Activ -- 3.5616 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.7446 Depolar (U) -- 0.8571 0.8571 0.8536 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 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 4 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 5 1 0.26 -0.16 0.10 -0.31 0.27 -0.09 -0.24 0.12 -0.06 6 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 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 -- 1165.0013 1222.0236 1247.5069 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0052 1.0303 1.1306 IR Inten -- 0.0000 0.0000 0.0003 Raman Activ -- 21.0030 12.6667 7.7108 Depolar (P) -- 0.6655 0.0869 0.7500 Depolar (U) -- 0.7992 0.1599 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 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 4 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 5 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 6 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 1 0.40 -0.20 0.00 0.03 -0.02 0.01 0.34 -0.06 -0.09 13 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.07 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 1367.8195 1391.4770 Red. masses -- 1.3421 1.4595 1.8712 Frc consts -- 1.2699 1.6089 2.1346 IR Inten -- 6.2047 2.9451 0.0000 Raman Activ -- 0.0002 0.0001 23.8897 Depolar (P) -- 0.7447 0.5157 0.2112 Depolar (U) -- 0.8537 0.6805 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 -0.40 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 5 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 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 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8515 1414.3587 1575.2140 Red. masses -- 1.3660 1.9610 1.4008 Frc consts -- 1.6042 2.3112 2.0479 IR Inten -- 0.0006 1.1696 4.9018 Raman Activ -- 26.0903 0.0130 0.0000 Depolar (P) -- 0.7500 0.7500 0.1798 Depolar (U) -- 0.8571 0.8571 0.3048 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 4 1 0.08 -0.20 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 5 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 6 1 0.00 0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.08 0.20 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9693 1677.6840 1679.4437 Red. masses -- 1.2443 1.4316 1.2230 Frc consts -- 1.8908 2.3741 2.0324 IR Inten -- 0.0000 0.1999 11.5191 Raman Activ -- 18.2903 0.0029 0.0036 Depolar (P) -- 0.7500 0.7463 0.7465 Depolar (U) -- 0.8571 0.8548 0.8549 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 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 4 1 0.08 0.26 0.02 0.11 0.35 0.03 0.07 0.32 0.04 5 1 -0.07 0.19 -0.29 0.01 0.08 -0.30 -0.07 0.15 -0.31 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.11 0.33 -0.03 0.07 -0.32 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 11 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 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 0.02 -0.11 0.34 -0.03 0.08 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6994 1731.8771 3299.1072 Red. masses -- 1.2185 2.5148 1.0604 Frc consts -- 2.0279 4.4441 6.8002 IR Inten -- 0.0023 0.0000 18.9952 Raman Activ -- 18.7637 3.3101 0.0222 Depolar (P) -- 0.7470 0.7500 0.6538 Depolar (U) -- 0.8552 0.8571 0.7907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 0.03 0.01 4 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 5 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.16 6 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 8 1 -0.08 0.33 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 9 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 13 6 0.01 0.05 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 15 1 -0.06 -0.15 -0.32 0.03 0.02 0.22 0.11 -0.31 0.16 16 1 0.07 -0.31 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 34 35 36 A A A Frequencies -- 3299.5903 3303.9184 3305.9621 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7922 6.8390 6.8070 IR Inten -- 0.0095 0.0005 42.1957 Raman Activ -- 48.7231 149.3333 0.0041 Depolar (P) -- 0.7500 0.2680 0.1461 Depolar (U) -- 0.8571 0.4227 0.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 -0.05 0.01 -0.33 0.04 -0.01 0.23 0.06 -0.02 0.33 5 1 0.11 0.33 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 6 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 7 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.05 -0.02 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 0.06 -0.02 0.33 12 1 -0.11 -0.31 -0.16 0.10 0.30 0.15 -0.11 -0.31 -0.16 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 -0.33 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.33 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8391 3319.4148 3372.3825 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0349 7.4688 IR Inten -- 26.5640 0.0004 6.2345 Raman Activ -- 0.0007 319.8954 0.0108 Depolar (P) -- 0.3202 0.1416 0.4656 Depolar (U) -- 0.4851 0.2481 0.6354 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 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 5 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 12 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0146 3378.3819 3382.9031 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4933 7.4883 7.4990 IR Inten -- 0.0020 0.0046 43.3138 Raman Activ -- 124.7436 93.2312 0.0144 Depolar (P) -- 0.6438 0.7499 0.7025 Depolar (U) -- 0.7833 0.8571 0.8253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 5 1 0.09 0.28 0.13 0.10 0.28 0.14 -0.09 -0.26 -0.13 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.36 -0.05 -0.03 -0.36 -0.06 -0.03 -0.36 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.37 12 1 -0.09 -0.28 -0.13 -0.10 -0.28 -0.14 -0.09 -0.27 -0.13 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.10 0.29 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 393.14882 447.36594 730.16386 X 0.99990 -0.00017 0.01383 Y 0.00017 1.00000 0.00001 Z -0.01383 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19361 0.11862 Rotational constants (GHZ): 4.59048 4.03415 2.47169 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.0 (Joules/Mol) 95.77174 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.55 569.90 603.23 607.19 715.12 (Kelvin) 759.86 827.11 1260.68 1261.32 1302.65 1308.86 1466.38 1564.09 1578.50 1593.43 1633.44 1636.49 1676.17 1758.22 1794.88 1823.33 1967.98 2002.02 2031.34 2034.94 2266.38 2310.63 2413.81 2416.34 2418.15 2491.78 4746.67 4747.37 4753.60 4756.54 4772.19 4775.89 4852.10 4860.20 4860.73 4867.24 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.886 7.778 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 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813833D-57 -57.089465 -131.453350 Total V=0 0.129309D+14 13.111628 30.190640 Vib (Bot) 0.217056D-69 -69.663428 -160.405972 Vib (Bot) 1 0.947797D+00 -0.023285 -0.053615 Vib (Bot) 2 0.451259D+00 -0.345574 -0.795713 Vib (Bot) 3 0.419033D+00 -0.377752 -0.869805 Vib (Bot) 4 0.415425D+00 -0.381508 -0.878454 Vib (Bot) 5 0.331538D+00 -0.479466 -1.104012 Vib (Bot) 6 0.303351D+00 -0.518055 -1.192866 Vib (Bot) 7 0.266431D+00 -0.574416 -1.322641 Vib (V=0) 0.344877D+01 0.537665 1.238018 Vib (V=0) 1 0.157160D+01 0.196341 0.452092 Vib (V=0) 2 0.117352D+01 0.069492 0.160011 Vib (V=0) 3 0.115237D+01 0.061593 0.141822 Vib (V=0) 4 0.115006D+01 0.060720 0.139814 Vib (V=0) 5 0.109993D+01 0.041366 0.095248 Vib (V=0) 6 0.108483D+01 0.035360 0.081420 Vib (V=0) 7 0.106656D+01 0.027984 0.064434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108166 11.761988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018925 0.000025340 -0.000006367 2 6 0.000032115 0.000022235 0.000014040 3 6 -0.000045659 -0.000081116 0.000001776 4 1 -0.000003744 0.000006439 0.000013456 5 1 -0.000001385 -0.000001437 -0.000002467 6 1 0.000002003 0.000002322 -0.000000070 7 1 -0.000001300 0.000007549 -0.000015801 8 1 -0.000002315 0.000003372 -0.000016598 9 6 0.000036298 0.000073446 -0.000040402 10 6 -0.000012269 -0.000030684 0.000026827 11 1 -0.000008842 -0.000013057 0.000000996 12 1 -0.000012410 0.000014079 -0.000000061 13 6 -0.000009997 -0.000028612 0.000027790 14 1 -0.000002144 -0.000000524 0.000001551 15 1 -0.000001401 -0.000003091 -0.000005702 16 1 0.000012124 0.000003739 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081116 RMS 0.000022799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040573 RMS 0.000011509 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 --- -0.04849 0.00905 0.01079 0.01356 0.01402 Eigenvalues --- 0.01686 0.02146 0.02460 0.02622 0.03274 Eigenvalues --- 0.03313 0.03570 0.04144 0.04699 0.04981 Eigenvalues --- 0.06338 0.08507 0.11860 0.12430 0.12485 Eigenvalues --- 0.12581 0.12835 0.13406 0.13817 0.15953 Eigenvalues --- 0.16601 0.19615 0.22712 0.32715 0.35554 Eigenvalues --- 0.35903 0.36348 0.36757 0.37529 0.38667 Eigenvalues --- 0.39099 0.39294 0.39767 0.40596 0.48468 Eigenvalues --- 0.50257 0.512841000.000001000.000001000.00000 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 -0.13622 -0.01129 -0.01630 0.13810 0.39447 R6 R7 R8 R9 R10 1 0.21385 0.08948 0.14077 -0.00025 -0.13194 R11 R12 R13 R14 R15 1 0.05066 -0.02087 0.01564 0.01125 -0.37310 R16 R17 R18 R19 R20 1 -0.12551 -0.08951 -0.19825 -0.05669 0.09497 R21 R22 R23 R24 R25 1 0.20391 -0.19170 -0.09410 0.05015 0.14098 R26 R27 R28 R29 R30 1 0.01098 0.01599 -0.14055 0.00017 -0.01771 R31 A1 A2 A3 A4 1 -0.01212 0.06641 0.06423 0.01650 -0.00695 A5 A6 A7 A8 A9 1 0.02289 -0.01834 -0.06229 -0.06818 -0.01755 A10 A11 A12 A13 A14 1 -0.06712 -0.06490 -0.01703 0.00302 -0.02224 A15 A16 A17 A18 D1 1 0.02005 0.06966 0.06614 0.02205 -0.10233 D2 D3 D4 D5 D6 1 -0.11346 0.17235 0.16121 0.15987 -0.11713 D7 D8 D9 D10 D11 1 0.16282 -0.11417 -0.10791 -0.11447 0.17084 D12 D13 D14 D15 D16 1 0.16427 0.17499 -0.12116 0.17317 -0.12299 Angle between quadratic step and forces= 83.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026874 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62554 -0.00001 0.00000 -0.00020 -0.00020 2.62534 R2 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R3 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03333 R4 5.05797 -0.00001 0.00000 0.00037 0.00037 5.05834 R5 3.81718 -0.00001 0.00000 0.00089 0.00089 3.81806 R6 4.64282 -0.00001 0.00000 0.00049 0.00049 4.64331 R7 4.52022 0.00001 0.00000 0.00048 0.00048 4.52070 R8 2.62530 -0.00004 0.00000 0.00003 0.00003 2.62534 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 5.05847 0.00000 0.00000 -0.00013 -0.00013 5.05834 R11 5.24817 -0.00002 0.00000 -0.00064 -0.00064 5.24753 R12 5.24745 -0.00001 0.00000 0.00008 0.00008 5.24753 R13 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 3.81800 0.00003 0.00000 0.00007 0.00007 3.81806 R16 5.05852 0.00000 0.00000 -0.00018 -0.00018 5.05834 R17 4.52066 0.00001 0.00000 0.00004 0.00004 4.52070 R18 4.64291 0.00002 0.00000 0.00039 0.00039 4.64331 R19 5.24766 -0.00001 0.00000 -0.00013 -0.00013 5.24753 R20 4.52042 0.00000 0.00000 0.00028 0.00028 4.52070 R21 4.64270 -0.00001 0.00000 0.00061 0.00061 4.64331 R22 4.64336 0.00000 0.00000 -0.00005 -0.00005 4.64331 R23 4.52036 0.00002 0.00000 0.00034 0.00034 4.52070 R24 5.24792 -0.00002 0.00000 -0.00039 -0.00039 5.24753 R25 2.62530 -0.00003 0.00000 0.00004 0.00004 2.62534 R26 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R27 2.03336 -0.00002 0.00000 -0.00003 -0.00003 2.03333 R28 2.62555 -0.00001 0.00000 -0.00021 -0.00021 2.62534 R29 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R30 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R31 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 A1 2.07474 -0.00001 0.00000 0.00001 0.00001 2.07474 A2 2.07690 0.00000 0.00000 0.00017 0.00017 2.07707 A3 1.98639 0.00000 0.00000 0.00013 0.00013 1.98651 A4 2.10320 -0.00001 0.00000 -0.00005 -0.00005 2.10314 A5 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A6 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A7 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A8 2.07489 -0.00001 0.00000 -0.00015 -0.00015 2.07474 A9 1.98641 0.00001 0.00000 0.00010 0.00010 1.98651 A10 2.07483 0.00000 0.00000 -0.00008 -0.00008 2.07474 A11 2.07699 0.00001 0.00000 0.00009 0.00009 2.07707 A12 1.98655 -0.00001 0.00000 -0.00004 -0.00004 1.98651 A13 2.10317 -0.00001 0.00000 -0.00003 -0.00003 2.10314 A14 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A15 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A16 2.07693 0.00000 0.00000 0.00014 0.00014 2.07707 A17 2.07471 -0.00001 0.00000 0.00003 0.00003 2.07474 A18 1.98641 0.00000 0.00000 0.00010 0.00010 1.98651 D1 0.62559 0.00000 0.00000 -0.00056 -0.00056 0.62503 D2 -2.87066 0.00000 0.00000 -0.00038 -0.00038 -2.87103 D3 -3.10273 -0.00001 0.00000 0.00004 0.00004 -3.10268 D4 -0.31579 -0.00001 0.00000 0.00023 0.00023 -0.31556 D5 3.10234 -0.00001 0.00000 0.00034 0.00034 3.10268 D6 -0.62541 0.00001 0.00000 0.00038 0.00038 -0.62503 D7 0.31542 -0.00001 0.00000 0.00015 0.00015 0.31556 D8 2.87085 0.00001 0.00000 0.00018 0.00018 2.87103 D9 -0.62558 0.00001 0.00000 0.00055 0.00055 -0.62503 D10 2.87076 0.00001 0.00000 0.00028 0.00028 2.87103 D11 3.10207 0.00000 0.00000 0.00062 0.00062 3.10268 D12 0.31521 0.00000 0.00000 0.00035 0.00035 0.31556 D13 -3.10282 -0.00001 0.00000 0.00014 0.00014 -3.10268 D14 0.62542 0.00001 0.00000 -0.00039 -0.00039 0.62503 D15 -0.31596 0.00000 0.00000 0.00040 0.00040 -0.31556 D16 -2.87090 0.00001 0.00000 -0.00013 -0.00013 -2.87103 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-1.149064D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,5) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6766 -DE/DX = 0.0 ! ! R5 R(1,13) 2.02 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4569 -DE/DX = 0.0 ! ! R7 R(1,16) 2.392 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,11) 2.7772 -DE/DX = 0.0 ! ! R12 R(2,16) 2.7768 -DE/DX = 0.0 ! ! R13 R(3,7) 1.076 -DE/DX = 0.0 ! ! R14 R(3,8) 1.0742 -DE/DX = 0.0 ! ! R15 R(3,9) 2.0204 -DE/DX = 0.0 ! ! R16 R(3,10) 2.6769 -DE/DX = 0.0 ! ! R17 R(3,11) 2.3922 -DE/DX = 0.0 ! ! R18 R(3,12) 2.4569 -DE/DX = 0.0 ! ! R19 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R20 R(4,13) 2.3921 -DE/DX = 0.0 ! ! R21 R(5,13) 2.4568 -DE/DX = 0.0 ! ! R22 R(7,9) 2.4572 -DE/DX = 0.0 ! ! R23 R(8,9) 2.3921 -DE/DX = 0.0 ! ! R24 R(8,10) 2.7771 -DE/DX = 0.0 ! ! R25 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R26 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R27 R(9,12) 1.076 -DE/DX = 0.0 ! ! R28 R(10,13) 1.3894 -DE/DX = 0.0 ! ! R29 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R30 R(13,15) 1.076 -DE/DX = 0.0 ! ! R31 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8738 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9977 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.8115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5043 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1867 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1896 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0051 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.8824 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.8129 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.8789 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0026 -DE/DX = 0.0 ! ! A12 A(11,9,12) 113.8209 -DE/DX = 0.0 ! ! A13 A(9,10,13) 120.5027 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1903 -DE/DX = 0.0 ! ! A15 A(13,10,14) 118.1863 -DE/DX = 0.0 ! ! A16 A(10,13,15) 118.9996 -DE/DX = 0.0 ! ! A17 A(10,13,16) 118.8723 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8131 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 35.8437 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.4767 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.7731 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -18.0934 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.7512 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -35.8332 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 18.0721 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.4877 -DE/DX = 0.0 ! ! D9 D(11,9,10,13) -35.8429 -DE/DX = 0.0 ! ! D10 D(11,9,10,14) 164.4823 -DE/DX = 0.0 ! ! D11 D(12,9,10,13) 177.7353 -DE/DX = 0.0 ! ! D12 D(12,9,10,14) 18.0604 -DE/DX = 0.0 ! ! D13 D(9,10,13,15) -177.7788 -DE/DX = 0.0 ! ! D14 D(9,10,13,16) 35.8338 -DE/DX = 0.0 ! ! D15 D(14,10,13,15) -18.1032 -DE/DX = 0.0 ! ! D16 D(14,10,13,16) -164.4906 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|16-Dec-2008|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||chair_ts_guess_opt1||0 ,1|C,0.0768532622,0.0353399396,-0.0391631198|C,0.0097393597,-0.0677240 857,1.3447574141|C,1.1600632939,0.0385728378,2.1164265885|H,0.93153116 75,-0.3696059175,-0.5486593885|H,-0.8334508859,-0.014432945,-0.6106868 188|H,-0.939597419,0.1022309737,1.821553782|H,1.0756088816,-0.00835645 59,3.1880977652|H,2.0794992671,-0.3659706504,1.735685487|C,1.648453728 ,1.9832277846,1.8678432951|C,1.7152895943,2.0861421879,0.4840236696|H, 0.7939198674,2.3881544327,2.3775325479|H,2.5588891222,2.0324549893,2.4 392247586|C,0.5646885253,1.9797222618,-0.287450953|H,2.6644935426,1.91 60949769,0.0069920675|H,0.6489510269,2.0269997705,-1.3590954544|H,-0.3 546022281,2.3843547514,0.0936140779||Version=IA32W-G03RevE.01|State=1- A|HF=-231.6193225|RMSD=3.050e-010|RMSF=2.280e-005|ZeroPoint=0.152622|T hermal=0.157981|Dipole=-0.0000011,-0.0000425,0.0000426|DipoleDeriv=0.1 193387,-0.0311921,-0.0799462,0.1477086,0.148045,0.1034005,0.080981,0.0 777932,-0.0146102,-0.003827,-0.0456675,0.0140838,-0.3686257,-0.6507459 ,0.1861519,0.0146167,0.02383,0.0169178,0.0327154,-0.081138,0.016876,0. 0048193,0.1472538,-0.1800875,-0.1444341,-0.0218049,0.0728025,-0.045391 4,0.068546,0.0634737,0.014905,0.008134,-0.0369785,0.0045437,-0.0482722 ,0.007992,-0.047712,-0.0140853,-0.1006716,-0.0129963,0.0862499,-0.0964 946,-0.0687385,-0.0387018,0.0154212,-0.0854687,0.0011194,0.0587585,0.1 058999,0.1658368,-0.0534055,0.0585887,-0.0007527,0.001987,0.0739378,0. 0227412,0.0216148,0.0696691,0.0867949,0.0674086,-0.0103485,0.033817,-0 .1065933,-0.0437109,0.0795643,0.0057257,0.0386433,0.0083846,0.0101333, 0.0647378,-0.0260872,0.0061936,0.1194311,-0.0311253,-0.0799055,0.14746 71,0.147805,0.1029925,0.0809866,0.0778221,-0.0145711,-0.0037421,-0.045 5848,0.0142209,-0.3684562,-0.6507461,0.1865797,0.0146323,0.0240679,0.0 167401,-0.0453792,0.068484,0.0634116,0.0148892,0.0082616,-0.0370008,0. 004547,-0.0482748,0.008018,-0.0477005,-0.0139725,-0.1006527,-0.0128109 ,0.086455,-0.0963983,-0.0687287,-0.0386953,0.0154157,0.0327337,-0.0810 851,0.016939,0.0047199,0.1475799,-0.1804645,-0.1443894,-0.0217066,0.07 26847,-0.0854509,0.0011211,0.0587629,0.1059026,0.1658384,-0.0534929,0. 0585993,-0.0007865,0.0019741,0.0739511,0.0226892,0.0216216,0.0696309,0 .0866012,0.0675596,-0.0103698,0.0339062,-0.1065854,-0.0437251,0.079585 4,0.0056877,0.0386342,0.0082518,0.0100963,0.064776,-0.0261543,0.006213 3|Polar=61.0294956,8.1560636,55.3893293,4.9679557,-4.0769048,68.446879 8|PolarDeriv=1.3663231,1.7696907,-0.8997473,1.9888634,-1.5554704,-0.42 98521,3.8421706,3.3415454,-2.9968009,-4.714546,-3.7937829,-2.2379668,- 0.4943201,-4.4036787,-2.1705598,2.3992524,-1.1370272,-1.0822169,-1.879 8401,-4.1215548,-3.2669595,-0.8637357,3.5145945,0.2368322,-3.8943782,- 4.9973145,-5.2772829,2.8618353,2.5213565,0.3550756,-1.8021527,3.504166 9,1.6397047,-1.6114139,1.1049832,2.6053193,1.5351863,2.7612063,1.22519 74,-0.4989582,-3.6814305,0.3181371,4.4495465,5.0630197,-2.9360237,-4.2 875959,-0.4372708,-2.8412585,3.247405,-0.8327964,2.018684,0.0045423,-2 .1330394,-3.0402393,2.1120824,-1.7711994,1.6024588,-1.9113368,1.209617 ,1.6889371,-1.1058986,1.0896959,-2.2559918,0.9845034,-1.7446217,-0.926 6171,-0.5096801,0.5071851,-1.0351319,0.9707447,-2.0679523,-3.3436069,- 5.893443,-1.5740188,-0.3267492,-3.8020367,-0.7593023,-2.1286289,-0.819 7291,-1.9034217,-0.3194519,0.0530398,-0.918194,-0.3700412,-2.1799671,- 0.4686996,-0.4052453,-2.9195638,-1.3269067,-3.8141859,-7.342192,-0.629 3763,0.0296839,2.7802641,0.2037051,-1.4075968,1.598639,-1.0940585,0.27 64076,-0.9754547,0.5492399,0.1481816,2.2420162,0.2036002,-0.0162227,-2 .4706701,-0.3252757,2.152534,0.4563807,-0.8211277,0.1283047,1.7266069, 0.0848021,-0.4292822,-0.5795334,-0.4025772,-0.3110896,0.232803,2.06921 9,-0.5936771,0.1243988,-0.2021201,0.4929656,0.4031866,-2.0528043,9.903 5531,4.818955,-2.7821135,1.7793505,0.4223804,-0.2492703,0.5527141,-1.9 366633,2.045166,-2.2533328,0.3686649,0.1702838,-0.0987909,-0.9935327,0 .4542368,-0.665563,1.2463032,-1.0502411,0.2527231,-1.372354,-1.7728702 ,0.890381,-1.9843071,1.5625866,0.4306036,-3.8508771,-3.3583049,2.95340 26,4.7222801,3.8117794,2.2361319,0.5042148,4.4190993,2.197115,-2.40291 6,1.1269022,1.0950588,1.8703685,4.1100951,3.2508934,0.8621819,-3.51381 34,-0.242226,3.8923913,4.9922367,5.2774377,-2.8639969,-2.5313954,-0.35 22193,1.7872913,-3.5230317,-1.6719294,1.6128435,-1.0922862,-2.6213779, -2.1105961,1.7704921,-1.6007707,1.9109596,-1.2108446,-1.6888495,1.1072 915,-1.0864443,2.2611565,-0.9856746,1.7422486,0.9274003,0.5101104,-0.5 075023,1.0348068,-0.9700247,2.0680034,3.344224,5.8947509,1.5714074,0.3 256223,3.8017746,0.7574814,2.1278962,0.8190528,1.9037425,0.3204794,-0. 054997,0.9149785,0.3682417,2.1797223,0.4673736,0.403767,2.9185881,1.32 47918,3.81296,-1.5204878,-2.7430353,-1.1980404,0.4965954,3.6770069,-0. 3125002,-4.4374735,-5.0389359,2.9801071,4.2829568,0.4330546,2.8406916, -3.2430058,0.8373473,-2.0111862,-0.0007619,2.128676,3.0447943,7.339935 7,0.6290697,-0.0298908,-2.7814475,-0.2033151,1.40813,-1.5980366,1.0945 273,-0.2766592,0.9764137,-0.5481095,-0.1494431,-2.2423814,-0.2035729,0 .0161038,2.4708048,0.3250294,-2.1549816,-0.4563247,0.8217824,-0.128906 ,-1.7264841,-0.0848262,0.4278069,0.5790907,0.3999881,0.3091603,-0.2321 051,-2.0701044,0.5955401,-0.1244016,0.2024834,-0.4943666,-0.4043338,2. 0558492,-9.9035224,-4.8187447,2.7815524,-1.7808283,-0.4213203,0.248479 ,-0.5521214,1.9344073,-2.0488646,2.2484818,-0.3681267,-0.1686814,0.098 7514,0.9942828,-0.4540909,0.667058,-1.2465814,1.0512978,-0.2510355|Hyp erPolar=0.0038881,-0.0110536,0.002451,0.009897,-0.0021006,-0.0088486,0 .002942,-0.0077191,-0.0001139,0.0028212|PG=C01 [X(C6H10)]|NImag=1||0.7 0098673,-0.12666630,0.13534885,0.03791589,0.13610160,0.73394606,-0.137 26949,-0.01965742,0.04768172,0.76328543,0.01166911,-0.06252886,0.00105 331,-0.03478154,0.21281360,-0.00591725,-0.07159204,-0.35818701,-0.0212 4221,0.01823313,0.73127716,0.02108604,0.05208735,-0.05877233,-0.299784 70,0.00567651,-0.07318315,0.68660500,0.01634129,0.06642456,-0.05300037 ,0.04512707,-0.06233315,0.05807391,-0.18403374,0.13495686,-0.03673666, 0.01815693,-0.04977921,-0.12681516,-0.01048015,-0.19620456,0.02727966, 0.02208536,0.74895446,-0.26127254,0.09857154,0.11140713,0.00053056,-0. 00015336,0.00322099,-0.00096605,-0.00300050,-0.00134258,0.27602206,0.1 0422443,-0.07464395,-0.07168014,-0.00154998,0.00416750,0.01954699,-0.0 0865891,-0.01136400,-0.00278060,-0.10101763,0.09212593,0.10947483,-0.0 5461649,-0.13108052,0.03385567,-0.01455851,-0.01639839,0.00176648,0.00 157226,0.00166909,-0.12520923,0.05813719,0.13929708,-0.28571396,-0.004 55875,-0.13933858,0.00655812,0.00129698,0.00664327,0.00083462,0.000623 44,0.00090166,-0.02044826,-0.00303894,-0.01553796,0.29921020,-0.008722 82,-0.03745562,-0.02116985,0.01013205,0.00223762,0.01243589,-0.0053992 8,-0.00001633,-0.00072814,0.01160867,0.00245972,0.00866665,0.00817205, 0.04276689,-0.12975707,-0.00879520,-0.14860432,-0.03731369,-0.00416514 ,-0.01435522,0.00267650,0.00064674,-0.00704941,0.01532241,0.00182363,0 .01089662,0.14794990,0.00887579,0.15774402,0.00154274,0.00051027,-0.00 240152,-0.29691504,0.04026004,0.11352654,-0.02524430,0.00798941,0.0161 2623,0.00142837,0.00063964,-0.00071189,0.00119081,-0.00091402,0.000548 56,0.31898405,-0.00088525,0.00474196,0.00219765,0.04899530,-0.05122173 ,-0.02464939,-0.00238582,0.00476364,-0.00056386,0.00150135,0.00666639, -0.00134602,-0.00072940,-0.00508301,0.00065872,-0.04705829,0.03740451, 0.03605771,-0.00957357,-0.01501438,0.11351638,-0.02026148,-0.12788729, -0.02231739,0.00529357,0.01175269,-0.00015273,0.00168466,-0.00570867,- 0.00059242,-0.00009436,0.00128927,-0.12330409,0.02370202,0.13539151,-0 .00594954,-0.00015841,-0.00237701,0.00777878,0.00402260,-0.03639504,-0 .06860423,0.00438170,0.03165740,0.00000314,-0.00001914,-0.00018940,0.0 0003235,-0.00031586,-0.00155456,0.00127687,-0.00095528,0.00061227,0.06 643860,-0.00264779,0.00000483,0.00476129,-0.00390327,0.00220980,-0.015 62893,0.01180169,-0.03737745,0.01876280,-0.00030478,0.00076477,0.00086 064,-0.00040354,0.00090246,0.00008881,-0.00046446,-0.00509118,0.000806 48,-0.00229104,0.04268767,-0.00413896,-0.00089511,-0.00026804,0.007558 76,0.00140512,-0.01553706,0.02207149,0.00802985,-0.36577885,0.00011500 ,0.00004945,0.00029952,0.00026308,0.00026762,-0.00092999,-0.00052873,0 .00020924,0.00120223,-0.02511123,-0.01092369,0.39054525,0.00053499,-0. 00303247,0.00287528,-0.02811625,0.01157431,0.01253070,-0.28358505,0.10 260571,0.09298011,0.00094938,0.00086884,-0.00141074,0.00023087,-0.0008 7181,-0.00001887,-0.00275356,0.00195668,-0.00382421,-0.00015473,-0.000 03229,-0.00045456,0.30826145,-0.00292199,-0.01136012,0.00864508,-0.016 70045,0.00415672,-0.01039690,0.11968093,-0.07453023,-0.04081792,0.0012 5102,0.00117204,-0.00015787,-0.00005116,0.00076451,-0.00001653,-0.0009 8812,0.00667396,-0.00154386,-0.00319241,0.00242143,0.00131724,-0.10689 355,0.09203652,-0.00022580,0.00150294,0.00014853,-0.01805807,0.0088029 4,0.01226650,0.09487628,-0.04646690,-0.10893069,-0.00001644,-0.0009129 9,-0.00010751,0.00028387,-0.00027104,0.00007374,-0.00325977,-0.0004277 4,-0.00152226,0.03043732,-0.01446816,-0.00935834,-0.10132461,0.0462634 1,0.10719551,-0.00819271,-0.01874338,0.01543196,-0.02231703,-0.0152466 2,-0.02943505,-0.00492165,0.03803393,0.00727505,0.00057375,0.00160020, -0.00011026,-0.00020927,0.00106058,0.00027291,-0.00017579,-0.00030556, 0.00027815,-0.00078858,-0.00496863,0.00052327,0.00216501,0.00815234,-0 .00091019,0.70097223,-0.01872871,-0.06311909,0.05609086,-0.05762253,-0 .01578607,-0.08489148,0.08534348,0.08264324,0.01593543,0.00157283,0.00 817061,-0.00058202,-0.00016546,0.00575455,0.00007381,0.00046354,0.0007 0726,-0.00070422,-0.00155390,-0.01173072,-0.00075423,-0.00639907,-0.02 719373,0.00453492,-0.12682810,0.13535250,0.01542139,0.05610083,-0.0489 6139,0.03916901,0.00170161,0.05858956,-0.05450695,-0.07838922,-0.03979 279,-0.00131477,-0.00754518,0.00080523,0.00005793,-0.00506202,0.000647 92,0.00046335,0.00049264,0.00048449,0.00288347,0.02020047,-0.00104093, 0.00082346,0.00562380,-0.00180731,0.03789324,0.13607212,0.73420885,-0. 02231815,-0.05764345,0.03917111,-0.02335839,-0.01061114,-0.04150737,0. 02509869,0.03381758,0.00573889,0.00330875,0.00793432,-0.00088495,0.000 58059,0.00444738,0.00007002,0.00020538,-0.00029149,-0.00055374,0.00001 486,-0.00168954,-0.00066406,0.00040527,-0.00364162,-0.00056680,-0.1373 0179,-0.01964975,0.04764384,0.76307925,-0.01526678,-0.01578504,0.00168 281,-0.01060933,-0.01349586,0.00518776,-0.01021721,-0.01547733,0.01129 641,-0.00288558,-0.00029606,-0.00153615,-0.00039672,-0.00225131,-0.000 36938,0.00022603,0.00039646,-0.00011609,0.00006250,-0.00226315,0.00054 408,-0.00049864,-0.00032777,0.00323988,0.01169230,-0.06252621,0.001014 92,-0.03478752,0.21282043,-0.02942156,-0.08489239,0.05857483,-0.041492 51,0.00518298,-0.08509858,0.07433340,0.09704824,0.01086713,0.00158754, 0.01042784,-0.00068349,-0.00024601,0.00541209,-0.00043151,-0.00055402, 0.00014542,-0.00061820,-0.00034320,-0.00678760,0.00015295,-0.00303044, -0.01259039,0.00224983,-0.00598303,-0.07160969,-0.35849551,-0.02139429 ,0.01830946,0.73146147,0.00057462,0.00157947,-0.00132045,0.00331182,-0 .00288748,0.00159473,-0.00034464,-0.00743538,-0.00275277,-0.00010888,- 0.00025523,0.00003076,-0.00000709,-0.00012922,-0.00004361,0.00013890,0 .00053296,-0.00003605,0.00019964,0.00103032,-0.00053244,-0.00001679,-0 .00089450,-0.00028364,-0.26126526,0.09859314,0.11146447,0.00054178,-0. 00015392,0.00322649,0.27600471,0.00159931,0.00817613,-0.00755096,0.007 93394,-0.00029725,0.01043452,0.00038188,-0.02721324,-0.00982975,-0.000 25449,-0.00109208,0.00020602,0.00002197,-0.00084603,0.00003904,-0.0006 8039,-0.00009064,0.00000740,0.00040480,0.00175615,0.00037479,-0.000883 23,-0.00172999,0.00045960,0.10423831,-0.07463436,-0.07172697,-0.001536 23,0.00416978,0.01955887,-0.10102695,0.09210894,-0.00011032,-0.0005820 3,0.00080475,-0.00088490,-0.00153440,-0.00068290,-0.00105198,0.0024989 1,0.00072869,0.00003073,0.00020611,0.00002457,0.00000795,0.00010027,-0 .00002906,-0.00009377,0.00000142,0.00011108,-0.00016401,0.00031394,0.0 0023359,0.00023167,0.00043911,-0.00005914,0.10953493,-0.05464909,-0.13 115462,0.03385401,-0.01455485,-0.01640616,-0.12527650,0.05817228,0.139 37729,-0.00020860,-0.00016323,0.00005573,0.00058303,-0.00039682,-0.000 24296,-0.00256521,-0.00031851,-0.00080121,-0.00000719,0.00002170,0.000 00802,-0.00004043,-0.00013657,0.00002729,0.00018846,-0.00000787,0.0000 9473,-0.00040173,-0.00024963,0.00055213,0.00055557,-0.00006018,-0.0002 6722,-0.28575675,-0.00442310,-0.13931067,0.00655535,0.00129419,0.00664 327,-0.02043987,-0.00302654,-0.01553178,0.29925036,0.00106093,0.005753 05,-0.00505820,0.00444502,-0.00224440,0.00541260,-0.01916668,-0.011782 59,-0.00803454,-0.00012840,-0.00084436,0.00010026,-0.00013640,-0.00067 273,0.00007662,-0.00006113,0.00003325,0.00028213,-0.00004670,0.0014372 3,0.00027560,0.00036019,0.00175249,-0.00101921,-0.00858331,-0.03745228 ,-0.02107909,0.01012625,0.00224461,0.01242366,0.01160348,0.00245508,0. 00866130,0.00802697,0.04274994,0.00027279,0.00007419,0.00064665,0.0000 7103,-0.00037045,-0.00043157,0.00159497,0.00173175,0.00076913,-0.00004 364,0.00003854,-0.00002903,0.00002726,0.00007648,-0.00004296,-0.000086 99,0.00001349,-0.00002394,0.00020727,-0.00012973,0.00016205,0.00010006 ,-0.00055316,-0.00011787,-0.12972141,-0.00871339,-0.14856422,-0.037318 65,-0.00414928,-0.01434908,0.01532928,0.00181586,0.01089905,0.14791917 ,0.00878882,0.15769580,-0.00500744,0.08536287,-0.05449769,0.02508518,- 0.01021486,0.07433111,-0.04907320,-0.05620601,-0.01490151,-0.00033442, 0.00041223,-0.00105496,-0.00255985,-0.01918525,0.00160092,-0.00010663, -0.00057913,0.00051672,0.00017792,0.00468372,0.00033790,0.00139571,0.0 0700378,-0.00071513,0.02108430,0.05207573,-0.05877759,-0.29961719,0.00 564806,-0.07303813,-0.00097012,-0.00866341,0.00176768,0.00083379,-0.00 539417,0.00267481,0.68637877,0.03804076,0.08267186,-0.07839685,0.03380 645,-0.01547871,0.09706429,-0.05621622,-0.06334950,-0.01830442,-0.0074 2757,-0.02721523,0.00250024,-0.00031440,-0.01178880,0.00173364,0.00084 187,0.00070599,0.00004805,-0.00016418,0.00576225,0.00007486,0.00140040 ,0.00819271,-0.00093932,0.01635599,0.06642009,-0.05300319,0.04511684,- 0.06233669,0.05806054,-0.00300998,-0.01137711,0.00157160,0.00062680,-0 .00000320,0.00064793,-0.18400812,0.13496914,0.00727845,0.01594026,-0.0 3986953,0.00574129,0.01132443,0.01087052,-0.01491165,-0.01831296,-0.00 783703,-0.00275282,-0.00983928,0.00073020,-0.00080076,-0.00804949,0.00 077059,0.00032850,-0.00004957,0.00041438,0.00056251,0.00215238,0.00024 834,0.00050065,0.00320107,-0.00003323,-0.03674020,0.01816950,-0.049780 76,-0.12663918,-0.01048143,-0.19601082,-0.00134419,-0.00278045,0.00166 850,0.00089901,-0.00073358,-0.00704737,0.02711988,0.02200684,0.7489510 8,-0.00017535,0.00046439,0.00046335,0.00020562,0.00022636,-0.00055399, -0.00010661,0.00084115,0.00032830,0.00013929,-0.00068144,-0.00009390,0 .00018857,-0.00006138,-0.00008712,0.00000769,-0.00008933,-0.00004151,0 .00004834,-0.00026292,-0.00000915,0.00018354,-0.00041138,-0.00000168,0 .00155038,0.00050870,-0.00240547,-0.29684884,0.04027668,0.11356752,0.0 0142868,0.00064123,-0.00071329,0.00119082,-0.00091566,0.00054809,-0.02 524400,0.00799186,0.01613337,0.31891105,-0.00030476,0.00071100,0.00049 055,-0.00028990,0.00039721,0.00014845,-0.00058079,0.00070258,-0.000049 45,0.00053272,-0.00009100,0.00000123,-0.00000772,0.00003291,0.00001374 ,-0.00008931,-0.00054921,0.00004561,-0.00001590,0.00003277,-0.00000165 ,0.00031712,-0.00008986,-0.00042822,-0.00088352,0.00474957,0.00219360, 0.04901575,-0.05123021,-0.02466848,0.00150506,0.00667619,-0.00134680,- 0.00073301,-0.00509186,0.00065775,-0.00238984,0.00475374,-0.00056671,- 0.04707549,0.03741379,0.00027898,-0.00070460,0.00048436,-0.00055331,-0 .00011557,-0.00061832,0.00051733,0.00004798,0.00041380,-0.00003631,0.0 0000724,0.00011120,0.00009462,0.00028238,-0.00002405,-0.00004137,0.000 04571,-0.00005428,-0.00019124,-0.00011906,0.00011681,-0.00006245,0.000 54196,0.00006650,0.03605581,-0.00957805,-0.01502146,0.11354860,-0.0202 8229,-0.12794165,-0.00015424,0.00168286,-0.00570802,-0.00059196,-0.000 09306,0.00128895,-0.02230711,0.00529256,0.01175311,-0.12334605,0.02372 938,0.13545192,-0.00078909,-0.00155648,0.00288768,0.00001520,0.0000619 7,-0.00034309,0.00017841,-0.00016378,0.00056311,0.00019916,0.00040520, -0.00016443,-0.00040153,-0.00004674,0.00020709,0.00004837,-0.00001602, -0.00019135,-0.00006779,-0.00014207,0.00000690,-0.00000393,-0.00001722 ,-0.00004150,-0.00595311,-0.00015964,-0.00237744,0.00777308,0.00403356 ,-0.03639908,0.00000318,-0.00001881,-0.00018948,0.00003168,-0.00031708 ,-0.00155519,-0.06858038,0.00437463,0.03160799,0.00127670,-0.00095420, 0.00061316,0.06641891,-0.00496951,-0.01174748,0.02023021,-0.00168955,- 0.00226973,-0.00679347,0.00468862,0.00576674,0.00215545,0.00103085,0.0 0175826,0.00031254,-0.00025061,0.00144050,-0.00013040,-0.00026324,0.00 003269,-0.00011909,-0.00014196,-0.00067272,0.00006543,-0.00015626,-0.0 0084628,0.00004556,-0.00265424,-0.00001047,0.00476503,-0.00391140,0.00 220232,-0.01564117,-0.00030300,0.00076659,0.00085997,-0.00040341,0.000 90290,0.00008708,0.01180126,-0.03736681,0.01887202,-0.00046339,-0.0050 8155,0.00080635,-0.00227805,0.04270155,0.00052172,-0.00075519,-0.00103 857,-0.00066434,0.00054362,0.00015128,0.00033910,0.00007573,0.00024882 ,-0.00053165,0.00037548,0.00023317,0.00055256,0.00027650,0.00016251,-0 .00000919,-0.00000182,0.00011675,0.00000690,0.00006538,-0.00001551,0.0 0001054,-0.00003897,-0.00003200,-0.00413896,-0.00089091,-0.00026756,0. 00755295,0.00140921,-0.01553199,0.00011503,0.00005003,0.00029964,0.000 26267,0.00026638,-0.00092929,0.02202480,0.00813522,-0.36584296,-0.0005 2888,0.00020695,0.00120214,-0.02505653,-0.01103947,0.39060815,0.002171 73,-0.00639600,0.00081771,0.00040716,-0.00049606,-0.00302722,0.0013929 0,0.00139665,0.00049946,-0.00001712,-0.00088528,0.00023197,0.00055426, 0.00036221,0.00009932,0.00018367,0.00031713,-0.00006244,-0.00000390,-0 .00015576,0.00001060,-0.00005148,-0.00031548,0.00007338,0.00053627,-0. 00302717,0.00287274,-0.02811864,0.01158238,0.01254404,0.00094931,0.000 86861,-0.00141095,0.00023072,-0.00087333,-0.00001886,-0.28346244,0.102 58486,0.09301717,-0.00275590,0.00195378,-0.00382445,-0.00014886,-0.000 03610,-0.00045672,0.30813233,0.00817808,-0.02719208,0.00560303,-0.0036 3586,-0.00032669,-0.01258533,0.00699818,0.00818621,0.00319645,-0.00089 671,-0.00173853,0.00044003,-0.00006134,0.00175466,-0.00055388,-0.00041 183,-0.00009034,0.00054275,-0.00001681,-0.00084414,-0.00003861,-0.0003 1591,-0.00109240,0.00008433,-0.00292029,-0.01134490,0.00864064,-0.0166 9600,0.00415601,-0.01037940,0.00125123,0.00117186,-0.00015773,-0.00005 078,0.00076287,-0.00001587,0.11965313,-0.07455973,-0.04085303,-0.00098 938,0.00666392,-0.00154378,-0.00320526,0.00242348,0.00132187,-0.106880 45,0.09206982,-0.00091415,0.00452988,-0.00180220,-0.00056967,0.0032385 6,0.00224586,-0.00071175,-0.00093485,-0.00003127,-0.00028363,0.0004610 5,-0.00005908,-0.00026636,-0.00101876,-0.00011815,-0.00000184,-0.00042 792,0.00006663,-0.00004146,0.00004498,-0.00003201,0.00007340,0.0000839 2,-0.00003227,-0.00022621,0.00149644,0.00015049,-0.01805037,0.00880494 ,0.01226076,-0.00001688,-0.00091314,-0.00010725,0.00028379,-0.00026969 ,0.00007369,0.09491831,-0.04649200,-0.10898503,-0.00325961,-0.00042593 ,-0.00152100,0.03043217,-0.01447603,-0.00936458,-0.10136574,0.04629854 ,0.10725539||-0.00001892,-0.00002534,0.00000637,-0.00003211,-0.0000222 4,-0.00001404,0.00004566,0.00008112,-0.00000178,0.00000374,-0.00000644 ,-0.00001346,0.00000139,0.00000144,0.00000247,-0.00000200,-0.00000232, 0.00000007,0.00000130,-0.00000755,0.00001580,0.00000231,-0.00000337,0. 00001660,-0.00003630,-0.00007345,0.00004040,0.00001227,0.00003068,-0.0 0002683,0.00000884,0.00001306,-0.00000100,0.00001241,-0.00001408,0.000 00006,0.00001000,0.00002861,-0.00002779,0.00000214,0.00000052,-0.00000 155,0.00000140,0.00000309,0.00000570,-0.00001212,-0.00000374,-0.000001 03|||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 16 02:31:37 2008.