Entering Link 1 = C:\G03W\l1.exe PID= 3804. 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 22-Mar-2011 ****************************************** %chk=D:/comp labs/Module 3/diels-alder/TS3-higher.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 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=4,14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 H 7 B8 1 A7 4 D6 0 C 7 B9 1 A8 4 D7 0 H 10 B10 7 A9 1 D8 0 C 10 B11 7 A10 1 D9 0 C 12 B12 10 A11 7 D10 0 H 12 B13 10 A12 7 D11 0 H 13 B14 12 A13 10 D12 0 H 13 B15 12 A14 10 D13 0 Variables: B1 1.09966 B2 1.10024 B3 1.38291 B4 1.10021 B5 1.09964 B6 2.11865 B7 1.09888 B8 1.10078 B9 1.38187 B10 1.10183 B11 1.39748 B12 1.38178 B13 1.10182 B14 1.09886 B15 1.10076 A1 115.25475 A2 120.01102 A3 119.99452 A4 120.01888 A5 109.94859 A6 101.61377 A7 88.87324 A8 99.3875 A9 119.65605 A10 121.17905 A11 121.17624 A12 118.38439 A13 120.00997 A14 121.24461 D1 155.60159 D2 -154.47698 D3 0.01953 D4 -103.23716 D5 175.2961 D6 -69.67224 D7 51.82947 D8 109.96014 D9 -59.74472 D10 -0.00464 D11 169.82695 D12 169.0707 D13 -34.64584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1186 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.5756 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.3683 calculate D2E/DX2 analytically ! ! R7 R(1,10) 2.7117 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.4026 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.3901 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(4,12) 2.7122 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.1195 calculate D2E/DX2 analytically ! ! R14 R(4,15) 2.5765 calculate D2E/DX2 analytically ! ! R15 R(4,16) 2.3685 calculate D2E/DX2 analytically ! ! R16 R(5,13) 2.3907 calculate D2E/DX2 analytically ! ! R17 R(6,13) 2.4031 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.1008 calculate D2E/DX2 analytically ! ! R20 R(7,10) 1.3819 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.1018 calculate D2E/DX2 analytically ! ! R22 R(10,12) 1.3975 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3818 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.1018 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2547 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.011 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9888 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.9945 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.0189 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.26 calculate D2E/DX2 analytically ! ! A7 A(8,7,9) 114.7295 calculate D2E/DX2 analytically ! ! A8 A(8,7,10) 120.006 calculate D2E/DX2 analytically ! ! A9 A(9,7,10) 121.2407 calculate D2E/DX2 analytically ! ! A10 A(7,10,11) 119.656 calculate D2E/DX2 analytically ! ! A11 A(7,10,12) 121.179 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.3825 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 121.1762 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 118.3844 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 119.6568 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 120.01 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 121.2446 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 114.7332 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -154.477 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0195 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0298 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 154.4667 calculate D2E/DX2 analytically ! ! D5 D(8,7,10,11) 0.6246 calculate D2E/DX2 analytically ! ! D6 D(8,7,10,12) -169.0803 calculate D2E/DX2 analytically ! ! D7 D(9,7,10,11) -155.6253 calculate D2E/DX2 analytically ! ! D8 D(9,7,10,12) 34.6699 calculate D2E/DX2 analytically ! ! D9 D(7,10,12,13) -0.0046 calculate D2E/DX2 analytically ! ! D10 D(7,10,12,14) 169.827 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -169.837 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -0.0054 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) 169.0707 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) -34.6458 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -0.6335 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) 155.65 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.099658 3 1 0 0.995077 0.000000 -0.469410 4 6 0 -1.090562 -0.494664 -0.691687 5 1 0 -0.963033 -0.887645 -1.711380 6 1 0 -1.958225 -0.887868 -0.142365 7 6 0 -0.022692 2.118252 -0.033920 8 1 0 0.831588 2.359040 0.613980 9 1 0 0.210625 2.081885 -1.109075 10 6 0 -1.311982 2.337032 0.412660 11 1 0 -1.476710 2.762807 1.415461 12 6 0 -2.414269 1.837603 -0.286261 13 6 0 -2.253515 1.107614 -1.448408 14 1 0 -3.405241 1.888919 0.192649 15 1 0 -3.109001 0.573501 -1.884706 16 1 0 -1.441556 1.333122 -2.156604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099658 0.000000 3 H 1.100238 1.857997 0.000000 4 C 1.382913 2.154747 2.154992 0.000000 5 H 2.155033 3.101174 2.482862 1.100214 0.000000 6 H 2.154814 2.483058 3.101172 1.099638 1.858014 7 C 2.118646 2.402604 2.390084 2.898334 3.568408 8 H 2.575574 2.548037 2.601063 3.680089 4.378234 9 H 2.368260 3.042550 2.314904 2.916489 3.249363 10 C 2.711697 2.766763 3.400336 3.047476 3.877093 11 H 3.437631 3.148572 4.158795 3.898757 4.833922 12 C 3.047527 3.335603 3.877366 2.712202 3.400592 13 C 2.898797 3.577398 3.569118 2.119525 2.390723 14 H 3.898820 3.998293 4.834164 3.438206 4.159209 15 H 3.680613 4.347553 4.378976 2.576503 2.601954 16 H 2.916546 3.802439 3.249773 2.368540 2.314955 6 7 8 9 10 6 H 0.000000 7 C 3.576984 0.000000 8 H 4.347129 1.098884 0.000000 9 H 3.802352 1.100781 1.852384 0.000000 10 C 3.335516 1.381871 2.153116 2.167743 0.000000 11 H 3.998264 2.151819 2.476619 3.111918 1.101830 12 C 2.767106 2.421173 3.408506 2.761660 1.397482 13 C 2.403101 2.828204 3.916296 2.671393 2.421059 14 H 3.149070 3.397877 4.283603 3.847884 2.151963 15 H 2.548654 3.916245 4.995981 3.727834 3.408403 16 H 3.042517 2.671216 3.727711 2.094676 2.761475 11 12 13 14 15 11 H 0.000000 12 C 2.151947 0.000000 13 C 3.397769 1.381778 0.000000 14 H 2.445032 1.101823 2.151738 0.000000 15 H 4.283520 2.153053 1.098858 2.476589 0.000000 16 H 3.847712 2.167685 1.100761 3.111907 1.852384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457278 0.688901 -0.251972 2 1 0 -1.304297 1.239213 -1.191653 3 1 0 -2.002743 1.237905 0.530068 4 6 0 -1.455030 -0.694010 -0.252046 5 1 0 -1.998256 -1.244952 0.530156 6 1 0 -1.299955 -1.243841 -1.191643 7 6 0 0.380726 1.414681 0.511995 8 1 0 0.266860 2.498375 0.369908 9 1 0 0.087120 1.047378 1.507285 10 6 0 1.254175 0.701033 -0.286354 11 1 0 1.841361 1.225992 -1.056847 12 6 0 1.256954 -0.696446 -0.286407 13 6 0 0.386448 -1.413517 0.511927 14 1 0 1.846136 -1.219035 -1.056978 15 1 0 0.276677 -2.497596 0.369756 16 1 0 0.091134 -1.047294 1.507088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774591 3.8574013 2.4537304 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6207119109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20573379. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.541224861 A.U. after 13 cycles Convg = 0.8344D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. 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= 19459386. 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. 9 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 2.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 204 with in-core refinement. Isotropic polarizability for W= 0.000000 68.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18910 -10.18907 -10.18319 -10.18259 -10.17142 Alpha occ. eigenvalues -- -10.17088 -0.80660 -0.73846 -0.71277 -0.61431 Alpha occ. eigenvalues -- -0.57359 -0.50903 -0.48554 -0.46150 -0.41832 Alpha occ. eigenvalues -- -0.40156 -0.39778 -0.36361 -0.35368 -0.33749 Alpha occ. eigenvalues -- -0.33227 -0.22541 -0.21157 Alpha virt. eigenvalues -- 0.00316 0.02646 0.08946 0.10637 0.13488 Alpha virt. eigenvalues -- 0.13640 0.14421 0.14925 0.17125 0.20234 Alpha virt. eigenvalues -- 0.20237 0.23631 0.24781 0.29441 0.32705 Alpha virt. eigenvalues -- 0.36787 0.42893 0.47527 0.50832 0.51991 Alpha virt. eigenvalues -- 0.56062 0.56471 0.58048 0.61249 0.63510 Alpha virt. eigenvalues -- 0.64129 0.65387 0.68940 0.69735 0.75295 Alpha virt. eigenvalues -- 0.76201 0.81581 0.84575 0.85525 0.85819 Alpha virt. eigenvalues -- 0.86434 0.87623 0.88828 0.92994 0.94789 Alpha virt. eigenvalues -- 0.95455 0.97817 1.02238 1.07167 1.10052 Alpha virt. eigenvalues -- 1.13924 1.18519 1.26401 1.27610 1.40316 Alpha virt. eigenvalues -- 1.46965 1.50316 1.56778 1.64366 1.64823 Alpha virt. eigenvalues -- 1.73131 1.78263 1.79316 1.93914 1.94424 Alpha virt. eigenvalues -- 1.96300 1.96765 2.01134 2.05151 2.06786 Alpha virt. eigenvalues -- 2.09553 2.14005 2.20942 2.21747 2.23271 Alpha virt. eigenvalues -- 2.27599 2.29265 2.44895 2.52532 2.58074 Alpha virt. eigenvalues -- 2.60882 2.61714 2.66860 2.70986 2.87617 Alpha virt. eigenvalues -- 3.05405 4.13991 4.23693 4.27681 4.30704 Alpha virt. eigenvalues -- 4.44650 4.54444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055208 0.381337 0.373475 0.538361 -0.037922 -0.034271 2 H 0.381337 0.558416 -0.038606 -0.034271 0.004507 -0.008095 3 H 0.373475 -0.038606 0.574391 -0.037912 -0.008057 0.004507 4 C 0.538361 -0.034271 -0.037912 5.055225 0.373489 0.381337 5 H -0.037922 0.004507 -0.008057 0.373489 0.574370 -0.038610 6 H -0.034271 -0.008095 0.004507 0.381337 -0.038610 0.558370 7 C 0.135243 -0.015463 -0.014136 -0.021074 0.001386 0.001283 8 H -0.008582 -0.001431 0.000300 0.001574 -0.000044 -0.000047 9 H -0.021474 0.001796 -0.003828 -0.008333 0.000791 -0.000008 10 C -0.027090 -0.004246 0.000674 -0.033077 0.000970 0.000703 11 H 0.001089 0.000781 -0.000079 0.000022 0.000009 -0.000015 12 C -0.033042 0.000701 0.000970 -0.027023 0.000671 -0.004235 13 C -0.021036 0.001283 0.001386 0.135158 -0.014103 -0.015422 14 H 0.000022 -0.000015 0.000009 0.001088 -0.000079 0.000779 15 H 0.001570 -0.000047 -0.000044 -0.008559 0.000301 -0.001428 16 H -0.008325 -0.000008 0.000789 -0.021436 -0.003821 0.001791 7 8 9 10 11 12 1 C 0.135243 -0.008582 -0.021474 -0.027090 0.001089 -0.033042 2 H -0.015463 -0.001431 0.001796 -0.004246 0.000781 0.000701 3 H -0.014136 0.000300 -0.003828 0.000674 -0.000079 0.000970 4 C -0.021074 0.001574 -0.008333 -0.033077 0.000022 -0.027023 5 H 0.001386 -0.000044 0.000791 0.000970 0.000009 0.000671 6 H 0.001283 -0.000047 -0.000008 0.000703 -0.000015 -0.004235 7 C 5.122607 0.361262 0.369186 0.532660 -0.059931 -0.044846 8 H 0.361262 0.574358 -0.040186 -0.027423 -0.006837 0.005411 9 H 0.369186 -0.040186 0.570140 -0.028643 0.004943 -0.013278 10 C 0.532660 -0.027423 -0.028643 4.797719 0.369462 0.589127 11 H -0.059931 -0.006837 0.004943 0.369462 0.617861 -0.043506 12 C -0.044846 0.005411 -0.013278 0.589127 -0.043506 4.797487 13 C -0.035516 0.000520 0.005827 -0.044859 0.006702 0.532723 14 H 0.006701 -0.000154 -0.000027 -0.043512 -0.008157 0.369466 15 H 0.000519 -0.000009 -0.000094 0.005412 -0.000154 -0.027423 16 H 0.005833 -0.000094 0.007052 -0.013286 -0.000027 -0.028645 13 14 15 16 1 C -0.021036 0.000022 0.001570 -0.008325 2 H 0.001283 -0.000015 -0.000047 -0.000008 3 H 0.001386 0.000009 -0.000044 0.000789 4 C 0.135158 0.001088 -0.008559 -0.021436 5 H -0.014103 -0.000079 0.000301 -0.003821 6 H -0.015422 0.000779 -0.001428 0.001791 7 C -0.035516 0.006701 0.000519 0.005833 8 H 0.000520 -0.000154 -0.000009 -0.000094 9 H 0.005827 -0.000027 -0.000094 0.007052 10 C -0.044859 -0.043512 0.005412 -0.013286 11 H 0.006702 -0.008157 -0.000154 -0.000027 12 C 0.532723 0.369466 -0.027423 -0.028645 13 C 5.122546 -0.059935 0.361271 0.369180 14 H -0.059935 0.617862 -0.006837 0.004944 15 H 0.361271 -0.006837 0.574343 -0.040193 16 H 0.369180 0.004944 -0.040193 0.570125 Mulliken atomic charges: 1 1 C -0.294562 2 H 0.153359 3 H 0.146163 4 C -0.294568 5 H 0.146143 6 H 0.153360 7 C -0.345713 8 H 0.141384 9 H 0.156136 10 C -0.074592 11 H 0.117837 12 C -0.074559 13 C -0.345725 14 H 0.117845 15 H 0.141371 16 H 0.156120 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004960 2 H 0.000000 3 H 0.000000 4 C 0.004935 5 H 0.000000 6 H 0.000000 7 C -0.048193 8 H 0.000000 9 H 0.000000 10 C 0.043246 11 H 0.000000 12 C 0.043286 13 C -0.048234 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.006545 2 H -0.012214 3 H -0.000961 4 C -0.006711 5 H -0.000954 6 H -0.012142 7 C 0.100326 8 H -0.005216 9 H -0.011999 10 C -0.063024 11 H -0.000359 12 C -0.062783 13 C 0.100093 14 H -0.000348 15 H -0.005210 16 H -0.011954 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019720 2 H 0.000000 3 H 0.000000 4 C -0.019808 5 H 0.000000 6 H 0.000000 7 C 0.083111 8 H 0.000000 9 H 0.000000 10 C -0.063382 11 H 0.000000 12 C -0.063131 13 C 0.082930 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 581.9185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4795 Y= -0.0005 Z= 0.0501 Tot= 0.4821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1516 YY= -35.7518 ZZ= -36.9501 XY= -0.0108 XZ= -2.6884 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2004 YY= 2.1993 ZZ= 1.0011 XY= -0.0108 XZ= -2.6884 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9001 YYY= -0.0067 ZZZ= 0.4753 XYY= -1.1949 XXY= 0.0059 XXZ= -1.2563 XZZ= -0.9510 YZZ= -0.0018 YYZ= -1.5399 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.6710 YYYY= -310.6925 ZZZZ= -106.7926 XXXY= -0.0472 XXXZ= -16.2691 YYYX= -0.0465 YYYZ= -0.0248 ZZZX= -3.0041 ZZZY= -0.0047 XXYY= -115.3795 XXZZ= -77.2177 YYZZ= -72.3941 XXYZ= -0.0109 YYXZ= -4.6839 ZZXY= -0.0006 N-N= 2.286207119109D+02 E-N=-9.993223216736D+02 KE= 2.321130874431D+02 Exact polarizability: 73.491 -0.014 79.389 -5.706 -0.012 51.521 Approx polarizability: 125.909 -0.014 132.845 -8.547 -0.021 76.625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027390716 0.020355524 0.015530827 2 1 0.002168703 -0.005984009 -0.010611878 3 1 -0.007394958 -0.006289272 0.005694402 4 6 -0.030423233 -0.005819189 -0.021136196 5 1 0.000857893 -0.002552574 0.010918531 6 1 0.011212538 -0.001881478 -0.004868392 7 6 0.019604137 -0.018667151 -0.004924783 8 1 -0.005660109 0.002551851 -0.006372533 9 1 -0.002101332 0.004361689 0.010018513 10 6 -0.023447072 0.014350565 0.005616640 11 1 0.002123989 -0.004920180 -0.006888810 12 6 -0.006766805 0.021901468 0.016220007 13 6 0.009634396 -0.023228504 -0.011297139 14 1 0.007687339 -0.002391189 -0.003357214 15 1 0.004963217 0.007355796 0.000362941 16 1 -0.009849418 0.000856654 0.005095084 ------------------------------------------------------------------- Cartesian Forces: Max 0.030423233 RMS 0.012094985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023237499 RMS 0.006248016 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03211 0.00297 0.01098 0.01798 0.01917 Eigenvalues --- 0.01930 0.02119 0.02132 0.02332 0.02384 Eigenvalues --- 0.02683 0.02701 0.02844 0.03192 0.03988 Eigenvalues --- 0.08826 0.10403 0.10598 0.10815 0.10878 Eigenvalues --- 0.11251 0.12680 0.13085 0.13437 0.14282 Eigenvalues --- 0.16124 0.17389 0.20562 0.31259 0.31634 Eigenvalues --- 0.32452 0.32517 0.32993 0.32995 0.33550 Eigenvalues --- 0.33774 0.34205 0.36201 0.37784 0.50186 Eigenvalues --- 0.51431 0.532351000.000001000.000001000.00000 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 -0.00918 -0.00727 -0.11304 0.40389 0.22358 R6 R7 R8 R9 R10 1 0.11349 0.16679 0.10596 0.09420 -0.00724 R11 R12 R13 R14 R15 1 -0.00915 0.16675 0.40354 0.22353 0.11326 R16 R17 R18 R19 R20 1 0.09409 0.10580 -0.01379 -0.01255 -0.08931 R21 R22 R23 R24 R25 1 0.00081 0.07824 -0.08923 0.00081 -0.01377 R26 A1 A2 A3 A4 1 -0.01252 0.00679 0.05226 0.05690 0.05678 A5 A6 A7 A8 A9 1 0.05216 0.00672 0.01268 0.04370 0.05049 A10 A11 A12 A13 A14 1 -0.00958 0.03650 -0.02687 0.03645 -0.02686 A15 A16 A17 A18 D1 1 -0.00955 0.04359 0.05037 0.01264 -0.29683 D2 D3 D4 D5 D6 1 -0.00002 0.00009 0.29690 0.08882 0.09132 D7 D8 D9 D10 D11 1 -0.21496 -0.21246 0.00009 -0.00078 0.00093 D12 D13 D14 D15 D16 1 0.00006 -0.09114 0.21237 -0.08861 0.21491 RFO step: Lambda0=8.604176611D-03 Lambda=-1.21997108D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.02533539 RMS(Int)= 0.00018256 Iteration 2 RMS(Cart)= 0.00018701 RMS(Int)= 0.00004857 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07805 -0.01092 0.00000 -0.01494 -0.01496 2.06309 R2 2.07915 -0.00953 0.00000 -0.01339 -0.01342 2.06573 R3 2.61333 0.02324 0.00000 0.00441 0.00441 2.61774 R4 4.00366 -0.00423 0.00000 0.09455 0.09440 4.09806 R5 4.86713 -0.00139 0.00000 0.09381 0.09386 4.96099 R6 4.47536 -0.00106 0.00000 0.03084 0.03083 4.50620 R7 5.12437 0.00611 0.00000 0.10846 0.10845 5.23281 R8 4.54026 0.00066 0.00000 0.06951 0.06957 4.60983 R9 4.51660 0.00090 0.00000 0.07052 0.07058 4.58718 R10 2.07910 -0.00952 0.00000 -0.01337 -0.01340 2.06571 R11 2.07802 -0.01091 0.00000 -0.01492 -0.01495 2.06307 R12 5.12532 0.00610 0.00000 0.10830 0.10829 5.23361 R13 4.00532 -0.00424 0.00000 0.09425 0.09410 4.09943 R14 4.86889 -0.00139 0.00000 0.09362 0.09367 4.96256 R15 4.47589 -0.00105 0.00000 0.03075 0.03074 4.50664 R16 4.51781 0.00090 0.00000 0.07036 0.07042 4.58824 R17 4.54120 0.00065 0.00000 0.06936 0.06942 4.61062 R18 2.07659 -0.00678 0.00000 -0.01083 -0.01087 2.06573 R19 2.08017 -0.00990 0.00000 -0.01536 -0.01535 2.06482 R20 2.61136 0.01338 0.00000 0.00205 0.00206 2.61342 R21 2.08216 -0.00849 0.00000 -0.01129 -0.01129 2.07087 R22 2.64086 -0.00714 0.00000 0.00472 0.00473 2.64559 R23 2.61118 0.01345 0.00000 0.00212 0.00213 2.61331 R24 2.08214 -0.00848 0.00000 -0.01128 -0.01128 2.07086 R25 2.07654 -0.00676 0.00000 -0.01081 -0.01084 2.06570 R26 2.08014 -0.00990 0.00000 -0.01534 -0.01533 2.06480 A1 2.01157 -0.00085 0.00000 0.00037 0.00032 2.01190 A2 2.09459 -0.00132 0.00000 0.00241 0.00240 2.09699 A3 2.09420 -0.00174 0.00000 0.00267 0.00266 2.09686 A4 2.09430 -0.00173 0.00000 0.00264 0.00264 2.09693 A5 2.09472 -0.00132 0.00000 0.00237 0.00237 2.09709 A6 2.01167 -0.00085 0.00000 0.00035 0.00030 2.01197 A7 2.00241 -0.00048 0.00000 0.00091 0.00090 2.00331 A8 2.09450 -0.00075 0.00000 0.00200 0.00202 2.09652 A9 2.11605 -0.00204 0.00000 -0.00213 -0.00214 2.11391 A10 2.08839 -0.00175 0.00000 -0.00706 -0.00711 2.08128 A11 2.11497 0.00170 0.00000 0.00590 0.00580 2.12077 A12 2.06616 -0.00013 0.00000 -0.00235 -0.00242 2.06375 A13 2.11492 0.00172 0.00000 0.00592 0.00582 2.12074 A14 2.06620 -0.00015 0.00000 -0.00237 -0.00243 2.06376 A15 2.08840 -0.00176 0.00000 -0.00706 -0.00712 2.08129 A16 2.09457 -0.00074 0.00000 0.00197 0.00200 2.09657 A17 2.11612 -0.00203 0.00000 -0.00215 -0.00216 2.11396 A18 2.00247 -0.00049 0.00000 0.00089 0.00089 2.00336 D1 -2.69613 0.01017 0.00000 -0.01384 -0.01394 -2.71007 D2 0.00034 -0.00001 0.00000 -0.00008 -0.00008 0.00026 D3 -0.00052 0.00000 0.00000 0.00013 0.00013 -0.00039 D4 2.69595 -0.01017 0.00000 0.01388 0.01399 2.70994 D5 0.01090 -0.00564 0.00000 -0.03555 -0.03551 -0.02460 D6 -2.95101 -0.00443 0.00000 -0.01240 -0.01237 -2.96338 D7 -2.71617 0.00368 0.00000 -0.03794 -0.03793 -2.75411 D8 0.60510 0.00489 0.00000 -0.01480 -0.01480 0.59030 D9 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D10 2.96404 -0.00136 0.00000 -0.02330 -0.02334 2.94070 D11 -2.96422 0.00135 0.00000 0.02338 0.02342 -2.94079 D12 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00005 D13 2.95084 0.00442 0.00000 0.01247 0.01244 2.96328 D14 -0.60468 -0.00489 0.00000 0.01470 0.01470 -0.58998 D15 -0.01106 0.00563 0.00000 0.03560 0.03556 0.02450 D16 2.71660 -0.00368 0.00000 0.03783 0.03782 2.75442 Item Value Threshold Converged? Maximum Force 0.023237 0.000450 NO RMS Force 0.006248 0.000300 NO Maximum Displacement 0.059415 0.001800 NO RMS Displacement 0.025343 0.001200 NO Predicted change in Energy=-1.356968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014718 -0.030570 0.000943 2 1 0 0.017018 -0.029299 1.092679 3 1 0 1.002144 -0.017474 -0.467852 4 6 0 -1.077705 -0.526015 -0.691918 5 1 0 -0.956170 -0.905230 -1.709931 6 1 0 -1.940378 -0.916761 -0.148792 7 6 0 -0.024671 2.137492 -0.027160 8 1 0 0.821838 2.390481 0.616551 9 1 0 0.211333 2.079419 -1.092442 10 6 0 -1.318297 2.362327 0.407074 11 1 0 -1.482761 2.773699 1.409386 12 6 0 -2.422541 1.861981 -0.293106 13 6 0 -2.269150 1.120561 -1.450341 14 1 0 -3.405085 1.902623 0.190477 15 1 0 -3.126347 0.601444 -1.886973 16 1 0 -1.453440 1.324920 -2.148001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091739 0.000000 3 H 1.093138 1.845499 0.000000 4 C 1.385247 2.151727 2.152810 0.000000 5 H 2.152845 3.093375 2.483116 1.093126 0.000000 6 H 2.151780 2.481983 3.093372 1.091729 1.845522 7 C 2.168602 2.439418 2.427434 2.940247 3.599661 8 H 2.625244 2.594180 2.647014 3.718373 4.408575 9 H 2.384577 3.042895 2.326469 2.934336 3.263814 10 C 2.769085 2.823650 3.437062 3.099708 3.910214 11 H 3.477080 3.194752 4.182035 3.932894 4.852005 12 C 3.099750 3.383607 3.910417 2.769506 3.437309 13 C 2.940643 3.607727 3.600246 2.169322 2.427990 14 H 3.932965 4.032007 4.852199 3.477585 4.182436 15 H 3.718865 4.376861 4.409241 2.626072 2.647844 16 H 2.934417 3.807646 3.264172 2.384809 2.326532 6 7 8 9 10 6 H 0.000000 7 C 3.607380 0.000000 8 H 4.376464 1.093135 0.000000 9 H 3.807550 1.092656 1.841232 0.000000 10 C 3.383548 1.382960 2.150546 2.160637 0.000000 11 H 4.031976 2.143467 2.467107 3.100181 1.095858 12 C 2.823955 2.428254 3.410686 2.761071 1.399983 13 C 2.439837 2.845572 3.929242 2.683337 2.428187 14 H 3.195215 3.395546 4.276262 3.841304 2.147772 15 H 2.594753 3.929217 5.005642 3.735746 3.410632 16 H 3.042874 2.683211 3.735647 2.110674 2.760957 11 12 13 14 15 11 H 0.000000 12 C 2.147765 0.000000 13 C 3.395483 1.382904 0.000000 14 H 2.437179 1.095854 2.143420 0.000000 15 H 4.276219 2.150514 1.093123 2.467095 0.000000 16 H 3.841201 2.160608 1.092646 3.100183 1.841242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494661 0.691100 -0.244367 2 1 0 -1.351574 1.239590 -1.177416 3 1 0 -2.016863 1.239496 0.543996 4 6 0 -1.493393 -0.694146 -0.244420 5 1 0 -2.014253 -1.243619 0.544065 6 1 0 -1.349068 -1.242391 -1.177410 7 6 0 0.403333 1.423114 0.507037 8 1 0 0.302649 2.503044 0.370809 9 1 0 0.100440 1.055321 1.490338 10 6 0 1.274047 0.701377 -0.288911 11 1 0 1.841302 1.220685 -1.069580 12 6 0 1.275751 -0.698606 -0.288959 13 6 0 0.406857 -1.422455 0.506962 14 1 0 1.844226 -1.216492 -1.069680 15 1 0 0.308674 -2.502594 0.370661 16 1 0 0.102866 -1.055351 1.490170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3594659 3.7316167 2.3909718 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1974913855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573379. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.542577905 A.U. after 13 cycles Convg = 0.2561D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015273389 0.012857059 0.008371305 2 1 0.001365200 -0.004298337 -0.005498441 3 1 -0.003652647 -0.004596297 0.003103524 4 6 -0.017588674 -0.002017534 -0.012471576 5 1 0.001033681 -0.002473131 0.006071691 6 1 0.006426342 -0.002001797 -0.002285400 7 6 0.010802680 -0.012581500 -0.002007680 8 1 -0.002968325 0.002241863 -0.003711624 9 1 -0.001129215 0.003116679 0.005265791 10 6 -0.013719012 0.009390001 0.002720874 11 1 0.001211729 -0.002864594 -0.003676164 12 6 -0.004070745 0.013751083 0.008849814 13 6 0.006047298 -0.014763424 -0.005051531 14 1 0.004217473 -0.001497461 -0.001768056 15 1 0.002387030 0.004660397 -0.000316171 16 1 -0.005636206 0.001076994 0.002403646 ------------------------------------------------------------------- Cartesian Forces: Max 0.017588674 RMS 0.007118953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013254758 RMS 0.003657691 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03083 0.00297 0.01098 0.01798 0.01924 Eigenvalues --- 0.01930 0.02040 0.02132 0.02333 0.02384 Eigenvalues --- 0.02680 0.02701 0.02844 0.03192 0.03935 Eigenvalues --- 0.08826 0.10402 0.10597 0.10815 0.10877 Eigenvalues --- 0.11251 0.12680 0.13083 0.13435 0.14281 Eigenvalues --- 0.16123 0.17387 0.20561 0.31255 0.31627 Eigenvalues --- 0.32453 0.32515 0.32994 0.33030 0.33550 Eigenvalues --- 0.33774 0.34205 0.36192 0.37783 0.50184 Eigenvalues --- 0.51430 0.532311000.000001000.000001000.00000 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 -0.00838 -0.00664 -0.11195 0.40266 0.22448 R6 R7 R8 R9 R10 1 0.11209 0.16949 0.10722 0.09567 -0.00663 R11 R12 R13 R14 R15 1 -0.00835 0.16948 0.40237 0.22446 0.11185 R16 R17 R18 R19 R20 1 0.09559 0.10706 -0.01351 -0.01110 -0.08854 R21 R22 R23 R24 R25 1 0.00136 0.07808 -0.08845 0.00136 -0.01350 R26 A1 A2 A3 A4 1 -0.01109 0.00573 0.05100 0.05535 0.05527 A5 A6 A7 A8 A9 1 0.05092 0.00568 0.01253 0.04398 0.04987 A10 A11 A12 A13 A14 1 -0.00885 0.03621 -0.02681 0.03618 -0.02681 A15 A16 A17 A18 D1 1 -0.00882 0.04389 0.04976 0.01253 -0.29804 D2 D3 D4 D5 D6 1 0.00001 0.00004 0.29809 0.09191 0.09195 D7 D8 D9 D10 D11 1 -0.21223 -0.21220 0.00007 0.00195 -0.00182 D12 D13 D14 D15 D16 1 0.00006 -0.09175 0.21217 -0.09171 0.21221 RFO step: Lambda0=4.212906700D-03 Lambda=-5.99819102D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.02623185 RMS(Int)= 0.00017010 Iteration 2 RMS(Cart)= 0.00018211 RMS(Int)= 0.00003213 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06309 -0.00586 0.00000 -0.00902 -0.00904 2.05405 R2 2.06573 -0.00513 0.00000 -0.00819 -0.00821 2.05752 R3 2.61774 0.01325 0.00000 0.00093 0.00093 2.61866 R4 4.09806 -0.00306 0.00000 0.08787 0.08780 4.18586 R5 4.96099 -0.00057 0.00000 0.09940 0.09943 5.06042 R6 4.50620 -0.00074 0.00000 0.03258 0.03256 4.53876 R7 5.23281 0.00399 0.00000 0.10492 0.10490 5.33771 R8 4.60983 0.00077 0.00000 0.07491 0.07495 4.68478 R9 4.58718 0.00098 0.00000 0.07726 0.07730 4.66449 R10 2.06571 -0.00512 0.00000 -0.00817 -0.00819 2.05752 R11 2.06307 -0.00585 0.00000 -0.00900 -0.00902 2.05405 R12 5.23361 0.00399 0.00000 0.10474 0.10473 5.33833 R13 4.09943 -0.00307 0.00000 0.08755 0.08747 4.18690 R14 4.96256 -0.00057 0.00000 0.09915 0.09917 5.06173 R15 4.50664 -0.00074 0.00000 0.03244 0.03243 4.53907 R16 4.58824 0.00098 0.00000 0.07707 0.07712 4.66535 R17 4.61062 0.00077 0.00000 0.07474 0.07478 4.68540 R18 2.06573 -0.00363 0.00000 -0.00686 -0.00687 2.05885 R19 2.06482 -0.00523 0.00000 -0.00998 -0.00997 2.05485 R20 2.61342 0.00775 0.00000 -0.00001 0.00000 2.61342 R21 2.07087 -0.00462 0.00000 -0.00746 -0.00746 2.06341 R22 2.64559 -0.00414 0.00000 0.00602 0.00603 2.65161 R23 2.61331 0.00778 0.00000 0.00004 0.00005 2.61336 R24 2.07086 -0.00462 0.00000 -0.00745 -0.00745 2.06341 R25 2.06570 -0.00362 0.00000 -0.00685 -0.00686 2.05884 R26 2.06480 -0.00523 0.00000 -0.00997 -0.00996 2.05484 A1 2.01190 -0.00043 0.00000 -0.00015 -0.00016 2.01173 A2 2.09699 -0.00090 0.00000 0.00074 0.00075 2.09775 A3 2.09686 -0.00117 0.00000 0.00061 0.00063 2.09749 A4 2.09693 -0.00116 0.00000 0.00059 0.00061 2.09754 A5 2.09709 -0.00090 0.00000 0.00070 0.00072 2.09781 A6 2.01197 -0.00043 0.00000 -0.00017 -0.00018 2.01178 A7 2.00331 -0.00030 0.00000 -0.00065 -0.00066 2.00265 A8 2.09652 -0.00056 0.00000 0.00045 0.00045 2.09697 A9 2.11391 -0.00138 0.00000 -0.00284 -0.00286 2.11105 A10 2.08128 -0.00097 0.00000 -0.00563 -0.00569 2.07559 A11 2.12077 0.00082 0.00000 0.00470 0.00462 2.12539 A12 2.06375 -0.00001 0.00000 -0.00272 -0.00278 2.06096 A13 2.12074 0.00084 0.00000 0.00472 0.00465 2.12539 A14 2.06376 -0.00002 0.00000 -0.00274 -0.00280 2.06096 A15 2.08129 -0.00097 0.00000 -0.00563 -0.00568 2.07560 A16 2.09657 -0.00056 0.00000 0.00043 0.00043 2.09699 A17 2.11396 -0.00138 0.00000 -0.00286 -0.00288 2.11108 A18 2.00336 -0.00031 0.00000 -0.00065 -0.00067 2.00269 D1 -2.71007 0.00671 0.00000 -0.00301 -0.00307 -2.71315 D2 0.00026 0.00000 0.00000 -0.00007 -0.00007 0.00020 D3 -0.00039 0.00000 0.00000 0.00012 0.00012 -0.00028 D4 2.70994 -0.00671 0.00000 0.00305 0.00312 2.71306 D5 -0.02460 -0.00386 0.00000 -0.03960 -0.03958 -0.06419 D6 -2.96338 -0.00298 0.00000 -0.01818 -0.01817 -2.98155 D7 -2.75411 0.00257 0.00000 -0.03085 -0.03084 -2.78495 D8 0.59030 0.00345 0.00000 -0.00943 -0.00943 0.58087 D9 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D10 2.94070 -0.00098 0.00000 -0.02149 -0.02151 2.91919 D11 -2.94079 0.00097 0.00000 0.02157 0.02159 -2.91920 D12 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00002 D13 2.96328 0.00298 0.00000 0.01827 0.01826 2.98155 D14 -0.58998 -0.00345 0.00000 0.00937 0.00937 -0.58062 D15 0.02450 0.00385 0.00000 0.03965 0.03963 0.06413 D16 2.75442 -0.00257 0.00000 0.03075 0.03073 2.78516 Item Value Threshold Converged? Maximum Force 0.013255 0.000450 NO RMS Force 0.003658 0.000300 NO Maximum Displacement 0.065560 0.001800 NO RMS Displacement 0.026240 0.001200 NO Predicted change in Energy=-7.982614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028358 -0.059703 0.000695 2 1 0 0.033402 -0.062515 1.087638 3 1 0 1.010657 -0.039234 -0.468499 4 6 0 -1.064473 -0.555279 -0.692410 5 1 0 -0.945529 -0.926046 -1.709194 6 1 0 -1.921710 -0.948915 -0.152350 7 6 0 -0.028007 2.154546 -0.019931 8 1 0 0.812182 2.425174 0.618699 9 1 0 0.210622 2.078457 -1.078071 10 6 0 -1.324319 2.387249 0.401979 11 1 0 -1.489600 2.787652 1.404292 12 6 0 -2.431058 1.885726 -0.299801 13 6 0 -2.283579 1.132472 -1.450175 14 1 0 -3.407235 1.918684 0.188319 15 1 0 -3.145192 0.631898 -1.890680 16 1 0 -1.464017 1.319435 -2.139917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.088795 1.837697 0.000000 4 C 1.385737 2.148654 2.150024 0.000000 5 H 2.150052 3.086464 2.480408 1.088791 0.000000 6 H 2.148693 2.479060 3.086461 1.086954 1.837720 7 C 2.215063 2.479080 2.468341 2.978194 3.631185 8 H 2.677858 2.648583 2.700870 3.758183 4.442894 9 H 2.401809 3.050485 2.344408 2.951468 3.280555 10 C 2.824596 2.883553 3.478171 3.150187 3.946956 11 H 3.518766 3.247038 4.213065 3.968889 4.876614 12 C 3.150194 3.434268 3.947067 2.824925 3.478397 13 C 2.978482 3.638254 3.631608 2.215611 2.468798 14 H 3.968944 4.070860 4.876743 3.519192 4.213436 15 H 3.758594 4.410901 4.443433 2.678550 2.701600 16 H 2.951512 3.816957 3.280798 2.401971 2.344470 6 7 8 9 10 6 H 0.000000 7 C 3.638009 0.000000 8 H 4.410573 1.089498 0.000000 9 H 3.816907 1.087379 1.833334 0.000000 10 C 3.434261 1.382962 2.147799 2.154518 0.000000 11 H 4.070846 2.136700 2.459013 3.091252 1.091912 12 C 2.883811 2.434183 3.413686 2.760675 1.403173 13 C 2.479409 2.859692 3.941453 2.693397 2.434157 14 H 3.247455 3.393844 4.271444 3.836425 2.145633 15 H 2.649088 3.941446 5.017333 3.743575 3.413667 16 H 3.050462 2.693301 3.743488 2.123216 2.760612 11 12 13 14 15 11 H 0.000000 12 C 2.145635 0.000000 13 C 3.393819 1.382932 0.000000 14 H 2.431259 1.091910 2.136679 0.000000 15 H 4.271429 2.147782 1.089493 2.459009 0.000000 16 H 3.836370 2.154502 1.087374 3.091259 1.833351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530249 0.692010 -0.237000 2 1 0 -1.400183 1.238724 -1.167411 3 1 0 -2.036752 1.239065 0.556512 4 6 0 -1.529598 -0.693727 -0.237033 5 1 0 -2.035348 -1.241343 0.556566 6 1 0 -1.398842 -1.240336 -1.167404 7 6 0 0.423564 1.430015 0.500880 8 1 0 0.339998 2.508783 0.373276 9 1 0 0.112689 1.061574 1.475560 10 6 0 1.293827 0.702383 -0.290181 11 1 0 1.845594 1.216839 -1.079586 12 6 0 1.294817 -0.700789 -0.290220 13 6 0 0.425624 -1.429676 0.500811 14 1 0 1.847323 -1.214419 -1.079643 15 1 0 0.343558 -2.508549 0.373163 16 1 0 0.114060 -1.061642 1.475419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3471112 3.6133834 2.3324140 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8359907861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573379. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543381573 A.U. after 13 cycles Convg = 0.2488D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006989138 0.006632187 0.003648279 2 1 0.000722441 -0.002547862 -0.002194436 3 1 -0.001320133 -0.002752663 0.001332507 4 6 -0.008330561 -0.000295923 -0.006067179 5 1 0.000822010 -0.001780829 0.002690633 6 1 0.002991542 -0.001517934 -0.000755282 7 6 0.004764673 -0.006798957 -0.000417957 8 1 -0.001182162 0.001516804 -0.001759704 9 1 -0.000420243 0.001793907 0.002063205 10 6 -0.006662388 0.004956673 0.001046807 11 1 0.000520632 -0.001250873 -0.001549644 12 6 -0.001984029 0.007070783 0.004017711 13 6 0.003004273 -0.007609292 -0.001546704 14 1 0.001799449 -0.000669621 -0.000738161 15 1 0.000823051 0.002418187 -0.000488868 16 1 -0.002537694 0.000835413 0.000718792 ------------------------------------------------------------------- Cartesian Forces: Max 0.008330561 RMS 0.003458554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006301482 RMS 0.001783372 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02868 0.00297 0.01098 0.01797 0.01872 Eigenvalues --- 0.01930 0.01949 0.02132 0.02335 0.02383 Eigenvalues --- 0.02675 0.02701 0.02845 0.03192 0.03859 Eigenvalues --- 0.08824 0.10400 0.10596 0.10814 0.10874 Eigenvalues --- 0.11248 0.12679 0.13077 0.13431 0.14279 Eigenvalues --- 0.16120 0.17382 0.20560 0.31244 0.31610 Eigenvalues --- 0.32452 0.32511 0.32993 0.33048 0.33548 Eigenvalues --- 0.33769 0.34203 0.36177 0.37782 0.50179 Eigenvalues --- 0.51429 0.532241000.000001000.000001000.00000 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 -0.00805 -0.00635 -0.11051 0.40184 0.22344 R6 R7 R8 R9 R10 1 0.10927 0.17278 0.10725 0.09566 -0.00633 R11 R12 R13 R14 R15 1 -0.00803 0.17278 0.40161 0.22342 0.10907 R16 R17 R18 R19 R20 1 0.09558 0.10710 -0.01348 -0.00973 -0.08752 R21 R22 R23 R24 R25 1 0.00185 0.07764 -0.08745 0.00185 -0.01347 R26 A1 A2 A3 A4 1 -0.00972 0.00592 0.05082 0.05496 0.05490 A5 A6 A7 A8 A9 1 0.05077 0.00589 0.01338 0.04564 0.05057 A10 A11 A12 A13 A14 1 -0.00775 0.03595 -0.02665 0.03593 -0.02664 A15 A16 A17 A18 D1 1 -0.00774 0.04558 0.05049 0.01338 -0.29983 D2 D3 D4 D5 D6 1 0.00002 0.00002 0.29987 0.09818 0.09363 D7 D8 D9 D10 D11 1 -0.20783 -0.21239 0.00005 0.00680 -0.00671 D12 D13 D14 D15 D16 1 0.00003 -0.09348 0.21237 -0.09802 0.20783 RFO step: Lambda0=1.410981064D-03 Lambda=-2.21305028D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.02804178 RMS(Int)= 0.00018273 Iteration 2 RMS(Cart)= 0.00018646 RMS(Int)= 0.00002804 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 -0.00247 0.00000 -0.00442 -0.00444 2.04962 R2 2.05752 -0.00216 0.00000 -0.00407 -0.00408 2.05344 R3 2.61866 0.00630 0.00000 -0.00037 -0.00037 2.61829 R4 4.18586 -0.00178 0.00000 0.08147 0.08145 4.26731 R5 5.06042 -0.00009 0.00000 0.10338 0.10338 5.16379 R6 4.53876 -0.00044 0.00000 0.03309 0.03306 4.57182 R7 5.33771 0.00223 0.00000 0.10250 0.10247 5.44018 R8 4.68478 0.00063 0.00000 0.08015 0.08019 4.76497 R9 4.66449 0.00077 0.00000 0.08420 0.08424 4.74873 R10 2.05752 -0.00216 0.00000 -0.00406 -0.00408 2.05344 R11 2.05405 -0.00247 0.00000 -0.00441 -0.00443 2.04961 R12 5.33833 0.00222 0.00000 0.10221 0.10217 5.44051 R13 4.18690 -0.00179 0.00000 0.08099 0.08097 4.26786 R14 5.06173 -0.00010 0.00000 0.10285 0.10285 5.16457 R15 4.53907 -0.00044 0.00000 0.03293 0.03290 4.57196 R16 4.66535 0.00077 0.00000 0.08386 0.08389 4.74925 R17 4.68540 0.00063 0.00000 0.07991 0.07995 4.76535 R18 2.05885 -0.00151 0.00000 -0.00356 -0.00356 2.05529 R19 2.05485 -0.00205 0.00000 -0.00530 -0.00529 2.04956 R20 2.61342 0.00377 0.00000 -0.00055 -0.00053 2.61289 R21 2.06341 -0.00196 0.00000 -0.00438 -0.00438 2.05903 R22 2.65161 -0.00197 0.00000 0.00622 0.00623 2.65784 R23 2.61336 0.00378 0.00000 -0.00051 -0.00049 2.61287 R24 2.06341 -0.00196 0.00000 -0.00438 -0.00438 2.05903 R25 2.05884 -0.00151 0.00000 -0.00356 -0.00356 2.05529 R26 2.05484 -0.00205 0.00000 -0.00530 -0.00529 2.04955 A1 2.01173 -0.00018 0.00000 -0.00051 -0.00053 2.01120 A2 2.09775 -0.00052 0.00000 -0.00095 -0.00094 2.09681 A3 2.09749 -0.00067 0.00000 -0.00159 -0.00158 2.09590 A4 2.09754 -0.00067 0.00000 -0.00162 -0.00162 2.09592 A5 2.09781 -0.00052 0.00000 -0.00099 -0.00098 2.09683 A6 2.01178 -0.00017 0.00000 -0.00053 -0.00055 2.01123 A7 2.00265 -0.00020 0.00000 -0.00225 -0.00230 2.00035 A8 2.09697 -0.00033 0.00000 -0.00090 -0.00095 2.09602 A9 2.11105 -0.00077 0.00000 -0.00343 -0.00349 2.10756 A10 2.07559 -0.00041 0.00000 -0.00376 -0.00378 2.07181 A11 2.12539 0.00032 0.00000 0.00382 0.00378 2.12917 A12 2.06096 0.00000 0.00000 -0.00269 -0.00272 2.05825 A13 2.12539 0.00033 0.00000 0.00383 0.00379 2.12918 A14 2.06096 0.00000 0.00000 -0.00270 -0.00272 2.05824 A15 2.07560 -0.00041 0.00000 -0.00377 -0.00379 2.07182 A16 2.09699 -0.00033 0.00000 -0.00092 -0.00097 2.09602 A17 2.11108 -0.00076 0.00000 -0.00344 -0.00350 2.10757 A18 2.00269 -0.00020 0.00000 -0.00227 -0.00232 2.00037 D1 -2.71315 0.00368 0.00000 0.00845 0.00838 -2.70477 D2 0.00020 0.00000 0.00000 -0.00010 -0.00010 0.00010 D3 -0.00028 0.00000 0.00000 0.00019 0.00019 -0.00009 D4 2.71306 -0.00368 0.00000 -0.00836 -0.00829 2.70477 D5 -0.06419 -0.00210 0.00000 -0.03730 -0.03730 -0.10148 D6 -2.98155 -0.00166 0.00000 -0.02320 -0.02319 -3.00474 D7 -2.78495 0.00153 0.00000 -0.01860 -0.01859 -2.80354 D8 0.58087 0.00197 0.00000 -0.00450 -0.00448 0.57639 D9 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D10 2.91919 -0.00049 0.00000 -0.01410 -0.01412 2.90507 D11 -2.91920 0.00048 0.00000 0.01416 0.01418 -2.90502 D12 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D13 2.98155 0.00166 0.00000 0.02324 0.02323 3.00477 D14 -0.58062 -0.00197 0.00000 0.00438 0.00436 -0.57626 D15 0.06413 0.00210 0.00000 0.03735 0.03734 0.10147 D16 2.78516 -0.00153 0.00000 0.01848 0.01847 2.80363 Item Value Threshold Converged? Maximum Force 0.006301 0.000450 NO RMS Force 0.001783 0.000300 NO Maximum Displacement 0.072038 0.001800 NO RMS Displacement 0.028068 0.001200 NO Predicted change in Energy=-4.304831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041922 -0.087656 -0.000993 2 1 0 0.050543 -0.100635 1.083504 3 1 0 1.021013 -0.065202 -0.471792 4 6 0 -1.050810 -0.583076 -0.693972 5 1 0 -0.930990 -0.950103 -1.709701 6 1 0 -1.901208 -0.985413 -0.154228 7 6 0 -0.032526 2.169258 -0.011351 8 1 0 0.802448 2.462160 0.621047 9 1 0 0.208783 2.078762 -1.064865 10 6 0 -1.330762 2.411105 0.398409 11 1 0 -1.498310 2.808405 1.399054 12 6 0 -2.440073 1.908365 -0.305035 13 6 0 -2.297417 1.142815 -1.447562 14 1 0 -3.412654 1.940866 0.185107 15 1 0 -3.165383 0.663977 -1.895051 16 1 0 -1.474071 1.315972 -2.131978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084610 0.000000 3 H 1.086634 1.833580 0.000000 4 C 1.385540 2.145960 2.147092 0.000000 5 H 2.147104 3.080097 2.475032 1.086634 0.000000 6 H 2.145974 2.474701 3.080099 1.084609 1.833594 7 C 2.258165 2.521512 2.512919 3.013007 3.663611 8 H 2.732562 2.710563 2.762178 3.799644 4.481153 9 H 2.419304 3.064360 2.368129 2.968083 3.299836 10 C 2.878818 2.947236 3.524230 3.199498 3.987689 11 H 3.566457 3.310744 4.254958 4.010381 4.910457 12 C 3.199507 3.488164 3.987717 2.878993 3.524380 13 C 3.013159 3.669520 3.663796 2.258456 2.513193 14 H 4.010441 4.119293 4.910522 3.566703 4.255191 15 H 3.799897 4.449562 4.481437 2.732975 2.762629 16 H 2.968081 3.830216 3.299895 2.419379 2.368196 6 7 8 9 10 6 H 0.000000 7 C 3.669378 0.000000 8 H 4.449333 1.087612 0.000000 9 H 3.830208 1.084579 1.828040 0.000000 10 C 3.488144 1.382682 2.145404 2.149842 0.000000 11 H 4.119231 2.132199 2.453297 3.085035 1.089592 12 C 2.947383 2.439384 3.417346 2.760944 1.406467 13 C 2.521714 2.871588 3.953349 2.702497 2.439383 14 H 3.311000 3.393527 4.269528 3.833569 2.144970 15 H 2.710920 3.953352 5.030695 3.751776 3.417345 16 H 3.064362 2.702445 3.751723 2.133677 2.760925 11 12 13 14 15 11 H 0.000000 12 C 2.144973 0.000000 13 C 3.393521 1.382673 0.000000 14 H 2.427139 1.089592 2.132193 0.000000 15 H 4.269524 2.145397 1.087611 2.453293 0.000000 16 H 3.833553 2.149839 1.084577 3.085041 1.828051 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564339 0.692393 -0.230003 2 1 0 -1.450891 1.237008 -1.161079 3 1 0 -2.062510 1.237013 0.567486 4 6 0 -1.564070 -0.693147 -0.230038 5 1 0 -2.061949 -1.238019 0.567460 6 1 0 -1.450320 -1.237693 -1.161116 7 6 0 0.441436 1.435861 0.493484 8 1 0 0.378616 2.515394 0.377031 9 1 0 0.123367 1.066815 1.462477 10 6 0 1.313823 0.703590 -0.290435 11 1 0 1.858873 1.214109 -1.083846 12 6 0 1.314273 -0.702877 -0.290447 13 6 0 0.442363 -1.435726 0.493447 14 1 0 1.859687 -1.213030 -1.083844 15 1 0 0.380262 -2.515300 0.376991 16 1 0 0.123950 -1.066862 1.462394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3391819 3.5008807 2.2765577 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4950158388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573379. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543830724 A.U. after 13 cycles Convg = 0.2718D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001509762 0.001512617 0.000717089 2 1 0.000211940 -0.000776615 -0.000413135 3 1 -0.000172322 -0.000836788 0.000286752 4 6 -0.001789836 0.000022948 -0.001374710 5 1 0.000285995 -0.000626335 0.000578163 6 1 0.000711902 -0.000549208 -0.000096765 7 6 0.000886524 -0.001597069 0.000026527 8 1 -0.000190784 0.000489756 -0.000411796 9 1 -0.000026441 0.000487303 0.000352078 10 6 -0.001592312 0.001236617 0.000184237 11 1 0.000088746 -0.000191370 -0.000287054 12 6 -0.000451147 0.001750777 0.000908030 13 6 0.000665516 -0.001699383 -0.000116478 14 1 0.000312310 -0.000090277 -0.000145127 15 1 0.000097162 0.000615479 -0.000229485 16 1 -0.000547016 0.000251549 0.000021673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789836 RMS 0.000792826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001398544 RMS 0.000431663 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.02757 0.00297 0.01098 0.01756 0.01797 Eigenvalues --- 0.01930 0.01956 0.02132 0.02337 0.02383 Eigenvalues --- 0.02672 0.02701 0.02845 0.03191 0.03804 Eigenvalues --- 0.08821 0.10396 0.10594 0.10812 0.10869 Eigenvalues --- 0.11245 0.12679 0.13072 0.13427 0.14276 Eigenvalues --- 0.16114 0.17372 0.20557 0.31228 0.31586 Eigenvalues --- 0.32450 0.32506 0.32992 0.33041 0.33547 Eigenvalues --- 0.33758 0.34200 0.36160 0.37779 0.50169 Eigenvalues --- 0.51425 0.532191000.000001000.000001000.00000 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 -0.00869 -0.00683 -0.10983 0.40111 0.22106 R6 R7 R8 R9 R10 1 0.10664 0.17420 0.10611 0.09407 -0.00682 R11 R12 R13 R14 R15 1 -0.00867 0.17423 0.40094 0.22104 0.10648 R16 R17 R18 R19 R20 1 0.09399 0.10595 -0.01408 -0.00976 -0.08714 R21 R22 R23 R24 R25 1 0.00184 0.07717 -0.08707 0.00184 -0.01406 R26 A1 A2 A3 A4 1 -0.00975 0.00663 0.05195 0.05620 0.05618 A5 A6 A7 A8 A9 1 0.05193 0.00663 0.01506 0.04815 0.05266 A10 A11 A12 A13 A14 1 -0.00714 0.03551 -0.02624 0.03549 -0.02623 A15 A16 A17 A18 D1 1 -0.00713 0.04811 0.05261 0.01507 -0.30152 D2 D3 D4 D5 D6 1 0.00002 -0.00002 0.30152 0.10222 0.09551 D7 D8 D9 D10 D11 1 -0.20609 -0.21280 0.00003 0.00908 -0.00904 D12 D13 D14 D15 D16 1 0.00002 -0.09540 0.21280 -0.10209 0.20610 RFO step: Lambda0=9.283866705D-05 Lambda=-2.15982606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01241385 RMS(Int)= 0.00003828 Iteration 2 RMS(Cart)= 0.00003648 RMS(Int)= 0.00001014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04962 -0.00052 0.00000 -0.00069 -0.00070 2.04892 R2 2.05344 -0.00043 0.00000 -0.00058 -0.00059 2.05285 R3 2.61829 0.00140 0.00000 0.00044 0.00044 2.61873 R4 4.26731 -0.00045 0.00000 0.02774 0.02774 4.29506 R5 5.16379 0.00006 0.00000 0.04032 0.04032 5.20411 R6 4.57182 -0.00014 0.00000 0.01158 0.01157 4.58339 R7 5.44018 0.00069 0.00000 0.03984 0.03983 5.48001 R8 4.76497 0.00027 0.00000 0.03379 0.03380 4.79877 R9 4.74873 0.00031 0.00000 0.03600 0.03601 4.78474 R10 2.05344 -0.00043 0.00000 -0.00058 -0.00059 2.05285 R11 2.04961 -0.00052 0.00000 -0.00069 -0.00069 2.04892 R12 5.44051 0.00069 0.00000 0.03961 0.03960 5.48011 R13 4.26786 -0.00045 0.00000 0.02734 0.02735 4.29521 R14 5.16457 0.00005 0.00000 0.03980 0.03980 5.20437 R15 4.57196 -0.00014 0.00000 0.01146 0.01146 4.58342 R16 4.74925 0.00031 0.00000 0.03565 0.03566 4.78491 R17 4.76535 0.00027 0.00000 0.03356 0.03357 4.79892 R18 2.05529 -0.00029 0.00000 -0.00050 -0.00050 2.05479 R19 2.04956 -0.00034 0.00000 -0.00094 -0.00094 2.04862 R20 2.61289 0.00086 0.00000 0.00042 0.00042 2.61332 R21 2.05903 -0.00035 0.00000 -0.00090 -0.00090 2.05813 R22 2.65784 -0.00049 0.00000 0.00168 0.00168 2.65952 R23 2.61287 0.00087 0.00000 0.00043 0.00044 2.61331 R24 2.05903 -0.00035 0.00000 -0.00090 -0.00090 2.05813 R25 2.05529 -0.00029 0.00000 -0.00050 -0.00050 2.05479 R26 2.04955 -0.00034 0.00000 -0.00094 -0.00094 2.04862 A1 2.01120 -0.00006 0.00000 -0.00085 -0.00087 2.01033 A2 2.09681 -0.00014 0.00000 -0.00134 -0.00135 2.09545 A3 2.09590 -0.00018 0.00000 -0.00166 -0.00167 2.09424 A4 2.09592 -0.00018 0.00000 -0.00168 -0.00169 2.09424 A5 2.09683 -0.00014 0.00000 -0.00136 -0.00138 2.09545 A6 2.01123 -0.00006 0.00000 -0.00087 -0.00089 2.01033 A7 2.00035 -0.00010 0.00000 -0.00186 -0.00188 1.99847 A8 2.09602 -0.00009 0.00000 -0.00112 -0.00115 2.09487 A9 2.10756 -0.00018 0.00000 -0.00160 -0.00163 2.10594 A10 2.07181 -0.00006 0.00000 -0.00067 -0.00067 2.07114 A11 2.12917 0.00004 0.00000 0.00094 0.00094 2.13011 A12 2.05825 0.00001 0.00000 -0.00051 -0.00051 2.05774 A13 2.12918 0.00004 0.00000 0.00093 0.00093 2.13011 A14 2.05824 0.00000 0.00000 -0.00051 -0.00051 2.05774 A15 2.07182 -0.00006 0.00000 -0.00068 -0.00068 2.07114 A16 2.09602 -0.00009 0.00000 -0.00113 -0.00115 2.09487 A17 2.10757 -0.00018 0.00000 -0.00161 -0.00164 2.10594 A18 2.00037 -0.00010 0.00000 -0.00188 -0.00190 1.99847 D1 -2.70477 0.00100 0.00000 0.01036 0.01034 -2.69443 D2 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D3 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D4 2.70477 -0.00100 0.00000 -0.01036 -0.01034 2.69443 D5 -0.10148 -0.00053 0.00000 -0.01254 -0.01254 -0.11402 D6 -3.00474 -0.00046 0.00000 -0.01125 -0.01125 -3.01599 D7 -2.80354 0.00047 0.00000 -0.00004 -0.00004 -2.80357 D8 0.57639 0.00053 0.00000 0.00125 0.00125 0.57764 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D10 2.90507 -0.00007 0.00000 -0.00132 -0.00132 2.90375 D11 -2.90502 0.00007 0.00000 0.00131 0.00132 -2.90371 D12 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D13 3.00477 0.00046 0.00000 0.01124 0.01123 3.01601 D14 -0.57626 -0.00053 0.00000 -0.00136 -0.00136 -0.57762 D15 0.10147 0.00052 0.00000 0.01256 0.01256 0.11403 D16 2.80363 -0.00047 0.00000 -0.00004 -0.00004 2.80359 Item Value Threshold Converged? Maximum Force 0.001399 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.034154 0.001800 NO RMS Displacement 0.012425 0.001200 NO Predicted change in Energy=-6.254689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047546 -0.097763 -0.002473 2 1 0 0.058267 -0.118709 1.081514 3 1 0 1.025934 -0.077491 -0.474114 4 6 0 -1.045408 -0.593191 -0.695556 5 1 0 -0.923564 -0.961182 -1.710365 6 1 0 -1.891398 -1.002467 -0.154840 7 6 0 -0.034984 2.173580 -0.007183 8 1 0 0.798163 2.477199 0.622106 9 1 0 0.207464 2.079305 -1.059592 10 6 0 -1.334015 2.420248 0.397912 11 1 0 -1.502734 2.821065 1.396436 12 6 0 -2.444011 1.917157 -0.305978 13 6 0 -2.302446 1.145864 -1.445055 14 1 0 -3.416622 1.953643 0.182759 15 1 0 -3.173526 0.677083 -1.896483 16 1 0 -1.478160 1.315258 -2.128495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084242 0.000000 3 H 1.086324 1.832499 0.000000 4 C 1.385772 2.145043 2.146029 0.000000 5 H 2.146029 3.077066 2.471794 1.086324 0.000000 6 H 2.145043 2.472002 3.077067 1.084242 1.832502 7 C 2.272847 2.539399 2.531974 3.024870 3.676566 8 H 2.753899 2.738109 2.789269 3.816057 4.497469 9 H 2.425428 3.072110 2.380010 2.973961 3.308668 10 C 2.899897 2.975242 3.545207 3.218662 4.005917 11 H 3.588854 3.343377 4.277235 4.030226 4.928797 12 C 3.218676 3.511591 4.005921 2.899950 3.545264 13 C 3.024916 3.681801 3.676607 2.272929 2.532064 14 H 4.030265 4.144545 4.928822 3.588935 4.277319 15 H 3.816145 4.466120 4.497552 2.754034 2.789422 16 H 2.973950 3.836798 3.308657 2.425441 2.380039 6 7 8 9 10 6 H 0.000000 7 C 3.681760 0.000000 8 H 4.466035 1.087347 0.000000 9 H 3.836811 1.084082 1.826295 0.000000 10 C 3.511580 1.382907 2.144689 2.148655 0.000000 11 H 4.144504 2.131590 2.451930 3.083352 1.089114 12 C 2.975303 2.440992 3.418578 2.761257 1.407356 13 C 2.539477 2.874902 3.957194 2.705465 2.440992 14 H 3.343481 3.394102 4.269842 3.833174 2.145055 15 H 2.738258 3.957197 5.035675 3.754690 3.418578 16 H 3.072121 2.705446 3.754672 2.137205 2.761252 11 12 13 14 15 11 H 0.000000 12 C 2.145056 0.000000 13 C 3.394098 1.382906 0.000000 14 H 2.426602 1.089114 2.131589 0.000000 15 H 4.269838 2.144687 1.087347 2.451928 0.000000 16 H 3.833170 2.148655 1.084082 3.083353 1.826297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576900 0.692773 -0.227344 2 1 0 -1.472740 1.235906 -1.159941 3 1 0 -2.075460 1.235743 0.570603 4 6 0 -1.576815 -0.692999 -0.227362 5 1 0 -2.075306 -1.236051 0.570573 6 1 0 -1.472578 -1.236096 -1.159971 7 6 0 0.447173 1.437471 0.489862 8 1 0 0.394254 2.517852 0.378952 9 1 0 0.126757 1.068597 1.457591 10 6 0 1.322297 0.703784 -0.290069 11 1 0 1.869648 1.213461 -1.081781 12 6 0 1.322437 -0.703572 -0.290067 13 6 0 0.447447 -1.437431 0.489850 14 1 0 1.869909 -1.213142 -1.081762 15 1 0 0.394759 -2.517823 0.378952 16 1 0 0.126921 -1.068608 1.457562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392049 3.4580952 2.2553604 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9757563810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573379. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543896448 A.U. after 11 cycles Convg = 0.5188D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040952 -0.000068472 0.000016858 2 1 0.000024204 -0.000025033 -0.000048557 3 1 -0.000019198 -0.000015207 0.000035954 4 6 0.000015562 -0.000080843 0.000000903 5 1 -0.000016041 -0.000012095 0.000038159 6 1 0.000045827 -0.000014027 -0.000034948 7 6 -0.000030222 0.000083660 -0.000021905 8 1 -0.000014183 -0.000012060 -0.000030653 9 1 0.000011352 -0.000011645 0.000043931 10 6 -0.000049301 0.000043421 -0.000005061 11 1 0.000005801 -0.000007498 -0.000009636 12 6 -0.000007503 0.000060186 0.000021391 13 6 -0.000021444 0.000088231 -0.000017631 14 1 0.000010426 -0.000005872 -0.000006518 15 1 0.000035020 0.000008316 0.000000650 16 1 -0.000031251 -0.000031065 0.000017061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088231 RMS 0.000034482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063216 RMS 0.000024536 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.02801 0.00297 0.01098 0.01768 0.01797 Eigenvalues --- 0.01930 0.01959 0.02132 0.02337 0.02383 Eigenvalues --- 0.02670 0.02701 0.02842 0.03191 0.03777 Eigenvalues --- 0.08819 0.10394 0.10592 0.10810 0.10861 Eigenvalues --- 0.11242 0.12678 0.13072 0.13424 0.14274 Eigenvalues --- 0.16112 0.17367 0.20555 0.31223 0.31576 Eigenvalues --- 0.32445 0.32505 0.32991 0.33021 0.33546 Eigenvalues --- 0.33750 0.34199 0.36157 0.37778 0.50161 Eigenvalues --- 0.51423 0.532151000.000001000.000001000.00000 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 -0.00936 -0.00730 -0.10941 0.40140 0.22134 R6 R7 R8 R9 R10 1 0.10523 0.17841 0.10903 0.09589 -0.00728 R11 R12 R13 R14 R15 1 -0.00934 0.17838 0.40122 0.22115 0.10509 R16 R17 R18 R19 R20 1 0.09571 0.10875 -0.01461 -0.01026 -0.08700 R21 R22 R23 R24 R25 1 0.00167 0.07661 -0.08693 0.00166 -0.01458 R26 A1 A2 A3 A4 1 -0.01025 0.00651 0.05300 0.05735 0.05737 A5 A6 A7 A8 A9 1 0.05302 0.00652 0.01530 0.04948 0.05414 A10 A11 A12 A13 A14 1 -0.00711 0.03491 -0.02575 0.03491 -0.02575 A15 A16 A17 A18 D1 1 -0.00710 0.04946 0.05411 0.01532 -0.29874 D2 D3 D4 D5 D6 1 0.00005 -0.00007 0.29871 0.10138 0.09508 D7 D8 D9 D10 D11 1 -0.20518 -0.21148 -0.00002 0.00860 -0.00864 D12 D13 D14 D15 D16 1 -0.00001 -0.09501 0.21151 -0.10132 0.20520 RFO step: Lambda0=1.256379906D-07 Lambda=-3.60547211D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057325 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04892 -0.00006 0.00000 -0.00009 -0.00009 2.04883 R2 2.05285 -0.00004 0.00000 -0.00007 -0.00007 2.05278 R3 2.61873 0.00001 0.00000 0.00034 0.00034 2.61907 R4 4.29506 0.00004 0.00000 -0.00066 -0.00066 4.29440 R5 5.20411 -0.00001 0.00000 -0.00043 -0.00043 5.20369 R6 4.58339 -0.00001 0.00000 -0.00076 -0.00076 4.58263 R7 5.48001 0.00006 0.00000 0.00103 0.00103 5.48104 R8 4.79877 0.00003 0.00000 0.00090 0.00090 4.79967 R9 4.78474 0.00001 0.00000 0.00048 0.00048 4.78521 R10 2.05285 -0.00004 0.00000 -0.00007 -0.00007 2.05278 R11 2.04892 -0.00006 0.00000 -0.00009 -0.00009 2.04883 R12 5.48011 0.00006 0.00000 0.00098 0.00098 5.48109 R13 4.29521 0.00004 0.00000 -0.00073 -0.00073 4.29448 R14 5.20437 -0.00001 0.00000 -0.00057 -0.00057 5.20380 R15 4.58342 -0.00001 0.00000 -0.00077 -0.00077 4.58265 R16 4.78491 0.00001 0.00000 0.00038 0.00038 4.78529 R17 4.79892 0.00003 0.00000 0.00082 0.00082 4.79973 R18 2.05479 -0.00003 0.00000 -0.00007 -0.00007 2.05472 R19 2.04862 -0.00004 0.00000 -0.00010 -0.00010 2.04852 R20 2.61332 -0.00002 0.00000 0.00025 0.00025 2.61357 R21 2.05813 -0.00001 0.00000 -0.00004 -0.00004 2.05808 R22 2.65952 -0.00005 0.00000 -0.00027 -0.00027 2.65924 R23 2.61331 -0.00002 0.00000 0.00025 0.00025 2.61356 R24 2.05813 -0.00001 0.00000 -0.00004 -0.00004 2.05808 R25 2.05479 -0.00003 0.00000 -0.00007 -0.00007 2.05472 R26 2.04862 -0.00004 0.00000 -0.00010 -0.00010 2.04852 A1 2.01033 -0.00003 0.00000 -0.00033 -0.00033 2.01000 A2 2.09545 0.00002 0.00000 -0.00015 -0.00015 2.09530 A3 2.09424 0.00001 0.00000 -0.00010 -0.00010 2.09414 A4 2.09424 0.00001 0.00000 -0.00009 -0.00009 2.09414 A5 2.09545 0.00002 0.00000 -0.00015 -0.00015 2.09530 A6 2.01033 -0.00003 0.00000 -0.00033 -0.00033 2.01000 A7 1.99847 -0.00002 0.00000 -0.00027 -0.00027 1.99820 A8 2.09487 0.00001 0.00000 -0.00007 -0.00007 2.09480 A9 2.10594 0.00002 0.00000 -0.00003 -0.00003 2.10591 A10 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A11 2.13011 -0.00001 0.00000 -0.00018 -0.00018 2.12992 A12 2.05774 0.00001 0.00000 0.00016 0.00016 2.05790 A13 2.13011 -0.00001 0.00000 -0.00018 -0.00018 2.12993 A14 2.05774 0.00001 0.00000 0.00016 0.00016 2.05790 A15 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A16 2.09487 0.00001 0.00000 -0.00007 -0.00007 2.09480 A17 2.10594 0.00002 0.00000 -0.00002 -0.00003 2.10591 A18 1.99847 -0.00002 0.00000 -0.00027 -0.00027 1.99820 D1 -2.69443 0.00001 0.00000 0.00154 0.00154 -2.69288 D2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D4 2.69443 -0.00001 0.00000 -0.00155 -0.00155 2.69288 D5 -0.11402 0.00000 0.00000 -0.00032 -0.00032 -0.11434 D6 -3.01599 0.00000 0.00000 -0.00025 -0.00025 -3.01624 D7 -2.80357 -0.00001 0.00000 0.00068 0.00068 -2.80289 D8 0.57764 -0.00001 0.00000 0.00076 0.00076 0.57840 D9 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D10 2.90375 0.00000 0.00000 -0.00011 -0.00011 2.90364 D11 -2.90371 0.00000 0.00000 0.00009 0.00009 -2.90362 D12 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 3.01601 0.00000 0.00000 0.00023 0.00023 3.01624 D14 -0.57762 0.00001 0.00000 -0.00077 -0.00077 -0.57839 D15 0.11403 0.00000 0.00000 0.00031 0.00031 0.11434 D16 2.80359 0.00001 0.00000 -0.00069 -0.00069 2.80290 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001762 0.001800 YES RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-1.174540D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3858 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2728 -DE/DX = 0.0 ! ! R5 R(1,8) 2.7539 -DE/DX = 0.0 ! ! R6 R(1,9) 2.4254 -DE/DX = 0.0 ! ! R7 R(1,10) 2.8999 -DE/DX = 0.0001 ! ! R8 R(2,7) 2.5394 -DE/DX = 0.0 ! ! R9 R(3,7) 2.532 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0863 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0842 -DE/DX = -0.0001 ! ! R12 R(4,12) 2.8999 -DE/DX = 0.0001 ! ! R13 R(4,13) 2.2729 -DE/DX = 0.0 ! ! R14 R(4,15) 2.754 -DE/DX = 0.0 ! ! R15 R(4,16) 2.4254 -DE/DX = 0.0 ! ! R16 R(5,13) 2.5321 -DE/DX = 0.0 ! ! R17 R(6,13) 2.5395 -DE/DX = 0.0 ! ! R18 R(7,8) 1.0873 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0841 -DE/DX = 0.0 ! ! R20 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R22 R(10,12) 1.4074 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3829 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0873 -DE/DX = 0.0 ! ! R26 R(13,16) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1833 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0607 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9908 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9908 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.0607 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.1835 -DE/DX = 0.0 ! ! A7 A(8,7,9) 114.5038 -DE/DX = 0.0 ! ! A8 A(8,7,10) 120.0272 -DE/DX = 0.0 ! ! A9 A(9,7,10) 120.6613 -DE/DX = 0.0 ! ! A10 A(7,10,11) 118.6676 -DE/DX = 0.0 ! ! A11 A(7,10,12) 122.0461 -DE/DX = 0.0 ! ! A12 A(11,10,12) 117.8997 -DE/DX = 0.0 ! ! A13 A(10,12,13) 122.0462 -DE/DX = 0.0 ! ! A14 A(10,12,14) 117.8996 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.6676 -DE/DX = 0.0 ! ! A16 A(12,13,15) 120.0271 -DE/DX = 0.0 ! ! A17 A(12,13,16) 120.6614 -DE/DX = 0.0 ! ! A18 A(15,13,16) 114.504 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -154.3792 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0006 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 154.3797 -DE/DX = 0.0 ! ! D5 D(8,7,10,11) -6.5328 -DE/DX = 0.0 ! ! D6 D(8,7,10,12) -172.8035 -DE/DX = 0.0 ! ! D7 D(9,7,10,11) -160.6329 -DE/DX = 0.0 ! ! D8 D(9,7,10,12) 33.0964 -DE/DX = 0.0 ! ! D9 D(7,10,12,13) 0.001 -DE/DX = 0.0 ! ! D10 D(7,10,12,14) 166.3727 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -166.3702 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 0.0014 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) 172.8044 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) -33.095 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) 6.5334 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) 160.6339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047546 -0.097763 -0.002473 2 1 0 0.058267 -0.118709 1.081514 3 1 0 1.025934 -0.077491 -0.474114 4 6 0 -1.045408 -0.593191 -0.695556 5 1 0 -0.923564 -0.961182 -1.710365 6 1 0 -1.891398 -1.002467 -0.154840 7 6 0 -0.034984 2.173580 -0.007183 8 1 0 0.798163 2.477199 0.622106 9 1 0 0.207464 2.079305 -1.059592 10 6 0 -1.334015 2.420248 0.397912 11 1 0 -1.502734 2.821065 1.396436 12 6 0 -2.444011 1.917157 -0.305978 13 6 0 -2.302446 1.145864 -1.445055 14 1 0 -3.416622 1.953643 0.182759 15 1 0 -3.173526 0.677083 -1.896483 16 1 0 -1.478160 1.315258 -2.128495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084242 0.000000 3 H 1.086324 1.832499 0.000000 4 C 1.385772 2.145043 2.146029 0.000000 5 H 2.146029 3.077066 2.471794 1.086324 0.000000 6 H 2.145043 2.472002 3.077067 1.084242 1.832502 7 C 2.272847 2.539399 2.531974 3.024870 3.676566 8 H 2.753899 2.738109 2.789269 3.816057 4.497469 9 H 2.425428 3.072110 2.380010 2.973961 3.308668 10 C 2.899897 2.975242 3.545207 3.218662 4.005917 11 H 3.588854 3.343377 4.277235 4.030226 4.928797 12 C 3.218676 3.511591 4.005921 2.899950 3.545264 13 C 3.024916 3.681801 3.676607 2.272929 2.532064 14 H 4.030265 4.144545 4.928822 3.588935 4.277319 15 H 3.816145 4.466120 4.497552 2.754034 2.789422 16 H 2.973950 3.836798 3.308657 2.425441 2.380039 6 7 8 9 10 6 H 0.000000 7 C 3.681760 0.000000 8 H 4.466035 1.087347 0.000000 9 H 3.836811 1.084082 1.826295 0.000000 10 C 3.511580 1.382907 2.144689 2.148655 0.000000 11 H 4.144504 2.131590 2.451930 3.083352 1.089114 12 C 2.975303 2.440992 3.418578 2.761257 1.407356 13 C 2.539477 2.874902 3.957194 2.705465 2.440992 14 H 3.343481 3.394102 4.269842 3.833174 2.145055 15 H 2.738258 3.957197 5.035675 3.754690 3.418578 16 H 3.072121 2.705446 3.754672 2.137205 2.761252 11 12 13 14 15 11 H 0.000000 12 C 2.145056 0.000000 13 C 3.394098 1.382906 0.000000 14 H 2.426602 1.089114 2.131589 0.000000 15 H 4.269838 2.144687 1.087347 2.451928 0.000000 16 H 3.833170 2.148655 1.084082 3.083353 1.826297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576900 0.692773 -0.227344 2 1 0 -1.472740 1.235906 -1.159941 3 1 0 -2.075460 1.235743 0.570603 4 6 0 -1.576815 -0.692999 -0.227362 5 1 0 -2.075306 -1.236051 0.570573 6 1 0 -1.472578 -1.236096 -1.159971 7 6 0 0.447173 1.437471 0.489862 8 1 0 0.394254 2.517852 0.378952 9 1 0 0.126757 1.068597 1.457591 10 6 0 1.322297 0.703784 -0.290069 11 1 0 1.869648 1.213461 -1.081781 12 6 0 1.322437 -0.703572 -0.290067 13 6 0 0.447447 -1.437431 0.489850 14 1 0 1.869909 -1.213142 -1.081762 15 1 0 0.394759 -2.517823 0.378952 16 1 0 0.126921 -1.068608 1.457562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392049 3.4580952 2.2553604 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18094 -10.18035 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73933 -0.71083 -0.61713 Alpha occ. eigenvalues -- -0.57578 -0.51484 -0.48499 -0.45844 -0.42159 Alpha occ. eigenvalues -- -0.40125 -0.39994 -0.36126 -0.35001 -0.33748 Alpha occ. eigenvalues -- -0.33506 -0.22106 -0.21896 Alpha virt. eigenvalues -- -0.00868 0.01966 0.09609 0.10977 0.12505 Alpha virt. eigenvalues -- 0.14391 0.14669 0.15214 0.17254 0.20352 Alpha virt. eigenvalues -- 0.20553 0.23968 0.24996 0.29355 0.32434 Alpha virt. eigenvalues -- 0.36486 0.43183 0.46594 0.50505 0.52396 Alpha virt. eigenvalues -- 0.55562 0.57710 0.58421 0.61581 0.62710 Alpha virt. eigenvalues -- 0.64311 0.65787 0.67229 0.67547 0.73021 Alpha virt. eigenvalues -- 0.74525 0.82099 0.85465 0.86436 0.86467 Alpha virt. eigenvalues -- 0.86721 0.88479 0.89383 0.93854 0.95396 Alpha virt. eigenvalues -- 0.96124 0.98963 1.00764 1.05969 1.07038 Alpha virt. eigenvalues -- 1.11149 1.16108 1.23229 1.28830 1.38689 Alpha virt. eigenvalues -- 1.39805 1.49554 1.52979 1.60934 1.61224 Alpha virt. eigenvalues -- 1.73948 1.76491 1.83007 1.92128 1.93226 Alpha virt. eigenvalues -- 1.96056 1.97564 1.99259 2.03533 2.05347 Alpha virt. eigenvalues -- 2.09049 2.13036 2.19558 2.19779 2.25209 Alpha virt. eigenvalues -- 2.27777 2.27845 2.43205 2.52858 2.57663 Alpha virt. eigenvalues -- 2.60464 2.60920 2.67155 2.70086 2.87019 Alpha virt. eigenvalues -- 3.05012 4.12019 4.22895 4.27916 4.28745 Alpha virt. eigenvalues -- 4.43246 4.53683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022850 0.382181 0.376834 0.570721 -0.038186 -0.034308 2 H 0.382181 0.553319 -0.042349 -0.034307 0.004827 -0.007937 3 H 0.376834 -0.042349 0.570606 -0.038185 -0.008119 0.004827 4 C 0.570721 -0.034307 -0.038185 5.022846 0.376835 0.382181 5 H -0.038186 0.004827 -0.008119 0.376835 0.570605 -0.042349 6 H -0.034308 -0.007937 0.004827 0.382181 -0.042349 0.553317 7 C 0.090217 -0.006996 -0.008592 -0.014166 0.000865 0.000599 8 H -0.004574 -0.000780 0.000385 0.000936 -0.000025 -0.000023 9 H -0.013389 0.000915 -0.002763 -0.006319 0.000432 -0.000001 10 C -0.013638 -0.002516 0.000308 -0.022208 0.000523 0.000446 11 H 0.000598 0.000401 -0.000044 -0.000099 0.000006 -0.000006 12 C -0.022205 0.000446 0.000523 -0.013633 0.000308 -0.002515 13 C -0.014163 0.000599 0.000865 0.090215 -0.008591 -0.006993 14 H -0.000099 -0.000006 0.000006 0.000598 -0.000044 0.000401 15 H 0.000936 -0.000023 -0.000025 -0.004572 0.000385 -0.000780 16 H -0.006319 -0.000001 0.000432 -0.013387 -0.002762 0.000915 7 8 9 10 11 12 1 C 0.090217 -0.004574 -0.013389 -0.013638 0.000598 -0.022205 2 H -0.006996 -0.000780 0.000915 -0.002516 0.000401 0.000446 3 H -0.008592 0.000385 -0.002763 0.000308 -0.000044 0.000523 4 C -0.014166 0.000936 -0.006319 -0.022208 -0.000099 -0.013633 5 H 0.000865 -0.000025 0.000432 0.000523 0.000006 0.000308 6 H 0.000599 -0.000023 -0.000001 0.000446 -0.000006 -0.002515 7 C 5.097680 0.362276 0.370653 0.564797 -0.059622 -0.043034 8 H 0.362276 0.573304 -0.043160 -0.026895 -0.007315 0.005465 9 H 0.370653 -0.043160 0.564519 -0.029614 0.005453 -0.013390 10 C 0.564797 -0.026895 -0.029614 4.789024 0.369493 0.546184 11 H -0.059622 -0.007315 0.005453 0.369493 0.617476 -0.045292 12 C -0.043034 0.005465 -0.013390 0.546184 -0.045292 4.789015 13 C -0.030596 0.000389 0.005834 -0.043034 0.006654 0.564801 14 H 0.006654 -0.000159 -0.000012 -0.045292 -0.008005 0.369492 15 H 0.000389 -0.000007 -0.000092 0.005465 -0.000159 -0.026895 16 H 0.005835 -0.000092 0.005128 -0.013391 -0.000012 -0.029614 13 14 15 16 1 C -0.014163 -0.000099 0.000936 -0.006319 2 H 0.000599 -0.000006 -0.000023 -0.000001 3 H 0.000865 0.000006 -0.000025 0.000432 4 C 0.090215 0.000598 -0.004572 -0.013387 5 H -0.008591 -0.000044 0.000385 -0.002762 6 H -0.006993 0.000401 -0.000780 0.000915 7 C -0.030596 0.006654 0.000389 0.005835 8 H 0.000389 -0.000159 -0.000007 -0.000092 9 H 0.005834 -0.000012 -0.000092 0.005128 10 C -0.043034 -0.045292 0.005465 -0.013391 11 H 0.006654 -0.008005 -0.000159 -0.000012 12 C 0.564801 0.369492 -0.026895 -0.029614 13 C 5.097670 -0.059622 0.362277 0.370652 14 H -0.059622 0.617476 -0.007315 0.005453 15 H 0.362277 -0.007315 0.573304 -0.043160 16 H 0.370652 0.005453 -0.043160 0.564520 Mulliken atomic charges: 1 1 C -0.297457 2 H 0.152227 3 H 0.145292 4 C -0.297455 5 H 0.145290 6 H 0.152225 7 C -0.336960 8 H 0.140276 9 H 0.155805 10 C -0.079653 11 H 0.120473 12 C -0.079655 13 C -0.336957 14 H 0.120473 15 H 0.140274 16 H 0.155802 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000062 2 H 0.000000 3 H 0.000000 4 C 0.000061 5 H 0.000000 6 H 0.000000 7 C -0.040879 8 H 0.000000 9 H 0.000000 10 C 0.040820 11 H 0.000000 12 C 0.040818 13 C -0.040881 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 615.2011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3925 Y= 0.0000 Z= 0.0068 Tot= 0.3926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6483 YY= -35.6256 ZZ= -36.6969 XY= -0.0005 XZ= -2.5924 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9913 YY= 2.0314 ZZ= 0.9600 XY= -0.0005 XZ= -2.5924 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6521 YYY= -0.0002 ZZZ= 0.1724 XYY= -1.1158 XXY= -0.0001 XXZ= -1.8698 XZZ= -1.1813 YZZ= 0.0000 YYZ= -1.1636 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1964 YYYY= -313.6277 ZZZZ= -102.6301 XXXY= -0.0022 XXXZ= -16.8274 YYYX= -0.0028 YYYZ= -0.0013 ZZZX= -2.7374 ZZZY= -0.0002 XXYY= -122.3040 XXZZ= -82.8208 YYZZ= -71.9777 XXYZ= -0.0004 YYXZ= -4.1463 ZZXY= 0.0001 N-N= 2.239757563810D+02 E-N=-9.900761543026D+02 KE= 2.321597315910D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 H,7,B8,1,A7,4,D6,0 C,7,B9,1,A8,4,D7,0 H,10,B10,7,A9,1,D8,0 C,10,B11,7,A10,1,D9,0 C,12,B12,10,A11,7,D10,0 H,12,B13,10,A12,7,D11,0 H,13,B14,12,A13,10,D12,0 H,13,B15,12,A14,10,D13,0 Variables: B1=1.0842415 B2=1.08632375 B3=1.38577157 B4=1.08632377 B5=1.08424154 B6=2.27284744 B7=1.08734681 B8=1.0840818 B9=1.38290689 B10=1.08911383 B11=1.40735628 B12=1.38290573 B13=1.08911374 B14=1.08734672 B15=1.08408159 A1=115.18328018 A2=120.06071695 A3=119.99083684 A4=120.06068804 A5=109.1231036 A6=104.47887077 A7=84.66293716 A8=102.22509169 A9=118.66755988 A10=122.04611051 A11=122.04616683 A12=117.89964725 A13=120.02714463 A14=120.66138017 D1=155.55293742 D2=-154.37924292 D3=0.00055544 D4=-103.13512353 D5=175.26520958 D6=-70.77475091 D7=49.47870916 D8=108.34669315 D9=-57.92395943 D10=0.00104675 D11=166.37266248 D12=172.80443844 D13=-33.09500604 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|22-Mar-2011|0||# opt=(ca lcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity||Title Card Required|| 0,1|C,0.0475457261,-0.0977634219,-0.0024725125|H,0.0582667635,-0.11870 88375,1.0815136439|H,1.025933682,-0.077491133,-0.4741136201|C,-1.04540 84705,-0.5931911922,-0.6955564092|H,-0.9235640539,-0.9611817827,-1.710 3648626|H,-1.8913984378,-1.0024671712,-0.1548403503|C,-0.0349835271,2. 1735802804,-0.0071833666|H,0.7981634053,2.4771994892,0.6221056431|H,0. 2074635095,2.0793045847,-1.0595924458|C,-1.3340153784,2.4202484548,0.3 979123243|H,-1.5027340616,2.8210648846,1.3964358013|C,-2.4440105006,1. 917157031,-0.3059779617|C,-2.302446399,1.1458643892,-1.4450545659|H,-3 .4166220926,1.9536428388,0.1827594106|H,-3.1735256104,0.6770826605,-1. 8964829594|H,-1.4781599604,1.3152581019,-2.1284947897||Version=IA32W-G 03RevE.01|State=1-A|HF=-234.5438964|RMSD=5.188e-009|RMSF=3.448e-005|Th ermal=0.|Dipole=0.073812,-0.1341318,-0.0204694|PG=C01 [X(C6H10)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 14 minutes 27.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 16:35:14 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:/comp labs/Module 3/diels-alder/TS3-higher.chk Charge = 0 Multiplicity = 1 C,0,0.0475457261,-0.0977634219,-0.0024725125 H,0,0.0582667635,-0.1187088375,1.0815136439 H,0,1.025933682,-0.077491133,-0.4741136201 C,0,-1.0454084705,-0.5931911922,-0.6955564092 H,0,-0.9235640539,-0.9611817827,-1.7103648626 H,0,-1.8913984378,-1.0024671712,-0.1548403503 C,0,-0.0349835271,2.1735802804,-0.0071833666 H,0,0.7981634053,2.4771994892,0.6221056431 H,0,0.2074635095,2.0793045847,-1.0595924458 C,0,-1.3340153784,2.4202484548,0.3979123243 H,0,-1.5027340616,2.8210648846,1.3964358013 C,0,-2.4440105006,1.917157031,-0.3059779617 C,0,-2.302446399,1.1458643892,-1.4450545659 H,0,-3.4166220926,1.9536428388,0.1827594106 H,0,-3.1735256104,0.6770826605,-1.8964829594 H,0,-1.4781599604,1.3152581019,-2.1284947897 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0863 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3858 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2728 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.7539 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.4254 calculate D2E/DX2 analytically ! ! R7 R(1,10) 2.8999 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.5394 calculate D2E/DX2 analytically ! ! R9 R(3,7) 2.532 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(4,12) 2.8999 calculate D2E/DX2 analytically ! ! R13 R(4,13) 2.2729 calculate D2E/DX2 analytically ! ! R14 R(4,15) 2.754 calculate D2E/DX2 analytically ! ! R15 R(4,16) 2.4254 calculate D2E/DX2 analytically ! ! R16 R(5,13) 2.5321 calculate D2E/DX2 analytically ! ! R17 R(6,13) 2.5395 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.0841 calculate D2E/DX2 analytically ! ! R20 R(7,10) 1.3829 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(10,12) 1.4074 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3829 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.0873 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.1833 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0607 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9908 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.9908 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.0607 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.1835 calculate D2E/DX2 analytically ! ! A7 A(8,7,9) 114.5038 calculate D2E/DX2 analytically ! ! A8 A(8,7,10) 120.0272 calculate D2E/DX2 analytically ! ! A9 A(9,7,10) 120.6613 calculate D2E/DX2 analytically ! ! A10 A(7,10,11) 118.6676 calculate D2E/DX2 analytically ! ! A11 A(7,10,12) 122.0461 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 117.8997 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 122.0462 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 117.8996 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.6676 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 120.0271 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 120.6614 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 114.504 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -154.3792 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0006 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 154.3797 calculate D2E/DX2 analytically ! ! D5 D(8,7,10,11) -6.5328 calculate D2E/DX2 analytically ! ! D6 D(8,7,10,12) -172.8035 calculate D2E/DX2 analytically ! ! D7 D(9,7,10,11) -160.6329 calculate D2E/DX2 analytically ! ! D8 D(9,7,10,12) 33.0964 calculate D2E/DX2 analytically ! ! D9 D(7,10,12,13) 0.001 calculate D2E/DX2 analytically ! ! D10 D(7,10,12,14) 166.3727 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -166.3702 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0014 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) 172.8044 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) -33.095 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) 6.5334 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) 160.6339 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 0.047546 -0.097763 -0.002473 2 1 0 0.058267 -0.118709 1.081514 3 1 0 1.025934 -0.077491 -0.474114 4 6 0 -1.045408 -0.593191 -0.695556 5 1 0 -0.923564 -0.961182 -1.710365 6 1 0 -1.891398 -1.002467 -0.154840 7 6 0 -0.034984 2.173580 -0.007183 8 1 0 0.798163 2.477199 0.622106 9 1 0 0.207464 2.079305 -1.059592 10 6 0 -1.334015 2.420248 0.397912 11 1 0 -1.502734 2.821065 1.396436 12 6 0 -2.444011 1.917157 -0.305978 13 6 0 -2.302446 1.145864 -1.445055 14 1 0 -3.416622 1.953643 0.182759 15 1 0 -3.173526 0.677083 -1.896483 16 1 0 -1.478160 1.315258 -2.128495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084242 0.000000 3 H 1.086324 1.832499 0.000000 4 C 1.385772 2.145043 2.146029 0.000000 5 H 2.146029 3.077066 2.471794 1.086324 0.000000 6 H 2.145043 2.472002 3.077067 1.084242 1.832502 7 C 2.272847 2.539399 2.531974 3.024870 3.676566 8 H 2.753899 2.738109 2.789269 3.816057 4.497469 9 H 2.425428 3.072110 2.380010 2.973961 3.308668 10 C 2.899897 2.975242 3.545207 3.218662 4.005917 11 H 3.588854 3.343377 4.277235 4.030226 4.928797 12 C 3.218676 3.511591 4.005921 2.899950 3.545264 13 C 3.024916 3.681801 3.676607 2.272929 2.532064 14 H 4.030265 4.144545 4.928822 3.588935 4.277319 15 H 3.816145 4.466120 4.497552 2.754034 2.789422 16 H 2.973950 3.836798 3.308657 2.425441 2.380039 6 7 8 9 10 6 H 0.000000 7 C 3.681760 0.000000 8 H 4.466035 1.087347 0.000000 9 H 3.836811 1.084082 1.826295 0.000000 10 C 3.511580 1.382907 2.144689 2.148655 0.000000 11 H 4.144504 2.131590 2.451930 3.083352 1.089114 12 C 2.975303 2.440992 3.418578 2.761257 1.407356 13 C 2.539477 2.874902 3.957194 2.705465 2.440992 14 H 3.343481 3.394102 4.269842 3.833174 2.145055 15 H 2.738258 3.957197 5.035675 3.754690 3.418578 16 H 3.072121 2.705446 3.754672 2.137205 2.761252 11 12 13 14 15 11 H 0.000000 12 C 2.145056 0.000000 13 C 3.394098 1.382906 0.000000 14 H 2.426602 1.089114 2.131589 0.000000 15 H 4.269838 2.144687 1.087347 2.451928 0.000000 16 H 3.833170 2.148655 1.084082 3.083353 1.826297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576900 0.692773 -0.227344 2 1 0 -1.472740 1.235906 -1.159941 3 1 0 -2.075460 1.235743 0.570603 4 6 0 -1.576815 -0.692999 -0.227362 5 1 0 -2.075306 -1.236051 0.570573 6 1 0 -1.472578 -1.236096 -1.159971 7 6 0 0.447173 1.437471 0.489862 8 1 0 0.394254 2.517852 0.378952 9 1 0 0.126757 1.068597 1.457591 10 6 0 1.322297 0.703784 -0.290069 11 1 0 1.869648 1.213461 -1.081781 12 6 0 1.322437 -0.703572 -0.290067 13 6 0 0.447447 -1.437431 0.489850 14 1 0 1.869909 -1.213142 -1.081762 15 1 0 0.394759 -2.517823 0.378952 16 1 0 0.126921 -1.068608 1.457562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392049 3.4580952 2.2553604 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9757563810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: D:/comp labs/Module 3/diels-alder/TS3-higher.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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20573379. SCF Done: E(RB+HF-LYP) = -234.543896448 A.U. after 1 cycles Convg = 0.3698D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. 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= 19459386. 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. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 69.11 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18094 -10.18035 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73933 -0.71083 -0.61713 Alpha occ. eigenvalues -- -0.57578 -0.51484 -0.48499 -0.45844 -0.42159 Alpha occ. eigenvalues -- -0.40125 -0.39994 -0.36126 -0.35001 -0.33748 Alpha occ. eigenvalues -- -0.33506 -0.22106 -0.21896 Alpha virt. eigenvalues -- -0.00868 0.01966 0.09609 0.10977 0.12505 Alpha virt. eigenvalues -- 0.14391 0.14669 0.15214 0.17254 0.20352 Alpha virt. eigenvalues -- 0.20553 0.23968 0.24996 0.29355 0.32434 Alpha virt. eigenvalues -- 0.36486 0.43183 0.46594 0.50505 0.52396 Alpha virt. eigenvalues -- 0.55562 0.57710 0.58421 0.61581 0.62710 Alpha virt. eigenvalues -- 0.64311 0.65787 0.67229 0.67547 0.73021 Alpha virt. eigenvalues -- 0.74525 0.82099 0.85465 0.86436 0.86467 Alpha virt. eigenvalues -- 0.86721 0.88479 0.89383 0.93854 0.95396 Alpha virt. eigenvalues -- 0.96124 0.98963 1.00764 1.05969 1.07038 Alpha virt. eigenvalues -- 1.11149 1.16108 1.23229 1.28830 1.38689 Alpha virt. eigenvalues -- 1.39805 1.49554 1.52979 1.60934 1.61224 Alpha virt. eigenvalues -- 1.73948 1.76491 1.83007 1.92128 1.93226 Alpha virt. eigenvalues -- 1.96056 1.97564 1.99259 2.03533 2.05347 Alpha virt. eigenvalues -- 2.09049 2.13036 2.19558 2.19779 2.25209 Alpha virt. eigenvalues -- 2.27777 2.27845 2.43205 2.52858 2.57663 Alpha virt. eigenvalues -- 2.60464 2.60920 2.67155 2.70086 2.87019 Alpha virt. eigenvalues -- 3.05012 4.12019 4.22895 4.27916 4.28745 Alpha virt. eigenvalues -- 4.43246 4.53683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022851 0.382181 0.376834 0.570721 -0.038186 -0.034308 2 H 0.382181 0.553319 -0.042349 -0.034307 0.004827 -0.007937 3 H 0.376834 -0.042349 0.570606 -0.038185 -0.008119 0.004827 4 C 0.570721 -0.034307 -0.038185 5.022846 0.376835 0.382181 5 H -0.038186 0.004827 -0.008119 0.376835 0.570605 -0.042349 6 H -0.034308 -0.007937 0.004827 0.382181 -0.042349 0.553317 7 C 0.090217 -0.006996 -0.008592 -0.014166 0.000865 0.000599 8 H -0.004574 -0.000780 0.000385 0.000936 -0.000025 -0.000023 9 H -0.013389 0.000915 -0.002763 -0.006319 0.000432 -0.000001 10 C -0.013638 -0.002516 0.000308 -0.022208 0.000523 0.000446 11 H 0.000598 0.000401 -0.000044 -0.000099 0.000006 -0.000006 12 C -0.022205 0.000446 0.000523 -0.013633 0.000308 -0.002515 13 C -0.014163 0.000599 0.000865 0.090215 -0.008591 -0.006993 14 H -0.000099 -0.000006 0.000006 0.000598 -0.000044 0.000401 15 H 0.000936 -0.000023 -0.000025 -0.004572 0.000385 -0.000780 16 H -0.006319 -0.000001 0.000432 -0.013387 -0.002762 0.000915 7 8 9 10 11 12 1 C 0.090217 -0.004574 -0.013389 -0.013638 0.000598 -0.022205 2 H -0.006996 -0.000780 0.000915 -0.002516 0.000401 0.000446 3 H -0.008592 0.000385 -0.002763 0.000308 -0.000044 0.000523 4 C -0.014166 0.000936 -0.006319 -0.022208 -0.000099 -0.013633 5 H 0.000865 -0.000025 0.000432 0.000523 0.000006 0.000308 6 H 0.000599 -0.000023 -0.000001 0.000446 -0.000006 -0.002515 7 C 5.097680 0.362276 0.370653 0.564797 -0.059622 -0.043034 8 H 0.362276 0.573304 -0.043160 -0.026895 -0.007315 0.005465 9 H 0.370653 -0.043160 0.564519 -0.029614 0.005453 -0.013390 10 C 0.564797 -0.026895 -0.029614 4.789025 0.369493 0.546184 11 H -0.059622 -0.007315 0.005453 0.369493 0.617476 -0.045292 12 C -0.043034 0.005465 -0.013390 0.546184 -0.045292 4.789015 13 C -0.030596 0.000389 0.005834 -0.043034 0.006654 0.564801 14 H 0.006654 -0.000159 -0.000012 -0.045292 -0.008005 0.369492 15 H 0.000389 -0.000007 -0.000092 0.005465 -0.000159 -0.026895 16 H 0.005835 -0.000092 0.005128 -0.013391 -0.000012 -0.029614 13 14 15 16 1 C -0.014163 -0.000099 0.000936 -0.006319 2 H 0.000599 -0.000006 -0.000023 -0.000001 3 H 0.000865 0.000006 -0.000025 0.000432 4 C 0.090215 0.000598 -0.004572 -0.013387 5 H -0.008591 -0.000044 0.000385 -0.002762 6 H -0.006993 0.000401 -0.000780 0.000915 7 C -0.030596 0.006654 0.000389 0.005835 8 H 0.000389 -0.000159 -0.000007 -0.000092 9 H 0.005834 -0.000012 -0.000092 0.005128 10 C -0.043034 -0.045292 0.005465 -0.013391 11 H 0.006654 -0.008005 -0.000159 -0.000012 12 C 0.564801 0.369492 -0.026895 -0.029614 13 C 5.097669 -0.059622 0.362277 0.370652 14 H -0.059622 0.617476 -0.007315 0.005453 15 H 0.362277 -0.007315 0.573304 -0.043160 16 H 0.370652 0.005453 -0.043160 0.564520 Mulliken atomic charges: 1 1 C -0.297458 2 H 0.152227 3 H 0.145293 4 C -0.297455 5 H 0.145290 6 H 0.152225 7 C -0.336960 8 H 0.140276 9 H 0.155805 10 C -0.079653 11 H 0.120473 12 C -0.079655 13 C -0.336956 14 H 0.120473 15 H 0.140273 16 H 0.155802 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000062 2 H 0.000000 3 H 0.000000 4 C 0.000061 5 H 0.000000 6 H 0.000000 7 C -0.040880 8 H 0.000000 9 H 0.000000 10 C 0.040820 11 H 0.000000 12 C 0.040818 13 C -0.040881 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.008591 2 H -0.005001 3 H 0.004497 4 C -0.008594 5 H 0.004495 6 H -0.005000 7 C 0.066970 8 H 0.002156 9 H -0.004426 10 C -0.060649 11 H 0.005041 12 C -0.060621 13 C 0.066954 14 H 0.005040 15 H 0.002155 16 H -0.004425 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009095 2 H 0.000000 3 H 0.000000 4 C -0.009099 5 H 0.000000 6 H 0.000000 7 C 0.064700 8 H 0.000000 9 H 0.000000 10 C -0.055609 11 H 0.000000 12 C -0.055582 13 C 0.064683 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3925 Y= 0.0000 Z= 0.0068 Tot= 0.3926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6483 YY= -35.6255 ZZ= -36.6969 XY= -0.0005 XZ= -2.5924 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9913 YY= 2.0314 ZZ= 0.9600 XY= -0.0005 XZ= -2.5924 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6521 YYY= -0.0002 ZZZ= 0.1724 XYY= -1.1158 XXY= -0.0001 XXZ= -1.8698 XZZ= -1.1813 YZZ= 0.0000 YYZ= -1.1636 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1964 YYYY= -313.6277 ZZZZ= -102.6301 XXXY= -0.0022 XXXZ= -16.8274 YYYX= -0.0028 YYYZ= -0.0013 ZZZX= -2.7374 ZZZY= -0.0001 XXYY= -122.3040 XXZZ= -82.8208 YYZZ= -71.9777 XXYZ= -0.0004 YYXZ= -4.1463 ZZXY= 0.0001 N-N= 2.239757563810D+02 E-N=-9.900761551563D+02 KE= 2.321597318443D+02 Exact polarizability: 76.031 -0.001 80.760 -6.801 -0.001 50.541 Approx polarizability: 130.468 -0.001 137.875 -12.414 -0.001 74.252 Full mass-weighted force constant matrix: Low frequencies --- -523.8750 -8.2631 -0.0010 -0.0008 0.0003 12.3257 Low frequencies --- 19.2101 136.0337 204.0265 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9560746 3.0723004 0.8390906 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 -- -523.8747 135.9829 204.0128 Red. masses -- 8.2437 2.1661 3.9530 Frc consts -- 1.3330 0.0236 0.0969 IR Inten -- 5.8596 0.7229 0.9949 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.10 0.12 -0.09 -0.05 0.16 0.06 0.16 0.12 2 1 -0.13 -0.04 -0.02 -0.20 0.20 0.29 -0.08 0.29 0.18 3 1 -0.09 -0.05 -0.06 -0.06 -0.29 0.35 0.04 0.02 0.21 4 6 0.38 -0.10 0.12 0.09 -0.05 -0.16 -0.06 0.16 -0.12 5 1 -0.09 0.05 -0.06 0.06 -0.29 -0.35 -0.04 0.02 -0.21 6 1 -0.13 0.04 -0.02 0.20 0.20 -0.29 0.08 0.29 -0.18 7 6 -0.36 -0.12 -0.11 0.09 0.06 -0.05 -0.22 -0.12 -0.11 8 1 -0.24 -0.10 -0.06 0.10 0.06 -0.13 -0.31 -0.13 -0.15 9 1 0.18 0.03 0.14 0.10 0.13 -0.02 0.00 -0.07 -0.01 10 6 -0.01 -0.07 -0.02 0.02 -0.02 -0.04 -0.10 -0.05 -0.06 11 1 0.09 0.01 0.09 0.03 -0.09 -0.08 -0.20 -0.04 -0.13 12 6 -0.01 0.07 -0.02 -0.02 -0.02 0.04 0.10 -0.05 0.06 13 6 -0.36 0.12 -0.11 -0.09 0.06 0.05 0.22 -0.12 0.11 14 1 0.09 -0.01 0.09 -0.03 -0.09 0.08 0.20 -0.04 0.13 15 1 -0.24 0.10 -0.06 -0.10 0.06 0.13 0.31 -0.13 0.15 16 1 0.18 -0.03 0.14 -0.10 0.13 0.02 0.00 -0.07 0.01 4 5 6 A A A Frequencies -- 284.4913 376.9851 404.5830 Red. masses -- 2.7236 2.5750 2.8888 Frc consts -- 0.1299 0.2156 0.2786 IR Inten -- 0.3351 0.1067 2.3442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 2 1 -0.27 -0.01 0.05 0.11 -0.01 0.01 0.35 -0.08 0.09 3 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.07 4 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 5 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.07 6 1 -0.27 0.01 0.05 0.11 0.01 0.01 -0.35 -0.08 -0.09 7 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.02 8 1 -0.03 0.03 -0.28 0.06 0.20 -0.33 -0.12 0.02 -0.07 9 1 -0.14 0.14 -0.16 0.00 0.47 0.06 0.29 0.09 0.13 10 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 11 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.15 0.02 -0.16 12 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 13 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 14 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.15 0.02 0.16 15 1 -0.03 -0.03 -0.28 0.06 -0.20 -0.33 0.12 0.02 0.07 16 1 -0.14 -0.14 -0.16 0.00 -0.47 0.06 -0.29 0.09 -0.13 7 8 9 A A A Frequencies -- 490.3047 591.3326 624.2619 Red. masses -- 2.5100 2.0030 1.0930 Frc consts -- 0.3555 0.4127 0.2510 IR Inten -- 0.6153 0.0127 1.6088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 0.05 2 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 0.47 -0.06 0.07 3 1 -0.08 0.06 -0.07 0.02 -0.01 0.02 -0.45 0.06 -0.24 4 6 0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 0.05 5 1 0.08 0.06 0.07 -0.02 -0.01 -0.02 -0.45 -0.06 -0.24 6 1 0.03 0.00 0.06 0.03 0.00 0.00 0.47 0.06 0.07 7 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 -0.02 8 1 -0.06 -0.03 0.09 -0.13 -0.04 0.33 -0.02 -0.01 -0.06 9 1 0.31 -0.09 0.14 0.08 -0.48 -0.21 0.02 0.02 0.00 10 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 0.02 0.00 -0.01 11 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 0.04 0.01 0.00 12 6 0.14 0.00 0.14 -0.10 0.11 0.11 0.02 0.00 -0.01 13 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 -0.02 14 1 0.40 -0.04 0.34 -0.21 0.02 0.10 0.04 -0.01 0.00 15 1 0.06 -0.03 -0.09 0.13 -0.04 -0.33 -0.02 0.01 -0.06 16 1 -0.31 -0.09 -0.14 -0.08 -0.48 0.21 0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 696.7306 782.5523 815.3895 Red. masses -- 1.2071 1.5041 1.1173 Frc consts -- 0.3452 0.5427 0.4377 IR Inten -- 24.2309 0.5117 0.1713 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 2 1 0.02 0.00 0.01 -0.02 -0.01 -0.03 0.33 -0.05 0.06 3 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.34 0.14 0.09 4 6 0.02 0.00 0.02 0.04 0.01 0.01 0.02 0.04 0.02 5 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.34 -0.14 0.09 6 1 0.02 0.00 0.01 0.02 -0.01 0.03 0.33 0.05 0.06 7 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.02 8 1 0.32 0.09 0.28 -0.42 -0.10 -0.31 -0.27 -0.04 -0.06 9 1 -0.19 -0.11 -0.14 0.30 0.13 0.19 -0.31 -0.15 -0.19 10 6 -0.07 0.00 -0.04 0.12 0.03 0.06 -0.02 0.03 0.01 11 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.01 12 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 13 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.02 14 1 0.37 -0.05 0.29 0.12 -0.02 0.14 -0.03 -0.02 0.01 15 1 0.32 -0.09 0.28 0.42 -0.10 0.31 -0.27 0.04 -0.06 16 1 -0.19 0.11 -0.14 -0.30 0.13 -0.19 -0.31 0.15 -0.19 13 14 15 A A A Frequencies -- 855.4625 910.3254 951.8140 Red. masses -- 1.0297 1.1535 1.3782 Frc consts -- 0.4440 0.5632 0.7356 IR Inten -- 0.2496 13.7238 17.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.07 0.01 0.02 0.02 0.01 0.01 2 1 0.08 0.43 0.25 -0.36 -0.12 -0.11 -0.09 -0.04 -0.03 3 1 -0.12 -0.43 0.18 -0.34 -0.11 -0.14 -0.14 -0.04 -0.05 4 6 0.01 0.01 -0.03 -0.07 0.01 -0.02 0.02 -0.01 0.01 5 1 -0.12 0.43 0.18 0.34 -0.11 0.14 -0.14 0.04 -0.05 6 1 0.08 -0.43 0.25 0.36 -0.12 0.11 -0.09 0.04 -0.03 7 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 8 1 -0.08 -0.01 -0.03 0.27 0.04 0.16 -0.08 0.13 0.42 9 1 -0.07 -0.03 -0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 10 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 11 1 0.00 0.01 0.00 -0.03 -0.03 -0.05 -0.22 -0.10 -0.27 12 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 13 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 14 1 0.00 -0.01 0.00 0.03 -0.03 0.05 -0.22 0.10 -0.27 15 1 -0.08 0.01 -0.03 -0.27 0.04 -0.16 -0.08 -0.13 0.42 16 1 -0.07 0.03 -0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 16 17 18 A A A Frequencies -- 971.5572 984.5765 993.0229 Red. masses -- 1.2859 1.3208 1.1303 Frc consts -- 0.7151 0.7544 0.6567 IR Inten -- 0.1676 2.9107 1.8836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.05 0.02 0.04 0.05 0.00 -0.04 2 1 0.10 0.04 0.05 -0.07 -0.07 -0.03 -0.53 0.00 -0.11 3 1 0.05 0.01 0.03 -0.38 -0.07 -0.17 0.30 -0.05 0.16 4 6 0.00 0.00 0.01 -0.05 0.02 -0.04 -0.05 0.00 0.04 5 1 0.05 -0.01 0.03 0.38 -0.07 0.17 -0.30 -0.05 -0.16 6 1 0.10 -0.04 0.05 0.07 -0.07 0.03 0.53 0.00 0.11 7 6 -0.01 -0.06 -0.05 0.06 0.01 0.04 0.03 0.01 0.02 8 1 0.54 -0.03 0.01 -0.33 -0.04 -0.19 -0.14 -0.01 -0.05 9 1 -0.20 0.06 -0.07 -0.22 -0.02 -0.07 -0.18 -0.05 -0.08 10 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 0.01 11 1 -0.30 -0.07 -0.16 0.25 0.04 0.18 -0.12 0.00 -0.07 12 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 -0.01 13 6 -0.01 0.06 -0.05 -0.06 0.01 -0.04 -0.03 0.01 -0.02 14 1 -0.30 0.07 -0.16 -0.25 0.04 -0.18 0.12 0.00 0.07 15 1 0.54 0.03 0.01 0.33 -0.04 0.19 0.14 -0.01 0.05 16 1 -0.20 -0.06 -0.07 0.22 -0.02 0.07 0.18 -0.05 0.08 19 20 21 A A A Frequencies -- 1010.9709 1016.9686 1110.2765 Red. masses -- 1.1861 1.1248 1.6485 Frc consts -- 0.7142 0.6854 1.1973 IR Inten -- 28.0922 5.3787 1.4822 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 2 1 -0.30 -0.13 -0.09 -0.13 0.02 -0.03 0.05 0.04 0.02 3 1 -0.28 -0.09 -0.11 0.22 0.02 0.10 0.08 0.04 0.03 4 6 0.05 0.00 0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 5 1 -0.28 0.09 -0.11 -0.22 0.02 -0.10 0.08 -0.04 0.03 6 1 -0.30 0.13 -0.09 0.13 0.02 0.03 0.05 -0.04 0.02 7 6 0.06 -0.02 0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 8 1 -0.09 -0.06 -0.19 -0.01 -0.03 -0.08 0.15 0.05 0.01 9 1 -0.45 0.02 -0.13 0.34 0.11 0.18 -0.18 0.25 0.10 10 6 -0.01 -0.01 -0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 11 1 -0.08 0.07 -0.01 0.39 0.08 0.31 -0.16 0.55 0.04 12 6 -0.01 0.01 -0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 13 6 0.06 0.02 0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 14 1 -0.08 -0.07 -0.01 -0.39 0.08 -0.31 -0.16 -0.55 0.04 15 1 -0.09 0.06 -0.19 0.01 -0.03 0.08 0.15 -0.05 0.01 16 1 -0.45 -0.02 -0.13 -0.34 0.11 -0.18 -0.18 -0.25 0.10 22 23 24 A A A Frequencies -- 1114.7341 1255.5947 1260.9063 Red. masses -- 1.5295 1.4109 1.7923 Frc consts -- 1.1198 1.3105 1.6789 IR Inten -- 0.5018 0.0407 0.1192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 2 1 -0.01 0.00 0.00 -0.09 -0.45 -0.15 0.00 0.37 0.10 3 1 -0.01 -0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 4 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 5 1 0.01 -0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 6 1 0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.37 0.10 7 6 0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 8 1 0.38 -0.13 -0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 9 1 -0.22 0.21 0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 10 6 0.02 0.08 -0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 11 1 -0.12 0.32 0.02 -0.06 0.09 0.05 0.09 -0.26 -0.15 12 6 -0.02 0.08 0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 13 6 -0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 14 1 0.12 0.32 -0.02 0.06 0.09 -0.05 0.09 0.26 -0.15 15 1 -0.38 -0.13 0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 16 1 0.22 0.21 -0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 25 26 27 A A A Frequencies -- 1281.5594 1327.1617 1455.0096 Red. masses -- 1.4701 1.5028 1.2174 Frc consts -- 1.4226 1.5596 1.5185 IR Inten -- 0.2750 1.5204 0.8204 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 2 1 0.02 0.09 0.03 0.08 -0.21 -0.05 0.01 0.00 0.00 3 1 -0.08 -0.12 0.00 0.05 -0.20 0.09 0.01 0.00 0.00 4 6 -0.01 0.00 0.02 -0.01 0.09 0.00 0.00 0.00 0.00 5 1 0.08 -0.12 0.00 0.05 0.20 0.09 -0.01 0.00 0.00 6 1 -0.02 0.09 -0.03 0.08 0.21 -0.05 -0.01 0.00 0.00 7 6 0.06 0.00 -0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 8 1 -0.05 -0.01 -0.04 0.03 0.02 0.08 -0.20 0.05 0.40 9 1 0.25 -0.27 -0.14 -0.19 0.23 0.12 -0.10 0.36 0.10 10 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 0.05 -0.06 -0.06 11 1 -0.23 0.42 0.24 0.21 -0.41 -0.22 -0.11 0.34 0.09 12 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 -0.05 -0.06 0.06 13 6 -0.06 0.00 0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 14 1 0.23 0.42 -0.24 0.21 0.41 -0.22 0.11 0.34 -0.09 15 1 0.05 -0.01 0.04 0.03 -0.02 0.08 0.20 0.05 -0.40 16 1 -0.25 -0.27 0.14 -0.19 -0.23 0.12 0.10 0.36 -0.10 28 29 30 A A A Frequencies -- 1492.4610 1514.1680 1568.1091 Red. masses -- 1.1083 1.6331 1.4354 Frc consts -- 1.4544 2.2061 2.0796 IR Inten -- 1.1796 6.8690 2.5594 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 -0.01 2 1 -0.19 0.40 0.24 -0.09 0.11 0.06 0.18 -0.27 -0.20 3 1 -0.02 0.38 -0.31 -0.03 0.11 -0.10 0.03 -0.27 0.27 4 6 -0.01 -0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 -0.01 5 1 0.02 0.38 0.31 -0.03 -0.11 -0.10 0.03 0.27 0.27 6 1 0.19 0.40 -0.24 -0.09 -0.11 0.06 0.18 0.27 -0.20 7 6 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.03 0.05 0.04 8 1 0.00 0.00 0.00 0.27 -0.05 -0.41 0.10 0.02 -0.26 9 1 0.01 0.00 0.00 0.08 -0.30 -0.05 0.03 -0.32 -0.09 10 6 0.00 0.00 0.00 -0.02 0.16 0.01 0.02 -0.05 -0.02 11 1 0.00 0.01 0.00 0.15 -0.22 -0.13 -0.04 0.06 0.01 12 6 0.00 0.00 0.00 -0.02 -0.16 0.01 0.02 0.05 -0.02 13 6 0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 -0.05 0.04 14 1 0.00 0.01 0.00 0.15 0.22 -0.13 -0.04 -0.06 0.01 15 1 0.00 0.00 0.00 0.27 0.05 -0.41 0.10 -0.02 -0.26 16 1 -0.01 0.00 0.00 0.08 0.30 -0.05 0.03 0.32 -0.09 31 32 33 A A A Frequencies -- 1613.6648 1617.5809 3152.5847 Red. masses -- 2.4779 2.3686 1.0815 Frc consts -- 3.8015 3.6515 6.3329 IR Inten -- 1.3557 0.6223 3.9960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.12 -0.22 -0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 3 1 -0.04 -0.21 0.23 -0.01 0.00 -0.01 -0.02 0.02 0.03 4 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 0.21 0.23 0.01 0.00 0.01 0.02 0.02 -0.03 6 1 0.12 0.22 -0.21 0.01 0.00 0.00 0.00 0.01 0.02 7 6 0.06 -0.09 -0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 8 1 -0.07 -0.07 0.21 -0.16 -0.08 0.33 0.01 -0.20 0.02 9 1 -0.06 0.36 0.07 -0.06 0.38 0.03 0.02 0.03 -0.06 10 6 -0.06 0.16 0.04 -0.11 0.10 0.11 -0.03 -0.03 0.04 11 1 0.10 -0.14 -0.05 0.09 -0.37 -0.04 0.34 0.31 -0.49 12 6 -0.06 -0.16 0.04 0.11 0.10 -0.11 0.03 -0.03 -0.04 13 6 0.06 0.09 -0.06 -0.10 -0.10 0.10 0.00 0.01 0.00 14 1 0.10 0.14 -0.05 -0.09 -0.37 0.04 -0.34 0.31 0.49 15 1 -0.07 0.07 0.21 0.16 -0.08 -0.33 -0.01 -0.20 -0.02 16 1 -0.06 -0.36 0.07 0.06 0.38 -0.03 -0.02 0.03 0.06 34 35 36 A A A Frequencies -- 3161.8324 3162.8161 3170.0416 Red. masses -- 1.0534 1.0644 1.0617 Frc consts -- 6.2048 6.2735 6.2863 IR Inten -- 2.9771 23.0651 26.8526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 2 1 -0.05 -0.19 0.34 -0.01 -0.03 0.05 -0.02 -0.07 0.12 3 1 0.24 -0.27 -0.41 0.03 -0.04 -0.06 0.08 -0.09 -0.13 4 6 0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 5 1 -0.24 -0.27 0.41 0.04 0.04 -0.06 -0.08 -0.09 0.13 6 1 0.05 -0.19 -0.34 -0.01 0.03 0.05 0.02 -0.07 -0.12 7 6 0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.02 0.03 0.03 8 1 -0.01 0.15 -0.02 -0.02 0.48 -0.06 0.02 -0.50 0.06 9 1 -0.04 -0.05 0.13 -0.10 -0.13 0.29 0.12 0.15 -0.35 10 6 -0.01 0.00 0.01 0.02 0.02 -0.02 0.01 0.00 -0.01 11 1 0.05 0.05 -0.08 -0.19 -0.18 0.27 -0.09 -0.08 0.12 12 6 0.01 0.00 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 13 6 -0.01 -0.01 0.01 0.01 0.03 -0.02 0.02 0.03 -0.03 14 1 -0.05 0.05 0.08 -0.19 0.18 0.27 0.09 -0.08 -0.12 15 1 0.01 0.15 0.02 -0.02 -0.48 -0.06 -0.02 -0.50 -0.06 16 1 0.04 -0.05 -0.13 -0.10 0.13 0.29 -0.12 0.15 0.35 37 38 39 A A A Frequencies -- 3174.0740 3177.2078 3238.7198 Red. masses -- 1.0664 1.0834 1.1144 Frc consts -- 6.3299 6.4436 6.8872 IR Inten -- 10.4224 7.9215 1.0709 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.00 -0.01 0.00 0.02 0.01 -0.06 2 1 0.05 0.20 -0.36 0.01 0.05 -0.09 -0.06 -0.27 0.46 3 1 -0.24 0.26 0.40 -0.06 0.06 0.10 -0.17 0.19 0.27 4 6 0.02 0.05 0.00 0.00 0.01 0.00 -0.02 0.01 0.06 5 1 -0.24 -0.26 0.40 -0.06 -0.06 0.10 0.17 0.19 -0.27 6 1 0.05 -0.20 -0.36 0.01 -0.05 -0.09 0.06 -0.27 -0.46 7 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.02 0.02 8 1 0.00 0.02 0.00 -0.01 0.28 -0.03 -0.01 0.16 -0.02 9 1 0.01 0.01 -0.03 -0.09 -0.11 0.26 0.06 0.07 -0.17 10 6 0.01 0.01 -0.01 -0.03 -0.02 0.04 0.00 0.00 0.00 11 1 -0.09 -0.09 0.14 0.28 0.26 -0.40 0.01 0.01 -0.02 12 6 0.01 -0.01 -0.01 -0.03 0.02 0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 -0.02 -0.02 14 1 -0.09 0.09 0.14 0.28 -0.26 -0.40 -0.01 0.01 0.02 15 1 0.00 -0.02 0.00 -0.01 -0.28 -0.03 0.01 0.16 0.02 16 1 0.01 -0.01 -0.03 -0.09 0.11 0.26 -0.06 0.07 0.17 40 41 42 A A A Frequencies -- 3244.3479 3246.8098 3263.0790 Red. masses -- 1.1144 1.1141 1.1168 Frc consts -- 6.9112 6.9195 7.0062 IR Inten -- 8.1829 15.9548 22.2356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.07 2 1 -0.01 -0.04 0.07 -0.02 -0.10 0.17 -0.06 -0.28 0.48 3 1 -0.02 0.02 0.02 -0.07 0.08 0.12 -0.19 0.22 0.31 4 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.07 5 1 -0.02 -0.02 0.02 0.07 0.08 -0.12 -0.19 -0.22 0.31 6 1 -0.01 0.04 0.07 0.02 -0.10 -0.17 -0.06 0.28 0.48 7 6 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 0.01 -0.01 8 1 -0.03 0.43 -0.04 0.02 -0.38 0.04 0.00 -0.05 0.00 9 1 0.17 0.19 -0.48 -0.16 -0.18 0.47 -0.02 -0.02 0.06 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 0.04 -0.06 -0.03 -0.03 0.05 0.00 0.00 0.01 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 -0.01 -0.01 14 1 0.04 -0.04 -0.06 0.03 -0.03 -0.05 0.00 0.00 0.01 15 1 -0.03 -0.43 -0.04 -0.02 -0.38 -0.04 0.00 0.05 0.00 16 1 0.17 -0.19 -0.48 0.16 -0.18 -0.47 -0.02 0.02 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 -- 415.91519 521.88881 800.20082 X 0.99977 -0.00002 -0.02156 Y 0.00002 1.00000 0.00000 Z 0.02156 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20825 0.16596 0.10824 Rotational constants (GHZ): 4.33920 3.45810 2.25536 1 imaginary frequencies ignored. Zero-point vibrational energy 369072.3 (Joules/Mol) 88.21039 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.65 293.53 409.32 542.40 582.10 (Kelvin) 705.44 850.79 898.17 1002.44 1125.92 1173.16 1230.82 1309.75 1369.45 1397.85 1416.58 1428.74 1454.56 1463.19 1597.44 1603.85 1806.52 1814.16 1843.88 1909.49 2093.43 2147.32 2178.55 2256.16 2321.70 2327.34 4535.86 4549.17 4550.58 4560.98 4566.78 4571.29 4659.79 4667.89 4671.43 4694.84 Zero-point correction= 0.140572 (Hartree/Particle) Thermal correction to Energy= 0.146989 Thermal correction to Enthalpy= 0.147933 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396908 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.237 24.801 77.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.459 18.839 11.934 Vibration 1 0.614 1.917 2.860 Vibration 2 0.640 1.834 2.097 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.272 0.683 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872031D-51 -51.059468 -117.568770 Total V=0 0.397302D+14 13.599121 31.313133 Vib (Bot) 0.199985D-63 -63.699002 -146.672373 Vib (Bot) 1 0.149690D+01 0.175193 0.403397 Vib (Bot) 2 0.975854D+00 -0.010615 -0.024442 Vib (Bot) 3 0.674198D+00 -0.171213 -0.394232 Vib (Bot) 4 0.480618D+00 -0.318200 -0.732683 Vib (Bot) 5 0.439061D+00 -0.357476 -0.823118 Vib (Bot) 6 0.338079D+00 -0.470981 -1.084475 Vib (Bot) 7 0.254762D+00 -0.593865 -1.367424 Vib (V=0) 0.911142D+01 0.959586 2.209529 Vib (V=0) 1 0.207820D+01 0.317687 0.731502 Vib (V=0) 2 0.159649D+01 0.203166 0.467808 Vib (V=0) 3 0.133937D+01 0.126901 0.292200 Vib (V=0) 4 0.119354D+01 0.076836 0.176921 Vib (V=0) 5 0.116541D+01 0.066480 0.153075 Vib (V=0) 6 0.110357D+01 0.042800 0.098551 Vib (V=0) 7 0.106116D+01 0.025782 0.059365 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149189D+06 5.173737 11.912970 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040935 -0.000068497 0.000016837 2 1 0.000024208 -0.000025030 -0.000048529 3 1 -0.000019175 -0.000015203 0.000035948 4 6 0.000015516 -0.000080859 0.000000884 5 1 -0.000016036 -0.000012085 0.000038173 6 1 0.000045842 -0.000014019 -0.000034949 7 6 -0.000030187 0.000083666 -0.000021918 8 1 -0.000014167 -0.000012053 -0.000030638 9 1 0.000011354 -0.000011649 0.000043924 10 6 -0.000049338 0.000043450 -0.000005041 11 1 0.000005807 -0.000007494 -0.000009623 12 6 -0.000007520 0.000060096 0.000021297 13 6 -0.000021465 0.000088285 -0.000017608 14 1 0.000010439 -0.000005866 -0.000006509 15 1 0.000035049 0.000008330 0.000000669 16 1 -0.000031262 -0.000031073 0.000017082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088285 RMS 0.000034483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063225 RMS 0.000024535 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 --- -0.02039 0.00281 0.01564 0.01588 0.01842 Eigenvalues --- 0.01874 0.01897 0.01980 0.02051 0.02092 Eigenvalues --- 0.02192 0.02370 0.02568 0.02960 0.03124 Eigenvalues --- 0.07462 0.09661 0.10446 0.10787 0.10890 Eigenvalues --- 0.11331 0.11686 0.12844 0.13074 0.14127 Eigenvalues --- 0.15664 0.16837 0.19258 0.33963 0.34586 Eigenvalues --- 0.34799 0.35409 0.35493 0.35853 0.35877 Eigenvalues --- 0.36365 0.36735 0.37005 0.38611 0.49037 Eigenvalues --- 0.50080 0.518781000.000001000.000001000.00000 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 -0.00501 -0.00459 -0.09700 0.39937 0.26596 R6 R7 R8 R9 R10 1 0.10407 0.20165 0.12162 0.13594 -0.00459 R11 R12 R13 R14 R15 1 -0.00501 0.20165 0.39935 0.26598 0.10404 R16 R17 R18 R19 R20 1 0.13595 0.12162 -0.01017 -0.00650 -0.07633 R21 R22 R23 R24 R25 1 0.00070 0.07318 -0.07632 0.00070 -0.01017 R26 A1 A2 A3 A4 1 -0.00649 0.01576 0.04323 0.04678 0.04677 A5 A6 A7 A8 A9 1 0.04322 0.01576 0.02151 0.03937 0.04264 A10 A11 A12 A13 A14 1 -0.00589 0.03513 -0.02557 0.03513 -0.02557 A15 A16 A17 A18 D1 1 -0.00589 0.03937 0.04263 0.02151 -0.27277 D2 D3 D4 D5 D6 1 -0.00001 0.00001 0.27277 0.08165 0.06748 D7 D8 D9 D10 D11 1 -0.18728 -0.20146 0.00001 0.01658 -0.01656 D12 D13 D14 D15 D16 1 0.00001 -0.06746 0.20146 -0.08164 0.18728 Angle between quadratic step and forces= 76.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063616 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04892 -0.00006 0.00000 -0.00010 -0.00010 2.04882 R2 2.05285 -0.00004 0.00000 -0.00007 -0.00007 2.05278 R3 2.61873 0.00001 0.00000 0.00038 0.00038 2.61911 R4 4.29506 0.00004 0.00000 -0.00100 -0.00100 4.29406 R5 5.20411 -0.00001 0.00000 -0.00106 -0.00106 5.20305 R6 4.58339 -0.00001 0.00000 -0.00107 -0.00107 4.58232 R7 5.48001 0.00006 0.00000 0.00097 0.00097 5.48098 R8 4.79877 0.00003 0.00000 0.00090 0.00090 4.79967 R9 4.78474 0.00001 0.00000 -0.00004 -0.00004 4.78470 R10 2.05285 -0.00004 0.00000 -0.00007 -0.00007 2.05278 R11 2.04892 -0.00006 0.00000 -0.00010 -0.00010 2.04882 R12 5.48011 0.00006 0.00000 0.00086 0.00086 5.48097 R13 4.29521 0.00004 0.00000 -0.00117 -0.00117 4.29405 R14 5.20437 -0.00001 0.00000 -0.00133 -0.00133 5.20304 R15 4.58342 -0.00001 0.00000 -0.00110 -0.00110 4.58232 R16 4.78491 0.00001 0.00000 -0.00023 -0.00023 4.78468 R17 4.79892 0.00003 0.00000 0.00075 0.00075 4.79966 R18 2.05479 -0.00003 0.00000 -0.00007 -0.00007 2.05471 R19 2.04862 -0.00004 0.00000 -0.00010 -0.00010 2.04852 R20 2.61332 -0.00002 0.00000 0.00027 0.00027 2.61358 R21 2.05813 -0.00001 0.00000 -0.00004 -0.00004 2.05809 R22 2.65952 -0.00005 0.00000 -0.00032 -0.00032 2.65920 R23 2.61331 -0.00002 0.00000 0.00027 0.00027 2.61359 R24 2.05813 -0.00001 0.00000 -0.00004 -0.00004 2.05809 R25 2.05479 -0.00003 0.00000 -0.00007 -0.00007 2.05471 R26 2.04862 -0.00004 0.00000 -0.00010 -0.00010 2.04852 A1 2.01033 -0.00003 0.00000 -0.00037 -0.00037 2.00995 A2 2.09545 0.00002 0.00000 -0.00015 -0.00015 2.09531 A3 2.09424 0.00001 0.00000 -0.00008 -0.00008 2.09416 A4 2.09424 0.00001 0.00000 -0.00008 -0.00008 2.09416 A5 2.09545 0.00002 0.00000 -0.00015 -0.00015 2.09531 A6 2.01033 -0.00003 0.00000 -0.00038 -0.00038 2.00995 A7 1.99847 -0.00002 0.00000 -0.00031 -0.00031 1.99816 A8 2.09487 0.00001 0.00000 -0.00002 -0.00002 2.09485 A9 2.10594 0.00002 0.00000 -0.00002 -0.00002 2.10592 A10 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A11 2.13011 -0.00001 0.00000 -0.00024 -0.00024 2.12987 A12 2.05774 0.00001 0.00000 0.00019 0.00019 2.05793 A13 2.13011 -0.00001 0.00000 -0.00024 -0.00024 2.12987 A14 2.05774 0.00001 0.00000 0.00019 0.00019 2.05793 A15 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A16 2.09487 0.00001 0.00000 -0.00002 -0.00002 2.09485 A17 2.10594 0.00002 0.00000 -0.00002 -0.00002 2.10592 A18 1.99847 -0.00002 0.00000 -0.00031 -0.00031 1.99816 D1 -2.69443 0.00001 0.00000 0.00162 0.00162 -2.69280 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 2.69443 -0.00001 0.00000 -0.00162 -0.00162 2.69281 D5 -0.11402 0.00000 0.00000 -0.00022 -0.00022 -0.11424 D6 -3.01599 0.00000 0.00000 -0.00005 -0.00005 -3.01604 D7 -2.80357 -0.00001 0.00000 0.00073 0.00073 -2.80285 D8 0.57764 -0.00001 0.00000 0.00090 0.00090 0.57854 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 2.90375 0.00000 0.00000 -0.00022 -0.00022 2.90353 D11 -2.90371 0.00000 0.00000 0.00018 0.00018 -2.90353 D12 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D13 3.01601 0.00000 0.00000 0.00003 0.00003 3.01604 D14 -0.57762 0.00001 0.00000 -0.00093 -0.00093 -0.57854 D15 0.11403 0.00000 0.00000 0.00021 0.00021 0.11424 D16 2.80359 0.00001 0.00000 -0.00075 -0.00075 2.80285 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001920 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-1.024126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|22-Mar-2011|0||#N Geom= AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Title Card Required||0,1|C,0.0475457261,-0.0977634219,-0.0024725125|H,0.05826676 35,-0.1187088375,1.0815136439|H,1.025933682,-0.077491133,-0.4741136201 |C,-1.0454084705,-0.5931911922,-0.6955564092|H,-0.9235640539,-0.961181 7827,-1.7103648626|H,-1.8913984378,-1.0024671712,-0.1548403503|C,-0.03 49835271,2.1735802804,-0.0071833666|H,0.7981634053,2.4771994892,0.6221 056431|H,0.2074635095,2.0793045847,-1.0595924458|C,-1.3340153784,2.420 2484548,0.3979123243|H,-1.5027340616,2.8210648846,1.3964358013|C,-2.44 40105006,1.917157031,-0.3059779617|C,-2.302446399,1.1458643892,-1.4450 545659|H,-3.4166220926,1.9536428388,0.1827594106|H,-3.1735256104,0.677 0826605,-1.8964829594|H,-1.4781599604,1.3152581019,-2.1284947897||Vers ion=IA32W-G03RevE.01|State=1-A|HF=-234.5438964|RMSD=3.698e-009|RMSF=3. 448e-005|ZeroPoint=0.1405722|Thermal=0.1469889|Dipole=0.0738102,-0.134 1322,-0.0204709|DipoleDeriv=0.0340837,-0.0292494,-0.0514639,0.1054486, -0.1546289,0.0188207,0.0066702,0.0271496,0.0947724,0.0102794,0.0239647 ,0.0019575,-0.0014935,0.057652,0.006781,-0.0165512,0.013812,-0.0829347 ,-0.0865842,0.0057899,0.0351886,0.0303382,0.0945584,0.0101025,0.036695 ,0.016972,0.0055178,0.0341634,0.1214957,-0.0048423,0.0399966,-0.115998 6,-0.0015725,-0.1009683,0.073928,0.0560526,0.0592047,-0.0299845,0.0347 15,-0.0373745,0.0176862,-0.0749625,0.0209367,-0.054766,-0.0634044,-0.0 232248,-0.0649436,0.0391743,-0.040065,0.0067516,0.0088245,0.0580932,0. 0008967,0.0014735,0.0735245,-0.0288176,0.0301573,0.0277754,0.0824055,0 .0732127,-0.0074182,0.0007292,0.0449808,-0.0475824,-0.049392,-0.056467 4,-0.0897242,0.0382055,-0.0645827,-0.0632583,-0.0244113,0.0158446,0.02 74811,-0.0227827,-0.003498,-0.0186611,0.0455064,-0.0434658,0.0319198,- 0.0008143,-0.0862653,-0.0783739,0.1062709,-0.0365979,-0.0961598,-0.245 1566,0.0202311,0.0623823,0.1420585,0.1415833,0.0372286,0.0116856,0.029 365,0.0120344,0.0817274,-0.0550807,0.028709,-0.1199503,-0.1038344,0.08 40935,0.0273416,-0.0761704,0.1892356,-0.1848747,0.1366061,-0.1461591,- 0.0491723,-0.0810822,0.0957071,0.0159775,-0.005829,-0.0560939,0.060109 ,-0.0026608,0.0427633,0.045513,0.045046,-0.0998455,0.0179103,0.0669257 ,-0.0332052,0.0921947,-0.027356,0.1038688,-0.0425457,0.0227696,-0.0626 314,-0.0694265,-0.0731126,-0.0151384,0.0660155,-0.0205075,-0.0762925,- 0.0386973,0.0030794,-0.0575237,-0.03584,0.0704982,-0.016913,0.0578468, 0.0156099,0.0186092,0.0092981,-0.013599|Polar=77.523,-3.2729953,69.982 0422,7.4439588,12.8640484,59.8267547|PG=C01 [X(C6H10)]|NImag=1||0.6688 1023,0.08993626,0.08672142,0.01473528,0.03725454,0.66384077,-0.0582006 3,-0.00651699,0.00245795,0.05304779,0.00048711,-0.01799991,0.01151540, 0.00610066,0.03033058,0.00098139,0.00348698,-0.34864766,0.00049386,-0. 00133135,0.36622113,-0.28497236,-0.01007550,0.11272704,0.00305626,-0.0 0048685,-0.00163223,0.30089674,0.00067660,-0.01752923,0.00209121,-0.00 163343,-0.00024689,-0.00008618,0.01133077,0.03015858,0.11455653,-0.000 34324,-0.11562349,0.02699059,-0.00036099,-0.00923380,-0.12164177,-0.00 058779,0.11278746,-0.27381127,-0.04954163,-0.10396604,0.00548484,-0.00 679678,0.00184317,-0.01770321,-0.01870420,-0.01462808,0.54418753,-0.12 752481,-0.10887028,-0.07882789,-0.00126157,0.00234205,-0.00053708,-0.0 0143991,0.00134595,-0.00147096,0.24868069,0.25624418,-0.10612433,-0.03 035404,-0.17588378,-0.02588309,-0.01626611,-0.01190203,0.01369139,0.00 101960,0.01144285,-0.06017889,0.13978687,0.61894486,0.00334130,-0.0097 0350,-0.02757272,-0.00278811,-0.00451348,-0.00219959,0.00110990,0.0025 4433,-0.00008903,-0.05126671,-0.00101312,0.04345736,0.05346497,0.00708 587,0.00496680,-0.00738012,-0.00215436,0.00506299,-0.00060264,0.000962 23,-0.00429739,0.00112649,-0.00896049,-0.06581059,-0.10259831,-0.00238 531,0.06856186,0.00108593,-0.00563763,-0.01322215,-0.00197312,-0.00300 796,0.00029187,-0.00054771,0.00192186,0.00111536,0.03962290,-0.0957416 1,-0.30104974,-0.03528308,0.10098372,0.32181503,-0.01955027,-0.0099224 7,0.01182341,0.00086476,0.00288568,-0.00021440,-0.00170201,-0.00487425 ,-0.00227772,-0.21968516,-0.09655251,0.12030966,-0.00125078,-0.0003312 3,-0.00041087,0.24142871,-0.00466348,0.00452771,0.00937544,0.00139967, -0.00399512,0.00022106,-0.00171681,0.00487473,-0.00168475,-0.10585833, -0.07383750,0.04391579,0.00954823,0.00577731,-0.00517979,0.09949868,0. 07629394,-0.01570600,-0.00678769,0.01094785,-0.00000294,0.00125930,0.0 0140941,-0.00262195,-0.00283110,-0.00060589,0.12343230,0.04831389,-0.1 3132667,0.02033041,0.01193293,-0.01095049,-0.12455335,-0.05293422,0.13 187504,-0.02694290,-0.03227230,-0.01228525,-0.00130924,0.00454684,0.00 064917,-0.00069082,0.00992308,-0.00179082,0.02607733,-0.00947261,0.018 57812,-0.00155415,0.00266607,-0.00127028,-0.00154657,0.00208435,-0.000 96604,0.72070843,0.02534906,0.07222774,0.02398187,0.00360325,-0.014804 10,-0.00025515,0.00119232,-0.01151798,0.00272041,-0.05051332,0.0035041 0,-0.03115689,0.00140019,-0.00460872,0.00239605,0.00264175,-0.00442790 ,0.00015955,0.04179629,0.09630768,0.00237548,0.01686507,-0.01079116,-0 .00034177,0.00639097,0.00031711,0.00159085,-0.00389079,0.00030212,-0.0 0849437,-0.00073040,-0.00703872,-0.00031699,-0.00112881,0.00030762,0.0 0046511,-0.00130846,-0.00013451,-0.02039479,0.10766026,0.63033111,0.00 075201,-0.00007853,0.00035607,0.00001593,-0.00028699,0.00021375,0.0000 3216,-0.00025787,0.00008949,-0.00001363,0.00013978,0.00009248,0.000058 16,-0.00003067,0.00006156,0.00004271,0.00004159,-0.00000727,-0.2197556 8,-0.05911259,-0.12499354,0.23309139,-0.00459333,-0.00109065,-0.004226 03,-0.00051585,0.00058325,0.00033785,0.00018028,0.00013880,-0.00039971 ,0.00063813,-0.00117775,0.00053233,-0.00016463,-0.00008487,-0.00001900 ,-0.00006473,-0.00017755,-0.00014383,-0.06715425,-0.05558177,-0.054654 99,0.06571111,0.05206008,0.00180547,0.00183316,0.00130898,0.00009318,- 0.00036658,0.00013349,0.00005919,-0.00035596,-0.00014631,-0.00100198,0 .00059110,-0.00057681,0.00010433,0.00003569,0.00006017,0.00012801,-0.0 0008399,0.00011267,-0.12662354,-0.05296377,-0.15447126,0.13593228,0.05 641968,0.15661394,0.00011677,-0.00012279,-0.00050990,-0.00005593,0.000 08833,0.00008775,0.00011956,0.00097717,-0.00039669,0.00005264,-0.00061 611,0.00003062,0.00005237,-0.00011429,0.00002466,-0.00000158,-0.000068 63,-0.00003375,-0.07042899,0.00344136,0.05845682,0.00704830,-0.0012401 4,-0.02257607,0.06954614,-0.00538587,-0.02095199,0.00384529,-0.0000565 7,-0.00022328,-0.00014931,-0.00020216,0.00044485,0.00041415,0.00764261 ,-0.00189091,0.00578466,-0.00017733,0.00039265,-0.00035793,-0.00025701 ,0.00090800,-0.00011825,-0.00710201,-0.01913790,-0.02381131,0.00261608 ,0.00049181,-0.00848805,-0.00615528,0.03484119,0.00173269,0.00344474,- 0.00032087,-0.00022242,-0.00028352,0.00021045,-0.00061274,-0.00042820, 0.00078218,-0.00230950,0.00008377,-0.00076286,0.00010161,-0.00011471,0 .00003173,0.00007236,-0.00020550,0.00000761,0.06164628,-0.03422674,-0. 32975394,0.00488514,-0.00117411,-0.01331236,-0.06516772,0.03680625,0.3 4654671,0.02258893,0.06865430,0.02249126,0.00184853,-0.00746221,-0.000 13747,0.00053583,-0.00551803,0.00123086,-0.05191539,0.01710976,-0.0312 4403,0.00166171,-0.00498630,0.00223126,0.00244164,-0.00488295,0.000998 47,-0.35010981,-0.00399083,0.07691016,-0.01807616,0.00735958,0.0093628 1,-0.00068601,0.01499518,0.00095238,0.69022474,0.00533321,-0.00803772, -0.00155284,0.00110090,-0.00036739,-0.00082917,0.00016025,-0.00102706, 0.00043431,-0.00553228,0.00172834,-0.00823203,0.00112125,-0.00174290,0 .00074224,0.00018289,-0.00053447,0.00040577,0.05702105,-0.06392754,-0. 03548829,-0.01091584,0.00497287,0.00384763,0.00384387,0.00055341,-0.00 194467,0.00921624,0.24722620,0.00006332,0.00395370,0.00014964,-0.00060 893,0.00035025,0.00119736,-0.00052300,0.00024165,0.00022042,-0.0061835 5,0.00230099,-0.00234981,0.00038670,-0.00066822,0.00034349,0.00045792, -0.00105380,0.00029237,0.10193604,-0.03735133,-0.13787618,-0.01986117, 0.00585595,0.00789275,0.03067910,-0.00748689,-0.00551876,-0.03253305,0 .21710752,0.59295830,0.00017361,0.00067227,0.00030062,0.00010450,0.000 03422,-0.00003964,0.00011909,-0.00014743,-0.00002374,-0.00077414,0.000 21155,-0.00048297,-0.00002208,-0.00006409,0.00003891,0.00007013,-0.000 07335,-0.00000452,-0.00274657,0.00858230,0.03076758,0.00115893,-0.0001 5454,-0.00033842,-0.00484541,0.00179312,0.00123610,-0.06548789,0.01779 209,0.03769331,0.06804206,-0.00120216,-0.00244960,-0.00082475,-0.00004 971,0.00011433,0.00017085,0.00004337,0.00035721,-0.00013572,0.00223555 ,-0.00012978,0.00151788,-0.00016498,0.00030426,-0.00010785,-0.00012171 ,0.00012678,-0.00007818,-0.00204920,0.00400397,-0.00482859,0.00025187, -0.00430566,0.00168637,0.00025296,0.00619418,-0.00043805,0.01913027,-0 .07416422,-0.09708869,-0.01557195,0.07071080,0.00084121,0.00151239,0.0 0025486,0.00011921,-0.00024577,-0.00001624,-0.00003847,-0.00028602,0.0 0017829,-0.00112496,0.00031725,-0.00056858,0.00001856,-0.00008916,0.00 007858,0.00003993,-0.00011475,-0.00002556,0.00138662,-0.00439095,-0.00 650202,0.00013050,0.00244236,0.00046886,0.00136563,-0.00318800,0.00122 384,0.03617456,-0.10164166,-0.28469863,-0.04206900,0.11235694,0.300492 44,-0.01225934,-0.02189483,-0.00675935,-0.00049732,0.00257997,-0.00034 627,-0.00023651,0.00322887,-0.00053245,0.01448148,-0.00489793,0.009885 18,-0.00045787,0.00144099,-0.00113113,-0.00049418,0.00179694,-0.000381 41,-0.05472569,0.01444238,-0.00839200,-0.00366527,0.00089016,0.0021523 7,0.00076245,-0.00396383,-0.00121066,-0.23883456,-0.07422718,-0.104321 56,0.00697761,-0.00051138,0.00633210,0.67200372,-0.01122853,-0.0266802 5,-0.01214419,-0.00090977,0.00295687,-0.00005195,-0.00027638,0.0017373 1,-0.00085112,0.03910595,-0.02439670,0.01648037,-0.00092096,0.00184094 ,-0.00103636,-0.00138343,0.00318444,-0.00184151,-0.01970379,0.02501799 ,0.00785870,0.00201804,0.00466698,-0.00177055,0.00073882,-0.00740024,- 0.00031567,-0.05258278,-0.09134208,-0.06639133,-0.01051998,-0.00338830 ,-0.00507595,0.05872029,0.29585582,-0.02325613,-0.04157227,-0.01359641 ,-0.00093227,0.00389348,-0.00026020,-0.00054828,0.00466339,-0.00123856 ,0.04611713,-0.01947928,0.02462006,-0.00174720,0.00438483,-0.00165426, -0.00375784,0.00546733,-0.00001221,-0.03485007,0.03919221,0.02425507,0 .00330157,-0.00541750,0.00170054,-0.00092754,-0.00527062,-0.00030447,- 0.03277816,-0.04769017,-0.16217515,-0.02485161,-0.01171526,-0.01186301 ,-0.06227938,0.24026651,0.56255433,-0.02221106,-0.02222092,-0.01377379 ,-0.00154097,0.00299227,0.00021265,-0.00054894,0.00266237,-0.00153023, 0.02995479,-0.02822659,0.02306526,-0.00254459,0.00678473,-0.00183354,- 0.00067758,0.00254284,0.00022038,-0.01731462,0.01686375,-0.00095785,0. 00009756,-0.00142861,0.00087608,-0.00125569,-0.00360350,-0.00101393,0. 03166974,-0.00650844,-0.02015119,-0.00400219,-0.00312484,-0.00307657,- 0.11767150,-0.01546185,0.01318676,0.56536748,0.03196987,0.04503589,0.0 2036435,0.00104386,-0.00474146,-0.00032082,0.00017342,-0.00537281,0.00 121110,-0.06787534,0.02010650,-0.03546483,0.00472269,-0.01095550,0.005 47292,0.00861176,-0.01356924,0.00254475,0.02563348,-0.03727338,-0.0100 1234,0.00055653,-0.00104861,-0.00054878,-0.00086394,0.00652059,-0.0015 2317,-0.05775082,-0.01947045,-0.02475804,-0.00238346,0.00622309,-0.002 86174,0.02544440,-0.13119619,-0.12572474,0.18991290,0.26249930,0.00389 584,0.01068338,-0.00027876,-0.00022406,-0.00104662,0.00017377,0.000200 58,-0.00118566,0.00006667,-0.00443826,-0.00001531,-0.01557304,0.002498 97,-0.00493481,0.00159652,-0.00245169,0.00398117,-0.00154692,0.0122041 1,-0.00960923,-0.00597372,0.00093038,0.00015399,-0.00085191,0.00135966 ,0.00248831,0.00099511,-0.03438918,-0.02038861,-0.01765133,-0.00111376 ,-0.00184397,0.00090759,0.05258152,-0.15929075,-0.30305059,-0.07819677 ,0.22005901,0.61948204,0.00040219,0.00003683,0.00008233,-0.00007729,-0 .00000713,0.00000366,0.00003624,-0.00010713,-0.00004083,-0.00015683,-0 .00003446,0.00010898,0.00001771,0.00007878,-0.00003241,0.00001232,0.00 016812,-0.00000800,-0.00135389,-0.00362428,-0.00353903,-0.00117477,0.0 0060547,0.00036356,0.00016875,0.00002897,0.00013852,-0.02060059,0.0020 5239,0.01303371,0.00099750,0.00075968,-0.00058354,-0.27379454,0.004157 37,0.11133391,0.00005300,-0.00119620,-0.00008911,0.29305606,-0.0016917 1,-0.00223033,-0.00105432,-0.00002772,0.00022961,0.00002748,-0.0000347 1,0.00033180,-0.00007812,0.00255220,-0.00099955,0.00156411,-0.00012987 ,0.00040188,-0.00022035,-0.00017538,0.00013697,0.00013196,-0.00335486, 0.00501184,-0.00385059,-0.00061221,0.00059286,0.00001667,0.00041312,-0 .00067773,0.00037759,-0.00886302,0.00419010,0.00808654,0.00065457,-0.0 0274121,0.00148821,0.00044050,-0.04603014,-0.01569915,0.01496814,0.006 70822,-0.00882786,-0.00339201,0.03553573,0.00051350,0.00061086,0.00035 581,0.00000848,-0.00004463,0.00001896,-0.00000014,-0.00014170,-0.00000 730,-0.00094089,0.00035123,-0.00086380,-0.00000492,-0.00009817,0.00023 483,0.00013868,-0.00012547,0.00005325,-0.00123905,-0.00357697,-0.00052 984,-0.00081013,0.00018852,0.00023165,-0.00033361,0.00013277,-0.000123 82,-0.01750246,0.00002032,0.00813700,-0.00003274,0.00180468,0.00043176 ,0.11455339,-0.01489920,-0.10452816,0.02533740,-0.00054142,-0.01200651 ,-0.12040251,0.01991114,0.11065535,-0.00030285,-0.00017077,-0.00033493 ,-0.00006509,0.00016074,0.00000022,0.00002641,0.00004087,-0.00003271,- 0.00077732,-0.00161021,0.00014762,-0.00036320,0.00017174,0.00018758,0. 00020522,0.00002677,-0.00035315,-0.00080570,0.00048240,-0.00021016,0.0 0014517,-0.00033948,-0.00023483,0.00035565,0.00038730,-0.00022047,0.00 057715,-0.00087411,0.00210076,0.00026704,0.00007778,0.00029457,0.00722 172,0.00332704,0.00441664,-0.24064246,-0.10826154,-0.09078096,0.000802 04,0.00136702,-0.00131546,0.24858255,0.00001902,-0.00153889,0.00002915 ,0.00021270,0.00002420,0.00006645,0.00013562,0.00009004,0.00013784,0.0 0490542,0.00283709,0.00214259,-0.00000187,0.00033190,-0.00035711,-0.00 037171,0.00075164,0.00011797,0.00093939,0.00017607,0.00139819,-0.00016 302,0.00052043,-0.00000386,0.00026464,-0.00046612,0.00012314,0.0029773 4,0.00343067,-0.00585773,-0.00108605,-0.00015724,-0.00079783,-0.017839 82,-0.00518934,-0.00639107,-0.10232490,-0.08950911,-0.05545019,0.00114 143,-0.00313953,0.00271149,0.11394495,0.09259889,0.00026837,0.00105315 ,0.00007402,-0.00009622,-0.00007907,0.00001860,-0.00004748,0.00002138, -0.00008313,-0.00273336,-0.00075632,-0.00108656,0.00002883,0.00001643, 0.00005573,0.00021567,-0.00016653,-0.00022454,0.00093626,-0.00030891,- 0.00117376,-0.00011564,-0.00006175,0.00021996,-0.00034173,0.00017818,0 .00040912,0.00130312,-0.00520891,-0.00130507,-0.00091760,-0.00054083,- 0.00046005,-0.02274048,-0.00894204,-0.00724308,-0.08764614,-0.06046308 ,-0.09965884,-0.00039487,0.00247072,-0.00034047,0.09666590,0.06475888, 0.10058318,0.00206563,0.00322059,0.00022801,0.00011197,-0.00032238,0.0 0008397,-0.00007836,-0.00014170,0.00011660,-0.00413495,0.00650805,-0.0 0545334,0.00054137,-0.00016366,-0.00077066,-0.00015737,0.00015637,-0.0 0034318,0.00249886,-0.00255402,-0.00292550,0.00024319,0.00027083,-0.00 010243,-0.00094904,-0.00055971,-0.00000763,-0.00583788,0.00023371,-0.0 0216839,-0.00003218,0.00004447,0.00018963,0.00118980,0.00491994,0.0075 7247,-0.21873297,-0.04973761,0.13801274,0.00161211,-0.00211405,0.00203 045,-0.01522634,-0.00275316,0.01561537,0.23688616,-0.00456710,-0.00610 071,-0.00244711,-0.00033507,0.00073428,-0.00014704,0.00005408,0.000512 10,-0.00013191,0.00802182,-0.01099513,0.01132800,-0.00016164,-0.000140 61,0.00014881,0.00023370,-0.00003974,-0.00013134,-0.00350152,0.0050299 1,-0.00046862,0.00012270,-0.00056021,0.00015126,-0.00083907,0.00040149 ,-0.00018115,0.00659426,-0.00148776,0.00275942,0.00026073,-0.00069861, 0.00057468,0.01435047,0.00036289,-0.01890769,-0.05382735,-0.03395685,0 .02522713,-0.00066783,0.00267947,-0.00630343,-0.00873050,-0.00076070,0 .00802869,0.04299234,0.04502016,0.00223145,0.00399689,0.00143235,0.000 12154,-0.00037678,0.00006779,-0.00005528,-0.00016570,0.00004312,-0.005 01562,0.00581374,-0.00602537,0.00028675,-0.00086517,0.00094572,0.00001 515,-0.00010353,0.00012858,0.00208324,-0.00227041,-0.00126790,-0.00020 546,0.00016623,0.00061564,-0.00171721,-0.00077925,-0.00010968,-0.00307 052,0.00041855,0.00038358,-0.00016253,0.00006518,0.00009787,0.02259012 ,0.00800503,-0.00720389,0.14528147,0.01256685,-0.16663010,0.00002563,- 0.00434403,-0.00171871,-0.01033062,-0.00262791,0.01021488,-0.15207812, -0.01949970,0.16902612||-0.00004094,0.00006850,-0.00001684,-0.00002421 ,0.00002503,0.00004853,0.00001917,0.00001520,-0.00003595,-0.00001552,0 .00008086,-0.00000088,0.00001604,0.00001209,-0.00003817,-0.00004584,0. 00001402,0.00003495,0.00003019,-0.00008367,0.00002192,0.00001417,0.000 01205,0.00003064,-0.00001135,0.00001165,-0.00004392,0.00004934,-0.0000 4345,0.00000504,-0.00000581,0.00000749,0.00000962,0.00000752,-0.000060 10,-0.00002130,0.00002146,-0.00008828,0.00001761,-0.00001044,0.0000058 7,0.00000651,-0.00003505,-0.00000833,-0.00000067,0.00003126,0.00003107 ,-0.00001708|||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 9 minutes 35.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 16:44:50 2011.