Entering Link 1 = C:\G03W\l1.exe PID= 2828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Feb-2011 ****************************************** %chk=H:\Module 3\Chair_TS_Guess_opt1_mr308.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Chair_TS_Guess_opt1_mr308 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 4 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 6 B8 1 A7 3 D6 0 C 6 B9 1 A8 3 D7 0 H 10 B10 6 A9 1 D8 0 C 10 B11 6 A10 1 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07564 B2 1.38855 B3 1.07223 B4 1.07398 B5 1.38856 B6 1.07399 B7 1.07222 B8 2.51608 B9 2.2 B10 1.07398 B11 1.38855 B12 1.07564 B13 1.38856 B14 1.07399 B15 1.07222 A1 117.84649 A2 121.41996 A3 121.12196 A4 124.30532 A5 121.12093 A6 121.4215 A7 113.29123 A8 88.17084 A9 82.94144 A10 92.77695 A11 117.84649 A12 124.30532 A13 121.12093 A14 121.4215 D1 0. D2 -180. D3 180. D4 0. D5 180. D6 89.81465 D7 91.12916 D8 65.65652 D9 -55.36867 D10 -96.57061 D11 83.42939 D12 0. D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.5638 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4368 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.5697 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.5412 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.4118 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.6158 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.1274 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.2636 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.4325 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.3492 calculate D2E/DX2 analytically ! ! R16 R(5,12) 2.6311 calculate D2E/DX2 analytically ! ! R17 R(5,14) 2.4153 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.5161 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.2 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.3265 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.6578 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.4801 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.675 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.4472 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R28 R(10,11) 1.074 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3886 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 117.4581 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 121.42 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.122 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 117.8465 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 124.3053 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8482 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -180.0 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075639 3 6 0 1.227756 0.000000 -0.648596 4 1 0 2.149396 0.000000 -0.100636 5 1 0 1.289120 0.000000 -1.720819 6 6 0 -1.227744 0.000000 -0.648636 7 1 0 -1.289057 0.000000 -1.720871 8 1 0 -2.149409 0.000000 -0.100732 9 1 0 -2.103906 -2.311028 -1.119982 10 6 0 -1.185896 -2.198452 -0.577520 11 1 0 -1.253542 -2.033413 0.481543 12 6 0 0.045138 -2.263012 -1.216622 13 1 0 0.051468 -2.430400 -2.279138 14 6 0 1.268525 -2.125701 -0.574317 15 1 0 1.323500 -1.957026 0.484915 16 1 0 2.193009 -2.183660 -1.114350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 H 3.319884 3.819427 4.082037 4.946766 4.149033 10 C 2.563800 2.995409 3.265572 4.023031 3.502288 11 H 2.436806 2.461522 3.401298 4.006706 3.930686 12 C 2.569714 3.221447 2.615810 3.285506 2.631146 13 H 3.332261 4.142948 3.154230 3.879951 2.783945 14 C 2.541181 2.974914 2.127389 2.349237 2.415263 15 H 2.411793 2.435274 2.263618 2.203389 2.948965 16 H 3.289290 3.791267 2.432490 2.407880 2.439916 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 H 2.516083 2.523073 2.526221 0.000000 10 C 2.200000 2.480138 2.447218 1.072232 0.000000 11 H 2.326530 2.997775 2.297040 1.834412 1.073977 12 C 2.657830 2.674989 3.344020 2.151751 1.388547 13 H 3.194020 2.831168 3.936515 2.450210 2.116689 14 C 3.279556 3.517728 4.052796 3.421313 2.455500 15 H 3.409360 3.939657 4.029148 3.801069 2.735712 16 H 4.084949 4.154638 4.965116 4.298805 3.421315 11 12 13 14 15 11 H 0.000000 12 C 2.150127 0.000000 13 H 3.079286 1.075639 0.000000 14 C 2.735723 1.388555 2.116715 0.000000 15 H 2.578176 2.150131 3.079308 1.073986 0.000000 16 H 3.801073 2.151768 2.450267 1.072224 1.834409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086981 -1.200249 -0.357723 2 1 0 -0.102246 -1.433860 -1.407577 3 6 0 1.148191 -1.125575 0.272227 4 1 0 2.060711 -1.294270 -0.264923 5 1 0 1.224681 -0.896015 1.318591 6 6 0 -1.303730 -0.993187 0.278461 7 1 0 -1.349737 -0.757011 1.325147 8 1 0 -2.231828 -1.062495 -0.253983 9 1 0 -2.051588 1.408839 0.237766 10 6 0 -1.148477 1.131813 -0.269508 11 1 0 -1.239648 0.744596 -1.267094 12 6 0 0.093194 1.267171 0.337116 13 1 0 0.123310 1.660734 1.337717 14 6 0 1.298533 0.927890 -0.262994 15 1 0 1.329613 0.530482 -1.260263 16 1 0 2.232351 1.051825 0.249147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4022411 4.2232539 2.5256902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5645744935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.568683314 A.U. after 14 cycles Convg = 0.1636D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 47 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 66.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17207 -11.17134 -11.17016 -11.16880 -11.15590 Alpha occ. eigenvalues -- -11.15108 -1.10366 -1.02491 -0.95823 -0.86944 Alpha occ. eigenvalues -- -0.76440 -0.75700 -0.65487 -0.63801 -0.61867 Alpha occ. eigenvalues -- -0.58106 -0.54185 -0.51668 -0.50311 -0.49958 Alpha occ. eigenvalues -- -0.48517 -0.28746 -0.28502 Alpha virt. eigenvalues -- 0.14380 0.18556 0.26568 0.27703 0.28474 Alpha virt. eigenvalues -- 0.29219 0.33035 0.34574 0.37126 0.37190 Alpha virt. eigenvalues -- 0.38312 0.39373 0.42673 0.52841 0.55848 Alpha virt. eigenvalues -- 0.57342 0.61081 0.89522 0.90062 0.91437 Alpha virt. eigenvalues -- 0.94255 0.96256 1.00260 1.03695 1.05330 Alpha virt. eigenvalues -- 1.06377 1.08730 1.12286 1.17041 1.19062 Alpha virt. eigenvalues -- 1.22690 1.29139 1.30682 1.32517 1.34632 Alpha virt. eigenvalues -- 1.35845 1.37359 1.41385 1.42798 1.43081 Alpha virt. eigenvalues -- 1.48732 1.55271 1.61441 1.64546 1.72260 Alpha virt. eigenvalues -- 1.79366 1.84756 2.16590 2.18141 2.26622 Alpha virt. eigenvalues -- 2.77023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.384615 0.404143 0.446533 -0.047226 -0.049479 0.472931 2 H 0.404143 0.454015 -0.039846 -0.001220 0.001834 -0.038381 3 C 0.446533 -0.039846 5.386411 0.393033 0.398161 -0.093432 4 H -0.047226 -0.001220 0.393033 0.455961 -0.019713 0.002382 5 H -0.049479 0.001834 0.398161 -0.019713 0.452365 0.001688 6 C 0.472931 -0.038381 -0.093432 0.002382 0.001688 5.345599 7 H -0.050387 0.001842 0.001558 0.000003 0.001362 0.398310 8 H -0.047583 -0.001276 0.002391 -0.000046 0.000005 0.392732 9 H 0.000988 -0.000001 0.000070 0.000000 0.000001 -0.003255 10 C -0.064733 0.000212 -0.015822 0.000133 0.000520 0.032991 11 H -0.008527 0.000832 0.000553 -0.000009 0.000015 -0.019372 12 C -0.106360 0.001149 -0.061020 0.001228 -0.003055 -0.052417 13 H 0.000689 0.000003 0.000524 -0.000012 0.000520 0.000534 14 C -0.070883 0.000163 0.050897 -0.011606 -0.014013 -0.015254 15 H -0.009160 0.001062 -0.025119 -0.001334 0.001430 0.000591 16 H 0.001339 -0.000002 -0.006613 -0.000999 -0.000701 0.000078 7 8 9 10 11 12 1 C -0.050387 -0.047583 0.000988 -0.064733 -0.008527 -0.106360 2 H 0.001842 -0.001276 -0.000001 0.000212 0.000832 0.001149 3 C 0.001558 0.002391 0.000070 -0.015822 0.000553 -0.061020 4 H 0.000003 -0.000046 0.000000 0.000133 -0.000009 0.001228 5 H 0.001362 0.000005 0.000001 0.000520 0.000015 -0.003055 6 C 0.398310 0.392732 -0.003255 0.032991 -0.019372 -0.052417 7 H 0.454140 -0.020428 -0.000464 -0.010070 0.001029 -0.002461 8 H -0.020428 0.456477 -0.000619 -0.006792 -0.000818 0.000852 9 H -0.000464 -0.000619 0.453031 0.391597 -0.021007 -0.045659 10 C -0.010070 -0.006792 0.391597 5.358360 0.403146 0.471197 11 H 0.001029 -0.000818 -0.021007 0.403146 0.465157 -0.050994 12 C -0.002461 0.000852 -0.045659 0.471197 -0.050994 5.340139 13 H 0.000398 -0.000008 -0.001376 -0.037651 0.001825 0.405725 14 C 0.000438 0.000100 0.002368 -0.094712 0.001996 0.444422 15 H 0.000014 -0.000006 0.000007 0.002146 0.001286 -0.049880 16 H 0.000000 0.000000 -0.000043 0.002359 0.000006 -0.045323 13 14 15 16 1 C 0.000689 -0.070883 -0.009160 0.001339 2 H 0.000003 0.000163 0.001062 -0.000002 3 C 0.000524 0.050897 -0.025119 -0.006613 4 H -0.000012 -0.011606 -0.001334 -0.000999 5 H 0.000520 -0.014013 0.001430 -0.000701 6 C 0.000534 -0.015254 0.000591 0.000078 7 H 0.000398 0.000438 0.000014 0.000000 8 H -0.000008 0.000100 -0.000006 0.000000 9 H -0.001376 0.002368 0.000007 -0.000043 10 C -0.037651 -0.094712 0.002146 0.002359 11 H 0.001825 0.001996 0.001286 0.000006 12 C 0.405725 0.444422 -0.049880 -0.045323 13 H 0.453158 -0.039074 0.001821 -0.001316 14 C -0.039074 5.395028 0.402753 0.391634 15 H 0.001821 0.402753 0.465082 -0.020379 16 H -0.001316 0.391634 -0.020379 0.451246 Mulliken atomic charges: 1 1 C -0.256899 2 H 0.215471 3 C -0.438277 4 H 0.229426 5 H 0.229060 6 C -0.425725 7 H 0.224717 8 H 0.225019 9 H 0.224364 10 C -0.432879 11 H 0.224883 12 C -0.247543 13 H 0.214240 14 C -0.444258 15 H 0.229687 16 H 0.228714 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041429 2 H 0.000000 3 C 0.020209 4 H 0.000000 5 H 0.000000 6 C 0.024011 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.016368 11 H 0.000000 12 C -0.033303 13 H 0.000000 14 C 0.014144 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.139596 2 H 0.026872 3 C -0.030010 4 H 0.054886 5 H 0.029319 6 C -0.019757 7 H 0.025655 8 H 0.053892 9 H 0.051425 10 C -0.005390 11 H 0.025344 12 C -0.169159 13 H 0.024017 14 C -0.008716 15 H 0.031052 16 H 0.050167 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.112724 2 H 0.000000 3 C 0.054195 4 H 0.000000 5 H 0.000000 6 C 0.059790 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.071379 11 H 0.000000 12 C -0.145143 13 H 0.000000 14 C 0.072503 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 562.2924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0528 Y= -0.0630 Z= 0.0641 Tot= 0.1042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9471 YY= -46.9027 ZZ= -36.5751 XY= -0.7885 XZ= 0.1843 YZ= 2.5412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5278 YY= -7.4277 ZZ= 2.8999 XY= -0.7885 XZ= 0.1843 YZ= 2.5412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0492 YYY= 1.3140 ZZZ= 0.4939 XYY= -0.2524 XXY= 0.1113 XXZ= 0.1649 XZZ= -0.0452 YZZ= -0.8027 YYZ= 1.4657 XYZ= 0.1940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.0663 YYYY= -389.3173 ZZZZ= -91.0923 XXXY= -2.8950 XXXZ= 1.3835 YYYX= -3.6196 YYYZ= 11.6326 ZZZX= 0.3967 ZZZY= 5.2638 XXYY= -115.3540 XXZZ= -70.3112 YYZZ= -72.9795 XXYZ= 6.2658 YYXZ= -0.0709 ZZXY= -0.3642 N-N= 2.325645744935D+02 E-N=-1.003347233333D+03 KE= 2.312376788109D+02 Exact polarizability: 77.899 -0.353 69.023 -0.240 -3.175 52.372 Approx polarizability: 78.805 -0.805 63.374 -0.067 -0.514 48.464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010707018 0.084530102 -0.005744558 2 1 -0.000020940 -0.000796349 0.000288046 3 6 -0.015166346 -0.037923089 0.006384233 4 1 -0.000346259 0.014184956 -0.000641211 5 1 0.000478274 0.015302685 0.002369392 6 6 0.025800169 -0.029492799 0.012190386 7 1 -0.000515918 0.012401060 0.002473457 8 1 0.000378458 0.009409377 -0.000385674 9 1 0.000396319 -0.007320294 0.001138116 10 6 0.022296679 0.028085934 -0.015205225 11 1 -0.001370345 -0.021137855 -0.001192422 12 6 -0.008707133 -0.069113395 0.007638168 13 1 0.000005028 0.000648351 -0.000166414 14 6 -0.015205370 0.036872780 -0.010418517 15 1 0.002550718 -0.025109015 -0.000382216 16 1 0.000133685 -0.010542448 0.001654438 ------------------------------------------------------------------- Cartesian Forces: Max 0.084530102 RMS 0.020797339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028653981 RMS 0.008979859 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04696 0.00803 0.01333 0.01375 0.01594 Eigenvalues --- 0.01841 0.02062 0.02149 0.02295 0.02302 Eigenvalues --- 0.02345 0.02739 0.03004 0.03569 0.03991 Eigenvalues --- 0.04294 0.07166 0.10154 0.10552 0.10827 Eigenvalues --- 0.11922 0.12282 0.12379 0.12484 0.15198 Eigenvalues --- 0.15433 0.16976 0.17754 0.27635 0.36640 Eigenvalues --- 0.36906 0.37311 0.37911 0.38512 0.38962 Eigenvalues --- 0.39044 0.39480 0.40075 0.40181 0.46050 Eigenvalues --- 0.46674 0.492171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00011 -0.13669 0.13111 -0.11699 0.02688 R6 R7 R8 R9 R10 1 0.00715 0.13276 -0.02727 -0.00461 -0.00760 R11 R12 R13 R14 R15 1 0.13369 0.38038 0.07704 0.17806 0.15239 R16 R17 R18 R19 R20 1 -0.02215 0.10955 0.00719 0.00433 -0.18276 R21 R22 R23 R24 R25 1 -0.35522 -0.07153 -0.11904 -0.10170 0.02000 R26 R27 R28 R29 R30 1 -0.16430 0.00588 0.00614 0.13165 -0.00009 R31 R32 R33 A1 A2 1 -0.13654 -0.00658 -0.00650 0.02535 -0.02238 A3 A4 A5 A6 A7 1 -0.00297 0.00356 0.02953 -0.03309 -0.02934 A8 A9 A10 A11 A12 1 0.00328 0.02607 0.03145 -0.00344 -0.02801 A13 A14 A15 A16 A17 1 -0.02285 -0.00164 0.02449 0.02839 0.00857 A18 D1 D2 D3 D4 1 -0.03697 0.21815 -0.10919 0.22014 -0.10721 D5 D6 D7 D8 D9 1 -0.09822 0.20221 -0.10020 0.20022 0.19365 D10 D11 D12 D13 D14 1 0.19379 -0.10756 -0.10742 -0.11864 0.20759 D15 D16 1 -0.11850 0.20773 RFO step: Lambda0=1.031525880D-03 Lambda=-4.31224507D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.02724214 RMS(Int)= 0.00101209 Iteration 2 RMS(Cart)= 0.00088064 RMS(Int)= 0.00073960 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00073960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00029 0.00000 -0.00010 -0.00010 2.03256 R2 2.62397 -0.01866 0.00000 -0.01535 -0.01564 2.60834 R3 2.62399 -0.02865 0.00000 -0.00996 -0.01023 2.61376 R4 4.84488 0.00394 0.00000 0.02466 0.02455 4.86943 R5 4.60490 0.00428 0.00000 0.05196 0.05293 4.65782 R6 4.85606 0.02601 0.00000 0.11023 0.11047 4.96652 R7 4.80214 0.00385 0.00000 0.03966 0.03973 4.84187 R8 4.55763 0.00563 0.00000 0.05350 0.05432 4.61195 R9 2.02622 -0.00450 0.00000 -0.00208 -0.00182 2.02441 R10 2.02952 -0.00209 0.00000 -0.00202 -0.00201 2.02751 R11 4.94317 0.00183 0.00000 0.02544 0.02579 4.96895 R12 4.02018 -0.00222 0.00000 -0.01492 -0.01488 4.00530 R13 4.27762 0.00467 0.00000 0.02968 0.02918 4.30680 R14 4.59674 0.00527 0.00000 0.02970 0.02920 4.62594 R15 4.43941 0.00911 0.00000 0.04989 0.04931 4.48873 R16 4.97215 0.00096 0.00000 0.02060 0.02109 4.99323 R17 4.56419 -0.00096 0.00000 -0.00186 -0.00209 4.56209 R18 2.02954 -0.00100 0.00000 -0.00093 -0.00093 2.02861 R19 2.02621 -0.00449 0.00000 -0.00173 -0.00142 2.02479 R20 4.75471 0.00640 0.00000 -0.00340 -0.00391 4.75079 R21 4.15740 0.00071 0.00000 -0.06507 -0.06485 4.09255 R22 4.39650 0.00179 0.00000 0.00547 0.00492 4.40143 R23 5.02257 0.00044 0.00000 0.00402 0.00430 5.02687 R24 4.68678 -0.00281 0.00000 -0.02845 -0.02869 4.65809 R25 5.05500 -0.00066 0.00000 0.01400 0.01456 5.06956 R26 4.62457 0.00906 0.00000 0.01487 0.01423 4.63880 R27 2.02622 -0.00328 0.00000 -0.00082 -0.00055 2.02568 R28 2.02952 -0.00538 0.00000 -0.00362 -0.00352 2.02600 R29 2.62397 -0.02590 0.00000 -0.00815 -0.00868 2.61529 R30 2.03266 0.00006 0.00000 -0.00057 -0.00057 2.03209 R31 2.62399 -0.01602 0.00000 -0.01365 -0.01416 2.60983 R32 2.02954 -0.00643 0.00000 -0.00457 -0.00447 2.02507 R33 2.02621 -0.00272 0.00000 -0.00103 -0.00078 2.02543 A1 2.05681 0.00189 0.00000 0.00874 0.00872 2.06553 A2 2.05684 0.00185 0.00000 0.00773 0.00771 2.06455 A3 2.16954 -0.00374 0.00000 -0.01646 -0.01753 2.15201 A4 2.11918 0.00018 0.00000 0.00390 0.00309 2.12227 A5 2.11398 0.00006 0.00000 -0.00431 -0.00553 2.10845 A6 2.05003 -0.00024 0.00000 0.00041 -0.00037 2.04966 A7 2.11396 0.00149 0.00000 -0.00670 -0.00879 2.10517 A8 2.11920 -0.00092 0.00000 0.00516 0.00355 2.12275 A9 2.05002 -0.00058 0.00000 0.00154 -0.00005 2.04997 A10 2.05003 -0.00027 0.00000 0.00371 0.00228 2.05231 A11 2.11918 0.00066 0.00000 0.00616 0.00460 2.12378 A12 2.11398 -0.00040 0.00000 -0.00987 -0.01225 2.10173 A13 2.05681 0.00375 0.00000 0.00978 0.00975 2.06656 A14 2.16954 -0.00746 0.00000 -0.02053 -0.02150 2.14804 A15 2.05684 0.00370 0.00000 0.01074 0.01072 2.06755 A16 2.11396 -0.00145 0.00000 -0.00704 -0.00850 2.10545 A17 2.11920 0.00114 0.00000 0.00528 0.00451 2.12371 A18 2.05002 0.00031 0.00000 0.00176 0.00111 2.05113 D1 0.00000 -0.01062 0.00000 -0.04359 -0.04368 -0.04368 D2 3.14159 0.00783 0.00000 0.03881 0.03892 -3.10267 D3 3.14159 0.00035 0.00000 0.00813 0.00737 -3.13422 D4 0.00000 0.01879 0.00000 0.09053 0.08997 0.08997 D5 3.14159 -0.00794 0.00000 -0.05076 -0.05080 3.09080 D6 0.00000 0.00658 0.00000 0.06237 0.06243 0.06243 D7 0.00000 -0.01890 0.00000 -0.10249 -0.10182 -0.10182 D8 3.14159 -0.00438 0.00000 0.01065 0.01141 -3.13018 D9 0.00000 0.00693 0.00000 0.06354 0.06353 0.06353 D10 3.14159 -0.00371 0.00000 0.01327 0.01391 -3.12769 D11 3.14159 -0.00803 0.00000 -0.05040 -0.05036 3.09123 D12 0.00000 -0.01868 0.00000 -0.10067 -0.09998 -0.09998 D13 0.00000 0.01894 0.00000 0.08856 0.08801 0.08801 D14 3.14159 0.00005 0.00000 0.00500 0.00435 -3.13725 D15 -3.14159 0.00829 0.00000 0.03830 0.03836 -3.10323 D16 0.00000 -0.01059 0.00000 -0.04527 -0.04530 -0.04530 Item Value Threshold Converged? Maximum Force 0.028654 0.000450 NO RMS Force 0.008980 0.000300 NO Maximum Displacement 0.091010 0.001800 NO RMS Displacement 0.027677 0.001200 NO Predicted change in Energy=-1.504764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000783 0.029199 0.013672 2 1 0 0.000330 0.048161 1.089090 3 6 0 1.215614 -0.005053 -0.640668 4 1 0 2.142776 0.026901 -0.104971 5 1 0 1.263087 0.011041 -1.712410 6 6 0 -1.216341 -0.018594 -0.641620 7 1 0 -1.261419 0.008080 -1.713833 8 1 0 -2.144132 0.020180 -0.107063 9 1 0 -2.100389 -2.324839 -1.110607 10 6 0 -1.175047 -2.183229 -0.588354 11 1 0 -1.219109 -2.062078 0.475983 12 6 0 0.045851 -2.284492 -1.232153 13 1 0 0.051706 -2.452431 -2.294279 14 6 0 1.255004 -2.123458 -0.584580 15 1 0 1.291745 -1.989236 0.477966 16 1 0 2.187898 -2.202844 -1.106297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075586 0.000000 3 C 1.380272 2.114666 0.000000 4 H 2.145278 2.452817 1.071271 0.000000 5 H 2.138481 3.073164 1.072913 1.832475 0.000000 6 C 1.383142 2.116625 2.431993 3.402018 2.700932 7 H 2.139597 3.074085 2.699546 3.765281 2.524509 8 H 2.148329 2.455663 3.401951 4.286914 3.766480 9 H 3.349689 3.857825 4.074080 4.954436 4.139019 10 C 2.576790 3.028932 3.234571 4.015755 3.467394 11 H 2.464814 2.513173 3.377297 4.000452 3.904892 12 C 2.628170 3.291126 2.629456 3.318157 2.642306 13 H 3.389354 4.207468 3.174708 3.913149 2.806192 14 C 2.562207 3.015179 2.119513 2.375333 2.414156 15 H 2.440540 2.488415 2.279061 2.264703 2.966425 16 H 3.319612 3.830431 2.447944 2.444679 2.474658 6 7 8 9 10 6 C 0.000000 7 H 1.073492 0.000000 8 H 1.071472 1.833314 0.000000 9 H 2.514012 2.551522 2.551103 0.000000 10 C 2.165684 2.464954 2.454746 1.071942 0.000000 11 H 2.329135 3.013742 2.351895 1.833838 1.072115 12 C 2.660104 2.682696 3.372442 2.150058 1.383953 13 H 3.203559 2.848742 3.964774 2.459446 2.118390 14 C 3.246729 3.485836 4.046892 3.402340 2.430789 15 H 3.380444 3.913043 4.023092 3.760687 2.694390 16 H 4.071329 4.141869 4.970593 4.290024 3.402654 11 12 13 14 15 11 H 0.000000 12 C 2.137129 0.000000 13 H 3.072734 1.075337 0.000000 14 C 2.692544 1.381062 2.116417 0.000000 15 H 2.511911 2.136337 3.072066 1.071620 0.000000 16 H 3.759139 2.147294 2.457013 1.071813 1.832651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165354 -1.228332 -0.349916 2 1 0 -0.199308 -1.491963 -1.392140 3 6 0 1.064149 -1.187479 0.276026 4 1 0 1.965764 -1.448611 -0.240232 5 1 0 1.140741 -0.964051 1.322619 6 6 0 -1.349679 -0.890821 0.279798 7 1 0 -1.366188 -0.666729 1.329510 8 1 0 -2.291115 -0.942160 -0.229236 9 1 0 -1.953814 1.548465 0.207961 10 6 0 -1.065987 1.184616 -0.269989 11 1 0 -1.154460 0.829816 -1.277819 12 6 0 0.176796 1.287132 0.330267 13 1 0 0.232537 1.691108 1.325278 14 6 0 1.340653 0.842848 -0.265871 15 1 0 1.331009 0.466407 -1.269150 16 1 0 2.291364 0.929921 0.221315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4762155 4.1811980 2.5314496 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9480798757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.583675046 A.U. after 13 cycles Convg = 0.1769D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007462239 0.070770786 -0.002901574 2 1 -0.000010853 -0.000893242 0.000197020 3 6 -0.009406742 -0.031506473 0.004604372 4 1 0.000358674 0.011703895 -0.000428944 5 1 0.001188109 0.013243146 0.001688369 6 6 0.016890366 -0.027021810 0.007977292 7 1 -0.001379689 0.010552818 0.002166715 8 1 -0.000168421 0.007756208 -0.000228998 9 1 0.000141511 -0.005910251 0.001044938 10 6 0.014169614 0.025905258 -0.011323616 11 1 -0.002544146 -0.018417178 -0.000356308 12 6 -0.005829651 -0.057352615 0.004322501 13 1 0.000004860 0.000846525 -0.000175946 14 6 -0.009682941 0.030619724 -0.008564566 15 1 0.003327559 -0.021640855 0.000581812 16 1 0.000403989 -0.008655936 0.001396932 ------------------------------------------------------------------- Cartesian Forces: Max 0.070770786 RMS 0.017161088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020139640 RMS 0.006619435 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04701 0.00838 0.01334 0.01381 0.01595 Eigenvalues --- 0.01773 0.02067 0.02151 0.02291 0.02305 Eigenvalues --- 0.02342 0.02746 0.03023 0.03566 0.03985 Eigenvalues --- 0.04298 0.07236 0.10139 0.10525 0.10803 Eigenvalues --- 0.11905 0.12255 0.12353 0.12460 0.15187 Eigenvalues --- 0.15423 0.16970 0.17750 0.27628 0.36625 Eigenvalues --- 0.36896 0.37302 0.37905 0.38505 0.38952 Eigenvalues --- 0.39044 0.39476 0.40071 0.40179 0.46042 Eigenvalues --- 0.46648 0.493521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00009 -0.13656 0.13195 -0.11808 0.03057 R6 R7 R8 R9 R10 1 0.00817 0.13584 -0.02557 -0.00438 -0.00758 R11 R12 R13 R14 R15 1 0.13550 0.37945 0.07831 0.17801 0.15284 R16 R17 R18 R19 R20 1 -0.02066 0.10949 0.00709 0.00444 -0.18264 R21 R22 R23 R24 R25 1 -0.35545 -0.07180 -0.11975 -0.10198 0.02203 R26 R27 R28 R29 R30 1 -0.16433 0.00581 0.00617 0.13222 -0.00005 R31 R32 R33 A1 A2 1 -0.13623 -0.00674 -0.00624 0.02482 -0.02293 A3 A4 A5 A6 A7 1 -0.00198 0.01084 0.03742 -0.02596 -0.03822 A8 A9 A10 A11 A12 1 -0.00657 0.01652 0.02184 -0.01304 -0.03738 A13 A14 A15 A16 A17 1 -0.02326 -0.00082 0.02409 0.03708 0.01554 A18 D1 D2 D3 D4 1 -0.03006 0.21668 -0.10901 0.21939 -0.10630 D5 D6 D7 D8 D9 1 -0.09830 0.20185 -0.09969 0.20045 0.19304 D10 D11 D12 D13 D14 1 0.19361 -0.10743 -0.10686 -0.11747 0.20707 D15 D16 1 -0.11817 0.20636 RFO step: Lambda0=3.837357664D-04 Lambda=-3.35714224D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02439842 RMS(Int)= 0.00093361 Iteration 2 RMS(Cart)= 0.00077465 RMS(Int)= 0.00070345 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00070345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03256 0.00018 0.00000 -0.00023 -0.00023 2.03233 R2 2.60834 -0.01123 0.00000 -0.00688 -0.00710 2.60123 R3 2.61376 -0.01778 0.00000 -0.00465 -0.00485 2.60891 R4 4.86943 0.00376 0.00000 0.02659 0.02640 4.89583 R5 4.65782 0.00541 0.00000 0.06416 0.06503 4.72285 R6 4.96652 0.02014 0.00000 0.10206 0.10218 5.06870 R7 4.84187 0.00380 0.00000 0.03629 0.03625 4.87812 R8 4.61195 0.00636 0.00000 0.06690 0.06768 4.67963 R9 2.02441 -0.00279 0.00000 -0.00060 -0.00039 2.02402 R10 2.02751 -0.00130 0.00000 -0.00120 -0.00120 2.02632 R11 4.96895 0.00217 0.00000 0.02063 0.02088 4.98983 R12 4.00530 -0.00289 0.00000 -0.02824 -0.02818 3.97712 R13 4.30680 0.00365 0.00000 0.02763 0.02715 4.33395 R14 4.62594 0.00388 0.00000 0.02142 0.02106 4.64701 R15 4.48873 0.00716 0.00000 0.04299 0.04254 4.53127 R16 4.99323 0.00189 0.00000 0.02753 0.02798 5.02122 R17 4.56209 -0.00112 0.00000 -0.00639 -0.00660 4.55549 R18 2.02861 -0.00060 0.00000 -0.00063 -0.00063 2.02797 R19 2.02479 -0.00267 0.00000 -0.00023 0.00000 2.02479 R20 4.75079 0.00398 0.00000 -0.00604 -0.00636 4.74443 R21 4.09255 -0.00134 0.00000 -0.06206 -0.06192 4.03063 R22 4.40143 0.00121 0.00000 0.00688 0.00636 4.40779 R23 5.02687 0.00098 0.00000 0.00472 0.00489 5.03175 R24 4.65809 -0.00285 0.00000 -0.02842 -0.02864 4.62944 R25 5.06956 0.00057 0.00000 0.01906 0.01957 5.08913 R26 4.63880 0.00631 0.00000 0.01210 0.01165 4.65044 R27 2.02568 -0.00190 0.00000 0.00020 0.00037 2.02605 R28 2.02600 -0.00338 0.00000 -0.00192 -0.00182 2.02419 R29 2.61529 -0.01598 0.00000 -0.00379 -0.00420 2.61109 R30 2.03209 0.00004 0.00000 -0.00052 -0.00052 2.03157 R31 2.60983 -0.00952 0.00000 -0.00610 -0.00652 2.60331 R32 2.02507 -0.00406 0.00000 -0.00244 -0.00234 2.02273 R33 2.02543 -0.00165 0.00000 -0.00006 0.00013 2.02556 A1 2.06553 0.00144 0.00000 0.00609 0.00601 2.07154 A2 2.06455 0.00148 0.00000 0.00604 0.00595 2.07050 A3 2.15201 -0.00329 0.00000 -0.01435 -0.01530 2.13671 A4 2.12227 -0.00001 0.00000 0.00052 -0.00060 2.12166 A5 2.10845 -0.00062 0.00000 -0.00622 -0.00765 2.10080 A6 2.04966 -0.00044 0.00000 -0.00063 -0.00169 2.04796 A7 2.10517 0.00036 0.00000 -0.00820 -0.01006 2.09511 A8 2.12275 -0.00081 0.00000 0.00019 -0.00132 2.12143 A9 2.04997 -0.00076 0.00000 -0.00207 -0.00353 2.04643 A10 2.05231 -0.00047 0.00000 -0.00058 -0.00190 2.05040 A11 2.12378 0.00027 0.00000 0.00071 -0.00070 2.12307 A12 2.10173 -0.00104 0.00000 -0.01029 -0.01240 2.08933 A13 2.06656 0.00272 0.00000 0.00738 0.00730 2.07386 A14 2.14804 -0.00568 0.00000 -0.01697 -0.01790 2.13014 A15 2.06755 0.00261 0.00000 0.00745 0.00737 2.07493 A16 2.10545 -0.00175 0.00000 -0.00809 -0.00975 2.09571 A17 2.12371 0.00064 0.00000 0.00129 0.00026 2.12397 A18 2.05113 0.00001 0.00000 0.00035 -0.00058 2.05055 D1 -0.04368 -0.00888 0.00000 -0.05101 -0.05100 -0.09467 D2 -3.10267 0.00666 0.00000 0.04193 0.04193 -3.06074 D3 -3.13422 -0.00026 0.00000 0.00101 0.00048 -3.13375 D4 0.08997 0.01528 0.00000 0.09395 0.09341 0.18338 D5 3.09080 -0.00672 0.00000 -0.04775 -0.04766 3.04314 D6 0.06243 0.00616 0.00000 0.05972 0.05965 0.12209 D7 -0.10182 -0.01533 0.00000 -0.09974 -0.09910 -0.20092 D8 -3.13018 -0.00245 0.00000 0.00773 0.00821 -3.12197 D9 0.06353 0.00642 0.00000 0.06049 0.06035 0.12388 D10 -3.12769 -0.00192 0.00000 0.00937 0.00973 -3.11795 D11 3.09123 -0.00669 0.00000 -0.04689 -0.04675 3.04448 D12 -0.09998 -0.01504 0.00000 -0.09801 -0.09737 -0.19735 D13 0.08801 0.01529 0.00000 0.09227 0.09171 0.17972 D14 -3.13725 -0.00053 0.00000 -0.00086 -0.00130 -3.13855 D15 -3.10323 0.00695 0.00000 0.04112 0.04107 -3.06217 D16 -0.04530 -0.00888 0.00000 -0.05201 -0.05195 -0.09725 Item Value Threshold Converged? Maximum Force 0.020140 0.000450 NO RMS Force 0.006619 0.000300 NO Maximum Displacement 0.090399 0.001800 NO RMS Displacement 0.024744 0.001200 NO Predicted change in Energy=-1.206483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001077 0.057853 0.024511 2 1 0 0.000645 0.095997 1.099300 3 6 0 1.207894 -0.013721 -0.633713 4 1 0 2.138347 0.054158 -0.107568 5 1 0 1.244098 0.021668 -1.704797 6 6 0 -1.208338 -0.036632 -0.634565 7 1 0 -1.241778 0.014887 -1.705963 8 1 0 -2.139822 0.038700 -0.110431 9 1 0 -2.097111 -2.336975 -1.105566 10 6 0 -1.167746 -2.168853 -0.598126 11 1 0 -1.194754 -2.091048 0.469856 12 6 0 0.045954 -2.304852 -1.244351 13 1 0 0.051826 -2.472465 -2.306251 14 6 0 1.245639 -2.117602 -0.593572 15 1 0 1.268489 -2.021933 0.472279 16 1 0 2.183938 -2.221878 -1.101165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075465 0.000000 3 C 1.376513 2.114904 0.000000 4 H 2.141351 2.455209 1.071065 0.000000 5 H 2.130004 3.068331 1.072280 1.830814 0.000000 6 C 1.380578 2.117904 2.416341 3.389141 2.676422 7 H 2.130980 3.069151 2.674216 3.739205 2.485885 8 H 2.145233 2.459335 3.388772 4.278198 3.740749 9 H 3.378560 3.896328 4.067335 4.965141 4.133515 10 C 2.590761 3.062015 3.207729 4.014059 3.440943 11 H 2.499224 2.570670 3.362420 4.005608 3.891103 12 C 2.682239 3.355418 2.640505 3.351912 2.657113 13 H 3.440573 4.265840 3.190502 3.946087 2.829126 14 C 2.581389 3.052187 2.104603 2.397847 2.410663 15 H 2.476356 2.546804 2.293426 2.324441 2.986061 16 H 3.351000 3.870576 2.459091 2.483878 2.506226 6 7 8 9 10 6 C 0.000000 7 H 1.073156 0.000000 8 H 1.071473 1.831058 0.000000 9 H 2.510645 2.573582 2.576034 0.000000 10 C 2.132919 2.449796 2.460908 1.072139 0.000000 11 H 2.332500 3.028426 2.401190 1.832126 1.071153 12 C 2.662689 2.693052 3.399358 2.147795 1.381728 13 H 3.211827 2.867172 3.991353 2.465346 2.120667 14 C 3.217782 3.460081 4.042822 3.388841 2.413933 15 H 3.361725 3.898052 4.025213 3.730431 2.665069 16 H 4.062087 4.135749 4.978621 4.282598 3.389637 11 12 13 14 15 11 H 0.000000 12 C 2.126871 0.000000 13 H 3.066955 1.075062 0.000000 14 C 2.662162 1.377614 2.117637 0.000000 15 H 2.464214 2.126371 3.066509 1.070380 0.000000 16 H 3.728376 2.144378 2.461895 1.071881 1.831325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854373 -0.944484 -0.340518 2 1 0 -1.051473 -1.165014 -1.374511 3 6 0 0.204928 -1.568981 0.278089 4 1 0 0.777220 -2.325939 -0.218576 5 1 0 0.381368 -1.426407 1.326099 6 6 0 -1.598229 0.039535 0.279464 7 1 0 -1.484443 0.216255 1.331837 8 1 0 -2.431266 0.503990 -0.208782 9 1 0 -0.721692 2.390304 0.185081 10 6 0 -0.211264 1.564176 -0.269295 11 1 0 -0.452606 1.333397 -1.287069 12 6 0 0.892453 0.980064 0.322139 13 1 0 1.174295 1.289294 1.312443 14 6 0 1.571051 -0.063836 -0.267434 15 1 0 1.356149 -0.340128 -1.278964 16 1 0 2.425054 -0.514601 0.197773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5322942 4.1474264 2.5321483 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1321071651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.595604211 A.U. after 15 cycles Convg = 0.3339D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005015577 0.057645557 -0.001379074 2 1 -0.000012003 -0.000950170 0.000164120 3 6 -0.005698982 -0.025228682 0.003344602 4 1 0.000694058 0.009258603 -0.000448312 5 1 0.001840548 0.011018456 0.001201617 6 6 0.010778490 -0.023246815 0.005015721 7 1 -0.002079143 0.008626739 0.001768165 8 1 -0.000428445 0.005984932 -0.000237343 9 1 -0.000024592 -0.004396398 0.000998265 10 6 0.008607379 0.022407478 -0.007995799 11 1 -0.003410376 -0.015595539 0.000086656 12 6 -0.003715535 -0.046092503 0.002121354 13 1 -0.000003009 0.000945353 -0.000215569 14 6 -0.005969503 0.024526362 -0.006672191 15 1 0.003935632 -0.018175006 0.000956753 16 1 0.000501059 -0.006728366 0.001291036 ------------------------------------------------------------------- Cartesian Forces: Max 0.057645557 RMS 0.013827924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014903097 RMS 0.004833699 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04701 0.00893 0.01333 0.01389 0.01597 Eigenvalues --- 0.01692 0.02073 0.02156 0.02283 0.02313 Eigenvalues --- 0.02351 0.02760 0.03095 0.03557 0.03974 Eigenvalues --- 0.04301 0.07389 0.10098 0.10441 0.10726 Eigenvalues --- 0.11857 0.12174 0.12274 0.12391 0.15156 Eigenvalues --- 0.15392 0.16955 0.17738 0.27609 0.36579 Eigenvalues --- 0.36866 0.37276 0.37876 0.38486 0.38920 Eigenvalues --- 0.39044 0.39467 0.40060 0.40174 0.46019 Eigenvalues --- 0.46580 0.495991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00006 -0.13639 0.13279 -0.11907 0.03491 R6 R7 R8 R9 R10 1 0.00970 0.13916 -0.02284 -0.00405 -0.00743 R11 R12 R13 R14 R15 1 0.13728 0.37876 0.07988 0.17779 0.15338 R16 R17 R18 R19 R20 1 -0.01865 0.10927 0.00695 0.00437 -0.18246 R21 R22 R23 R24 R25 1 -0.35646 -0.07217 -0.12054 -0.10248 0.02399 R26 R27 R28 R29 R30 1 -0.16407 0.00556 0.00624 0.13284 -0.00002 R31 R32 R33 A1 A2 1 -0.13577 -0.00684 -0.00583 0.02438 -0.02337 A3 A4 A5 A6 A7 1 -0.00126 0.01908 0.04637 -0.01791 -0.04671 A8 A9 A10 A11 A12 1 -0.01603 0.00699 0.01227 -0.02213 -0.04640 A13 A14 A15 A16 A17 1 -0.02357 -0.00028 0.02377 0.04682 0.02338 A18 D1 D2 D3 D4 1 -0.02231 0.21433 -0.10814 0.21854 -0.10394 D5 D6 D7 D8 D9 1 -0.09820 0.20120 -0.09973 0.19968 0.19217 D10 D11 D12 D13 D14 1 0.19248 -0.10724 -0.10694 -0.11496 0.20633 D15 D16 1 -0.11728 0.20401 RFO step: Lambda0=1.138998515D-04 Lambda=-2.47579824D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.02128958 RMS(Int)= 0.00080625 Iteration 2 RMS(Cart)= 0.00060951 RMS(Int)= 0.00062456 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00062456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03233 0.00013 0.00000 -0.00017 -0.00017 2.03217 R2 2.60123 -0.00613 0.00000 -0.00035 -0.00046 2.60077 R3 2.60891 -0.01021 0.00000 -0.00034 -0.00039 2.60853 R4 4.89583 0.00333 0.00000 0.02869 0.02840 4.92423 R5 4.72285 0.00602 0.00000 0.08081 0.08144 4.80429 R6 5.06870 0.01490 0.00000 0.09103 0.09095 5.15965 R7 4.87812 0.00343 0.00000 0.03448 0.03430 4.91242 R8 4.67963 0.00669 0.00000 0.08485 0.08548 4.76512 R9 2.02402 -0.00161 0.00000 0.00041 0.00053 2.02455 R10 2.02632 -0.00074 0.00000 -0.00051 -0.00051 2.02581 R11 4.98983 0.00210 0.00000 0.01715 0.01732 5.00715 R12 3.97712 -0.00303 0.00000 -0.03562 -0.03547 3.94165 R13 4.33395 0.00276 0.00000 0.02836 0.02795 4.36190 R14 4.64701 0.00269 0.00000 0.01432 0.01415 4.66116 R15 4.53127 0.00537 0.00000 0.03759 0.03736 4.56863 R16 5.02122 0.00250 0.00000 0.03686 0.03717 5.05838 R17 4.55549 -0.00118 0.00000 -0.00886 -0.00900 4.54649 R18 2.02797 -0.00029 0.00000 -0.00024 -0.00022 2.02775 R19 2.02479 -0.00139 0.00000 0.00088 0.00097 2.02576 R20 4.74443 0.00219 0.00000 -0.01016 -0.01025 4.73418 R21 4.03063 -0.00238 0.00000 -0.05709 -0.05694 3.97369 R22 4.40779 0.00077 0.00000 0.00998 0.00952 4.41731 R23 5.03175 0.00111 0.00000 0.00506 0.00512 5.03687 R24 4.62944 -0.00268 0.00000 -0.02730 -0.02747 4.60198 R25 5.08913 0.00146 0.00000 0.02678 0.02708 5.11621 R26 4.65044 0.00410 0.00000 0.00801 0.00784 4.65828 R27 2.02605 -0.00094 0.00000 0.00096 0.00100 2.02705 R28 2.02419 -0.00204 0.00000 -0.00068 -0.00058 2.02361 R29 2.61109 -0.00895 0.00000 0.00024 0.00005 2.61114 R30 2.03157 0.00007 0.00000 -0.00029 -0.00029 2.03128 R31 2.60331 -0.00496 0.00000 0.00013 -0.00012 2.60319 R32 2.02273 -0.00247 0.00000 -0.00095 -0.00086 2.02186 R33 2.02556 -0.00093 0.00000 0.00058 0.00067 2.02623 A1 2.07154 0.00092 0.00000 0.00251 0.00235 2.07389 A2 2.07050 0.00098 0.00000 0.00287 0.00272 2.07322 A3 2.13671 -0.00248 0.00000 -0.00996 -0.01082 2.12589 A4 2.12166 -0.00025 0.00000 -0.00380 -0.00508 2.11659 A5 2.10080 -0.00082 0.00000 -0.00613 -0.00759 2.09321 A6 2.04796 -0.00075 0.00000 -0.00430 -0.00556 2.04241 A7 2.09511 -0.00008 0.00000 -0.00606 -0.00753 2.08758 A8 2.12143 -0.00089 0.00000 -0.00539 -0.00667 2.11477 A9 2.04643 -0.00098 0.00000 -0.00659 -0.00789 2.03855 A10 2.05040 -0.00079 0.00000 -0.00626 -0.00742 2.04298 A11 2.12307 -0.00015 0.00000 -0.00501 -0.00614 2.11693 A12 2.08933 -0.00103 0.00000 -0.00669 -0.00836 2.08097 A13 2.07386 0.00178 0.00000 0.00375 0.00361 2.07746 A14 2.13014 -0.00401 0.00000 -0.01169 -0.01256 2.11758 A15 2.07493 0.00167 0.00000 0.00345 0.00329 2.07822 A16 2.09571 -0.00161 0.00000 -0.00681 -0.00846 2.08724 A17 2.12397 0.00019 0.00000 -0.00347 -0.00462 2.11935 A18 2.05055 -0.00044 0.00000 -0.00397 -0.00509 2.04546 D1 -0.09467 -0.00715 0.00000 -0.05555 -0.05544 -0.15011 D2 -3.06074 0.00535 0.00000 0.04189 0.04176 -3.01898 D3 -3.13375 -0.00059 0.00000 -0.00293 -0.00310 -3.13685 D4 0.18338 0.01191 0.00000 0.09452 0.09409 0.27747 D5 3.04314 -0.00531 0.00000 -0.04271 -0.04257 3.00057 D6 0.12209 0.00529 0.00000 0.05523 0.05505 0.17714 D7 -0.20092 -0.01187 0.00000 -0.09533 -0.09490 -0.29582 D8 -3.12197 -0.00127 0.00000 0.00262 0.00271 -3.11926 D9 0.12388 0.00544 0.00000 0.05524 0.05502 0.17889 D10 -3.11795 -0.00094 0.00000 0.00288 0.00291 -3.11504 D11 3.04448 -0.00521 0.00000 -0.04160 -0.04143 3.00305 D12 -0.19735 -0.01159 0.00000 -0.09397 -0.09353 -0.29088 D13 0.17972 0.01187 0.00000 0.09347 0.09302 0.27274 D14 -3.13855 -0.00075 0.00000 -0.00314 -0.00327 3.14137 D15 -3.06217 0.00549 0.00000 0.04109 0.04091 -3.02126 D16 -0.09725 -0.00713 0.00000 -0.05552 -0.05537 -0.15263 Item Value Threshold Converged? Maximum Force 0.014903 0.000450 NO RMS Force 0.004834 0.000300 NO Maximum Displacement 0.087755 0.001800 NO RMS Displacement 0.021491 0.001200 NO Predicted change in Energy=-9.278131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001183 0.086169 0.030550 2 1 0 0.000748 0.142436 1.104452 3 6 0 1.204796 -0.024437 -0.627625 4 1 0 2.135127 0.081382 -0.106986 5 1 0 1.236416 0.031532 -1.697708 6 6 0 -1.203753 -0.053657 -0.628241 7 1 0 -1.234515 0.019354 -1.698352 8 1 0 -2.135553 0.054592 -0.109410 9 1 0 -2.093826 -2.346175 -1.106017 10 6 0 -1.164176 -2.155951 -0.605833 11 1 0 -1.185237 -2.120127 0.464208 12 6 0 0.045753 -2.323996 -1.251648 13 1 0 0.051617 -2.488545 -2.313870 14 6 0 1.240834 -2.109784 -0.600850 15 1 0 1.258292 -2.055589 0.467558 16 1 0 2.180651 -2.239897 -1.100350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075376 0.000000 3 C 1.376267 2.116050 0.000000 4 H 2.138377 2.454971 1.071345 0.000000 5 H 2.125008 3.064519 1.072012 1.827722 0.000000 6 C 1.380372 2.119317 2.408726 3.382021 2.665603 7 H 2.126150 3.065409 2.664321 3.727034 2.470960 8 H 2.141547 2.458650 3.381231 4.270765 3.727385 9 H 3.405458 3.932760 4.062048 4.977464 4.134501 10 C 2.605791 3.092686 3.186826 4.017451 3.426385 11 H 2.542321 2.633565 3.360994 4.024640 3.894602 12 C 2.730368 3.411234 2.649671 3.385495 2.676781 13 H 3.482528 4.313881 3.200792 3.976918 2.852050 14 C 2.599540 3.085184 2.085830 2.417616 2.405899 15 H 2.521592 2.611199 2.308217 2.380249 3.007479 16 H 3.382247 3.910068 2.466582 2.525307 2.531364 6 7 8 9 10 6 C 0.000000 7 H 1.073039 0.000000 8 H 1.071986 1.826978 0.000000 9 H 2.505222 2.585537 2.599740 0.000000 10 C 2.102786 2.435261 2.465058 1.072669 0.000000 11 H 2.337539 3.042445 2.441627 1.828179 1.070848 12 C 2.665396 2.707382 3.423519 2.144644 1.381754 13 H 3.216516 2.884884 4.013839 2.466193 2.122772 14 C 3.194435 3.444574 4.040548 3.380981 2.405459 15 H 3.357108 3.900081 4.037813 3.714468 2.651526 16 H 4.056688 4.138257 4.987610 4.275802 3.382227 11 12 13 14 15 11 H 0.000000 12 C 2.121571 0.000000 13 H 3.063211 1.074908 0.000000 14 C 2.649581 1.377550 2.119466 0.000000 15 H 2.444383 2.120839 3.062655 1.069924 0.000000 16 H 3.713676 2.141904 2.463177 1.072233 1.828401 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 1.295328 0.160006 -0.329156 2 1 0 1.614372 0.201345 -1.355282 3 6 0 0.860430 1.316218 0.277598 4 1 0 0.961801 2.268431 -0.202811 5 1 0 0.645669 1.320988 1.327867 6 6 0 1.165206 -1.073149 0.277329 7 1 0 0.975408 -1.127869 1.332030 8 1 0 1.525882 -1.964912 -0.195773 9 1 0 -1.028550 -2.278340 0.172043 10 6 0 -0.851174 -1.316097 -0.267552 11 1 0 -0.549839 -1.298060 -1.294970 12 6 0 -1.338989 -0.160965 0.312923 13 1 0 -1.759761 -0.211123 1.300780 14 6 0 -1.138129 1.072185 -0.267286 15 1 0 -0.824901 1.130789 -1.288653 16 1 0 -1.516113 1.969562 0.181631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671217 4.1209782 2.5268182 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0973065378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.604788243 A.U. after 14 cycles Convg = 0.7144D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003232804 0.044977353 -0.000873457 2 1 -0.000030292 -0.000857554 0.000162526 3 6 -0.003817053 -0.019185561 0.002390010 4 1 0.000869903 0.006813104 -0.000468951 5 1 0.002154423 0.008724703 0.000792839 6 6 0.006979527 -0.018550426 0.003124689 7 1 -0.002270800 0.006726067 0.001362614 8 1 -0.000562819 0.004213277 -0.000291767 9 1 -0.000171502 -0.002920518 0.000889531 10 6 0.005342186 0.017981131 -0.005531832 11 1 -0.003574707 -0.012675206 0.000285853 12 6 -0.002261834 -0.035312071 0.001187211 13 1 -0.000026428 0.000866130 -0.000227863 14 6 -0.004023849 0.018662004 -0.004970160 15 1 0.004053799 -0.014647003 0.001046183 16 1 0.000572250 -0.004815431 0.001122575 ------------------------------------------------------------------- Cartesian Forces: Max 0.044977353 RMS 0.010695307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010577418 RMS 0.003505282 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04684 0.00917 0.01331 0.01387 0.01597 Eigenvalues --- 0.01668 0.02070 0.02159 0.02270 0.02309 Eigenvalues --- 0.02383 0.02769 0.03193 0.03546 0.03962 Eigenvalues --- 0.04293 0.07403 0.10035 0.10302 0.10594 Eigenvalues --- 0.11785 0.12048 0.12168 0.12295 0.15104 Eigenvalues --- 0.15338 0.16934 0.17721 0.27576 0.36506 Eigenvalues --- 0.36816 0.37240 0.37823 0.38464 0.38870 Eigenvalues --- 0.39043 0.39455 0.40037 0.40162 0.45981 Eigenvalues --- 0.46481 0.496661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00005 -0.13660 0.13342 -0.12069 0.03738 R6 R7 R8 R9 R10 1 0.01113 0.14202 -0.02125 -0.00359 -0.00723 R11 R12 R13 R14 R15 1 0.13859 0.37838 0.08146 0.17704 0.15324 R16 R17 R18 R19 R20 1 -0.01718 0.10906 0.00676 0.00405 -0.18202 R21 R22 R23 R24 R25 1 -0.35768 -0.07291 -0.12171 -0.10283 0.02445 R26 R27 R28 R29 R30 1 -0.16358 0.00505 0.00640 0.13313 0.00000 R31 R32 R33 A1 A2 1 -0.13571 -0.00697 -0.00523 0.02421 -0.02347 A3 A4 A5 A6 A7 1 -0.00123 0.02794 0.05531 -0.00899 -0.05497 A8 A9 A10 A11 A12 1 -0.02447 -0.00191 0.00353 -0.03008 -0.05529 A13 A14 A15 A16 A17 1 -0.02358 -0.00033 0.02367 0.05646 0.03171 A18 D1 D2 D3 D4 1 -0.01370 0.21174 -0.10705 0.21742 -0.10136 D5 D6 D7 D8 D9 1 -0.09801 0.19984 -0.09960 0.19825 0.19067 D10 D11 D12 D13 D14 1 0.19082 -0.10722 -0.10708 -0.11250 0.20513 D15 D16 1 -0.11638 0.20125 RFO step: Lambda0=2.729312480D-05 Lambda=-1.71458260D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.01975838 RMS(Int)= 0.00071764 Iteration 2 RMS(Cart)= 0.00051029 RMS(Int)= 0.00054662 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00054662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03217 0.00012 0.00000 -0.00006 -0.00006 2.03211 R2 2.60077 -0.00315 0.00000 0.00357 0.00355 2.60432 R3 2.60853 -0.00559 0.00000 0.00212 0.00216 2.61068 R4 4.92423 0.00271 0.00000 0.03031 0.02996 4.95420 R5 4.80429 0.00576 0.00000 0.09486 0.09534 4.89963 R6 5.15965 0.01058 0.00000 0.08160 0.08143 5.24108 R7 4.91242 0.00281 0.00000 0.03344 0.03317 4.94559 R8 4.76512 0.00628 0.00000 0.10053 0.10104 4.86616 R9 2.02455 -0.00073 0.00000 0.00139 0.00144 2.02598 R10 2.02581 -0.00035 0.00000 0.00020 0.00020 2.02601 R11 5.00715 0.00172 0.00000 0.01402 0.01411 5.02127 R12 3.94165 -0.00268 0.00000 -0.03831 -0.03813 3.90352 R13 4.36190 0.00211 0.00000 0.03164 0.03126 4.39316 R14 4.66116 0.00171 0.00000 0.00622 0.00620 4.66736 R15 4.56863 0.00378 0.00000 0.03053 0.03045 4.59908 R16 5.05838 0.00256 0.00000 0.04337 0.04356 5.10194 R17 4.54649 -0.00101 0.00000 -0.00893 -0.00902 4.53747 R18 2.02775 -0.00011 0.00000 0.00013 0.00015 2.02790 R19 2.02576 -0.00055 0.00000 0.00166 0.00167 2.02743 R20 4.73418 0.00100 0.00000 -0.01627 -0.01623 4.71796 R21 3.97369 -0.00250 0.00000 -0.05134 -0.05117 3.92252 R22 4.41731 0.00058 0.00000 0.01542 0.01502 4.43233 R23 5.03687 0.00096 0.00000 0.00473 0.00472 5.04159 R24 4.60198 -0.00222 0.00000 -0.02484 -0.02497 4.57701 R25 5.11621 0.00172 0.00000 0.03159 0.03177 5.14798 R26 4.65828 0.00249 0.00000 0.00245 0.00244 4.66072 R27 2.02705 -0.00031 0.00000 0.00149 0.00147 2.02852 R28 2.02361 -0.00119 0.00000 0.00028 0.00038 2.02399 R29 2.61114 -0.00479 0.00000 0.00229 0.00223 2.61336 R30 2.03128 0.00009 0.00000 -0.00003 -0.00003 2.03125 R31 2.60319 -0.00239 0.00000 0.00369 0.00357 2.60676 R32 2.02186 -0.00141 0.00000 0.00032 0.00040 2.02227 R33 2.02623 -0.00037 0.00000 0.00123 0.00124 2.02747 A1 2.07389 0.00055 0.00000 -0.00011 -0.00032 2.07357 A2 2.07322 0.00057 0.00000 0.00040 0.00020 2.07341 A3 2.12589 -0.00177 0.00000 -0.00740 -0.00824 2.11765 A4 2.11659 -0.00041 0.00000 -0.00730 -0.00854 2.10805 A5 2.09321 -0.00073 0.00000 -0.00547 -0.00681 2.08639 A6 2.04241 -0.00100 0.00000 -0.00909 -0.01038 2.03203 A7 2.08758 -0.00025 0.00000 -0.00436 -0.00548 2.08209 A8 2.11477 -0.00081 0.00000 -0.00832 -0.00931 2.10546 A9 2.03855 -0.00109 0.00000 -0.01057 -0.01163 2.02692 A10 2.04298 -0.00098 0.00000 -0.01097 -0.01190 2.03108 A11 2.11693 -0.00032 0.00000 -0.00808 -0.00892 2.10801 A12 2.08097 -0.00085 0.00000 -0.00385 -0.00514 2.07582 A13 2.07746 0.00104 0.00000 0.00067 0.00046 2.07793 A14 2.11758 -0.00267 0.00000 -0.00796 -0.00882 2.10876 A15 2.07822 0.00099 0.00000 0.00022 0.00001 2.07823 A16 2.08724 -0.00125 0.00000 -0.00509 -0.00661 2.08064 A17 2.11935 -0.00012 0.00000 -0.00729 -0.00837 2.11097 A18 2.04546 -0.00080 0.00000 -0.00926 -0.01040 2.03505 D1 -0.15011 -0.00541 0.00000 -0.05551 -0.05531 -0.20543 D2 -3.01898 0.00399 0.00000 0.04016 0.03995 -2.97903 D3 -3.13685 -0.00052 0.00000 -0.00196 -0.00189 -3.13874 D4 0.27747 0.00889 0.00000 0.09372 0.09337 0.37084 D5 3.00057 -0.00393 0.00000 -0.03782 -0.03765 2.96292 D6 0.17714 0.00412 0.00000 0.04906 0.04884 0.22597 D7 -0.29582 -0.00883 0.00000 -0.09140 -0.09111 -0.38693 D8 -3.11926 -0.00077 0.00000 -0.00451 -0.00462 -3.12387 D9 0.17889 0.00421 0.00000 0.04867 0.04843 0.22732 D10 -3.11504 -0.00059 0.00000 -0.00522 -0.00535 -3.12038 D11 3.00305 -0.00382 0.00000 -0.03679 -0.03660 2.96644 D12 -0.29088 -0.00862 0.00000 -0.09069 -0.09038 -0.38126 D13 0.27274 0.00885 0.00000 0.09321 0.09284 0.36557 D14 3.14137 -0.00059 0.00000 -0.00110 -0.00101 3.14036 D15 -3.02126 0.00405 0.00000 0.03933 0.03909 -2.98216 D16 -0.15263 -0.00538 0.00000 -0.05498 -0.05475 -0.20738 Item Value Threshold Converged? Maximum Force 0.010577 0.000450 NO RMS Force 0.003505 0.000300 NO Maximum Displacement 0.084565 0.001800 NO RMS Displacement 0.019876 0.001200 NO Predicted change in Energy=-6.806722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001117 0.114453 0.032350 2 1 0 0.000599 0.187185 1.105233 3 6 0 1.204388 -0.036023 -0.622464 4 1 0 2.132352 0.106260 -0.104732 5 1 0 1.237727 0.040515 -1.691328 6 6 0 -1.201198 -0.069408 -0.622798 7 1 0 -1.236185 0.021853 -1.691455 8 1 0 -2.131635 0.066450 -0.106195 9 1 0 -2.090814 -2.350714 -1.110048 10 6 0 -1.162887 -2.144732 -0.611241 11 1 0 -1.186887 -2.150199 0.459525 12 6 0 0.045360 -2.342023 -1.254449 13 1 0 0.051123 -2.499592 -2.317715 14 6 0 1.238857 -2.101324 -0.606006 15 1 0 1.259044 -2.090618 0.463887 16 1 0 2.177395 -2.254775 -1.102685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075345 0.000000 3 C 1.378146 2.117514 0.000000 4 H 2.135655 2.452536 1.072104 0.000000 5 H 2.122673 3.061495 1.072119 1.822626 0.000000 6 C 1.381515 2.120435 2.405818 3.378137 2.664995 7 H 2.123910 3.062422 2.665049 3.724494 2.473982 8 H 2.137786 2.455312 3.377290 4.264173 3.723698 9 H 3.429037 3.965150 4.056340 4.988238 4.139451 10 C 2.621647 3.120548 3.170296 4.022701 3.421235 11 H 2.592775 2.700079 3.370258 4.053066 3.912052 12 C 2.773461 3.459335 2.657140 3.416354 2.699832 13 H 3.515471 4.351769 3.205163 4.002408 2.872723 14 C 2.617091 3.114305 2.065655 2.433729 2.401125 15 H 2.575062 2.680186 2.324760 2.431516 3.031029 16 H 3.411412 3.946709 2.469862 2.563674 2.549085 6 7 8 9 10 6 C 0.000000 7 H 1.073117 0.000000 8 H 1.072870 1.821228 0.000000 9 H 2.496635 2.587952 2.617645 0.000000 10 C 2.075710 2.422050 2.466347 1.073446 0.000000 11 H 2.345489 3.057279 2.475100 1.822320 1.071048 12 C 2.667896 2.724196 3.443623 2.141067 1.382932 13 H 3.216652 2.899491 4.029867 2.463437 2.124100 14 C 3.175347 3.436845 4.038473 3.376827 2.402142 15 H 3.364367 3.915890 4.058896 3.710319 2.650392 16 H 4.052285 4.145143 4.994879 4.269294 3.378034 11 12 13 14 15 11 H 0.000000 12 C 2.119654 0.000000 13 H 3.060687 1.074893 0.000000 14 C 2.649901 1.379437 2.121149 0.000000 15 H 2.446660 2.118705 3.060007 1.070137 0.000000 16 H 3.710772 2.139209 2.461151 1.072890 1.823312 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 -1.332960 -0.064200 -0.316797 2 1 0 -1.675404 -0.082630 -1.335993 3 6 0 -0.944978 -1.246854 0.274884 4 1 0 -1.154586 -2.188751 -0.192344 5 1 0 -0.745537 -1.270532 1.328024 6 6 0 -1.065824 1.155927 0.273552 7 1 0 -0.884995 1.199515 1.330425 8 1 0 -1.387260 2.069068 -0.188942 9 1 0 1.203035 2.192398 0.167751 10 6 0 0.936746 1.246824 -0.264990 11 1 0 0.668820 1.256729 -1.301938 12 6 0 1.367285 0.061965 0.303559 13 1 0 1.789506 0.080315 1.291885 14 6 0 1.046429 -1.152812 -0.265840 15 1 0 0.765929 -1.188000 -1.297962 16 1 0 1.380307 -2.073210 0.172891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877886 4.0992895 2.5178802 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9280069643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.611537790 A.U. after 14 cycles Convg = 0.2330D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002014150 0.032677136 -0.000758411 2 1 -0.000049663 -0.000623022 0.000160871 3 6 -0.002593201 -0.013481736 0.001586394 4 1 0.000887575 0.004490632 -0.000418785 5 1 0.002059799 0.006402902 0.000452215 6 6 0.004353616 -0.013363991 0.001888806 7 1 -0.002031579 0.004850691 0.000955576 8 1 -0.000555497 0.002604927 -0.000288461 9 1 -0.000234847 -0.001647376 0.000693113 10 6 0.003223792 0.013060468 -0.003642098 11 1 -0.003174323 -0.009609191 0.000349582 12 6 -0.001345330 -0.025072994 0.000808245 13 1 -0.000045857 0.000633915 -0.000205117 14 6 -0.002705438 0.013162455 -0.003408149 15 1 0.003638744 -0.011035274 0.000964149 16 1 0.000586359 -0.003049542 0.000862070 ------------------------------------------------------------------- Cartesian Forces: Max 0.032677136 RMS 0.007688441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006992387 RMS 0.002420036 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04655 0.00926 0.01328 0.01381 0.01595 Eigenvalues --- 0.01657 0.02063 0.02159 0.02254 0.02299 Eigenvalues --- 0.02417 0.02770 0.03275 0.03533 0.03948 Eigenvalues --- 0.04279 0.07324 0.09955 0.10112 0.10406 Eigenvalues --- 0.11693 0.11896 0.12057 0.12191 0.15032 Eigenvalues --- 0.15261 0.16910 0.17700 0.27535 0.36415 Eigenvalues --- 0.36755 0.37195 0.37767 0.38442 0.38810 Eigenvalues --- 0.39042 0.39443 0.39997 0.40145 0.45921 Eigenvalues --- 0.46375 0.496511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00004 -0.13696 0.13403 -0.12286 0.03851 R6 R7 R8 R9 R10 1 0.01170 0.14465 -0.02062 -0.00305 -0.00698 R11 R12 R13 R14 R15 1 0.13977 0.37864 0.08295 0.17609 0.15269 R16 R17 R18 R19 R20 1 -0.01597 0.10887 0.00654 0.00358 -0.18122 R21 R22 R23 R24 R25 1 -0.35850 -0.07415 -0.12305 -0.10291 0.02413 R26 R27 R28 R29 R30 1 -0.16297 0.00437 0.00664 0.13338 0.00001 R31 R32 R33 A1 A2 1 -0.13576 -0.00716 -0.00449 0.02406 -0.02349 A3 A4 A5 A6 A7 1 -0.00129 0.03677 0.06398 0.00017 -0.06226 A8 A9 A10 A11 A12 1 -0.03188 -0.00995 -0.00427 -0.03692 -0.06332 A13 A14 A15 A16 A17 1 -0.02352 -0.00044 0.02357 0.06587 0.03992 A18 D1 D2 D3 D4 1 -0.00487 0.20926 -0.10603 0.21593 -0.09936 D5 D6 D7 D8 D9 1 -0.09732 0.19762 -0.09847 0.19648 0.18831 D10 D11 D12 D13 D14 1 0.18884 -0.10699 -0.10646 -0.11083 0.20348 D15 D16 1 -0.11577 0.19854 RFO step: Lambda0=6.417173575D-06 Lambda=-1.05944195D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.01947143 RMS(Int)= 0.00064140 Iteration 2 RMS(Cart)= 0.00045542 RMS(Int)= 0.00045518 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00045518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03211 0.00012 0.00000 0.00011 0.00011 2.03222 R2 2.60432 -0.00135 0.00000 0.00607 0.00613 2.61045 R3 2.61068 -0.00279 0.00000 0.00383 0.00392 2.61460 R4 4.95420 0.00205 0.00000 0.03188 0.03151 4.98571 R5 4.89963 0.00488 0.00000 0.10737 0.10776 5.00739 R6 5.24108 0.00699 0.00000 0.07344 0.07324 5.31432 R7 4.94559 0.00212 0.00000 0.03387 0.03354 4.97913 R8 4.86616 0.00529 0.00000 0.11493 0.11534 4.98150 R9 2.02598 -0.00012 0.00000 0.00218 0.00217 2.02815 R10 2.02601 -0.00008 0.00000 0.00089 0.00089 2.02690 R11 5.02127 0.00124 0.00000 0.01176 0.01179 5.03305 R12 3.90352 -0.00209 0.00000 -0.03700 -0.03678 3.86674 R13 4.39316 0.00158 0.00000 0.03681 0.03646 4.42961 R14 4.66736 0.00091 0.00000 -0.00254 -0.00247 4.66489 R15 4.59908 0.00239 0.00000 0.02197 0.02199 4.62107 R16 5.10194 0.00223 0.00000 0.04759 0.04770 5.14964 R17 4.53747 -0.00074 0.00000 -0.00757 -0.00761 4.52985 R18 2.02790 0.00000 0.00000 0.00048 0.00050 2.02839 R19 2.02743 -0.00008 0.00000 0.00204 0.00200 2.02943 R20 4.71796 0.00028 0.00000 -0.02327 -0.02317 4.69479 R21 3.92252 -0.00207 0.00000 -0.04519 -0.04498 3.87755 R22 4.43233 0.00048 0.00000 0.02230 0.02195 4.45428 R23 5.04159 0.00073 0.00000 0.00422 0.00417 5.04577 R24 4.57701 -0.00166 0.00000 -0.02219 -0.02227 4.55474 R25 5.14798 0.00158 0.00000 0.03400 0.03410 5.18209 R26 4.66072 0.00136 0.00000 -0.00379 -0.00372 4.65700 R27 2.02852 0.00004 0.00000 0.00170 0.00165 2.03016 R28 2.02399 -0.00063 0.00000 0.00116 0.00125 2.02524 R29 2.61336 -0.00235 0.00000 0.00351 0.00353 2.61690 R30 2.03125 0.00011 0.00000 0.00027 0.00027 2.03152 R31 2.60676 -0.00090 0.00000 0.00578 0.00577 2.61253 R32 2.02227 -0.00069 0.00000 0.00149 0.00157 2.02384 R33 2.02747 0.00003 0.00000 0.00175 0.00172 2.02918 A1 2.07357 0.00028 0.00000 -0.00216 -0.00239 2.07118 A2 2.07341 0.00025 0.00000 -0.00175 -0.00198 2.07144 A3 2.11765 -0.00116 0.00000 -0.00574 -0.00657 2.11107 A4 2.10805 -0.00040 0.00000 -0.00950 -0.01051 2.09754 A5 2.08639 -0.00054 0.00000 -0.00446 -0.00556 2.08084 A6 2.03203 -0.00105 0.00000 -0.01344 -0.01457 2.01746 A7 2.08209 -0.00028 0.00000 -0.00298 -0.00379 2.07830 A8 2.10546 -0.00060 0.00000 -0.00941 -0.01010 2.09535 A9 2.02692 -0.00101 0.00000 -0.01322 -0.01404 2.01288 A10 2.03108 -0.00095 0.00000 -0.01413 -0.01482 2.01626 A11 2.10801 -0.00029 0.00000 -0.00949 -0.01006 2.09795 A12 2.07582 -0.00063 0.00000 -0.00156 -0.00253 2.07329 A13 2.07793 0.00049 0.00000 -0.00220 -0.00244 2.07548 A14 2.10876 -0.00161 0.00000 -0.00495 -0.00578 2.10298 A15 2.07823 0.00049 0.00000 -0.00258 -0.00283 2.07539 A16 2.08064 -0.00084 0.00000 -0.00320 -0.00447 2.07617 A17 2.11097 -0.00022 0.00000 -0.00979 -0.01067 2.10031 A18 2.03505 -0.00094 0.00000 -0.01398 -0.01499 2.02007 D1 -0.20543 -0.00372 0.00000 -0.05047 -0.05023 -0.25566 D2 -2.97903 0.00272 0.00000 0.03785 0.03761 -2.94142 D3 -3.13874 -0.00027 0.00000 0.00322 0.00343 -3.13532 D4 0.37084 0.00617 0.00000 0.09155 0.09127 0.46211 D5 2.96292 -0.00267 0.00000 -0.03353 -0.03336 2.92956 D6 0.22597 0.00285 0.00000 0.04147 0.04125 0.26723 D7 -0.38693 -0.00611 0.00000 -0.08727 -0.08707 -0.47400 D8 -3.12387 -0.00059 0.00000 -0.01226 -0.01246 -3.13633 D9 0.22732 0.00291 0.00000 0.04094 0.04072 0.26804 D10 -3.12038 -0.00050 0.00000 -0.01356 -0.01374 -3.13412 D11 2.96644 -0.00259 0.00000 -0.03312 -0.03294 2.93350 D12 -0.38126 -0.00600 0.00000 -0.08762 -0.08740 -0.46866 D13 0.36557 0.00616 0.00000 0.09170 0.09141 0.45699 D14 3.14036 -0.00028 0.00000 0.00456 0.00476 -3.13806 D15 -2.98216 0.00275 0.00000 0.03724 0.03700 -2.94516 D16 -0.20738 -0.00369 0.00000 -0.04990 -0.04965 -0.25703 Item Value Threshold Converged? Maximum Force 0.006992 0.000450 NO RMS Force 0.002420 0.000300 NO Maximum Displacement 0.082719 0.001800 NO RMS Displacement 0.019549 0.001200 NO Predicted change in Energy=-4.559990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000826 0.142978 0.030308 2 1 0 0.000028 0.230958 1.102105 3 6 0 1.205613 -0.047423 -0.618131 4 1 0 2.129954 0.126594 -0.101234 5 1 0 1.246594 0.048324 -1.685651 6 6 0 -1.200101 -0.083679 -0.618319 7 1 0 -1.244703 0.022291 -1.685524 8 1 0 -2.128427 0.073596 -0.101792 9 1 0 -2.088247 -2.349720 -1.116688 10 6 0 -1.163230 -2.135252 -0.614191 11 1 0 -1.197486 -2.181737 0.455961 12 6 0 0.044825 -2.358897 -1.253144 13 1 0 0.050272 -2.505524 -2.318119 14 6 0 1.238860 -2.093323 -0.608917 15 1 0 1.269434 -2.127281 0.461078 16 1 0 2.174146 -2.264597 -1.107864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075402 0.000000 3 C 1.381389 2.118995 0.000000 4 H 2.133250 2.448571 1.073252 0.000000 5 H 2.122595 3.059226 1.072588 1.815717 0.000000 6 C 1.383588 2.121123 2.405987 3.376515 2.672627 7 H 2.123672 3.060027 2.673618 3.729499 2.491432 8 H 2.134474 2.450398 3.375955 4.258710 3.728272 9 H 3.448677 3.992973 4.049524 4.995648 4.146745 10 C 2.638322 3.146076 3.157604 4.027919 3.423928 11 H 2.649798 2.769953 3.388783 4.087873 3.941217 12 C 2.812217 3.500936 2.663378 3.442720 2.725073 13 H 3.540073 4.380501 3.204221 4.020908 2.890214 14 C 2.634840 3.140794 2.046191 2.445367 2.397095 15 H 2.636098 2.753834 2.344051 2.477224 3.056505 16 H 3.437321 3.979767 2.468553 2.594812 2.558084 6 7 8 9 10 6 C 0.000000 7 H 1.073380 0.000000 8 H 1.073929 1.814333 0.000000 9 H 2.484375 2.581003 2.627563 0.000000 10 C 2.051909 2.410266 2.464380 1.074316 0.000000 11 H 2.357102 3.073422 2.502852 1.815186 1.071709 12 C 2.670105 2.742241 3.459141 2.137452 1.384801 13 H 3.212178 2.909808 4.038650 2.457840 2.124396 14 C 3.160267 3.435547 4.036252 3.375383 2.402462 15 H 3.382309 3.943278 4.087315 3.716565 2.659723 16 H 4.047419 4.153561 4.999146 4.263252 3.376169 11 12 13 14 15 11 H 0.000000 12 C 2.120321 0.000000 13 H 3.058963 1.075035 0.000000 14 C 2.660369 1.382489 2.122268 0.000000 15 H 2.467527 2.119403 3.058326 1.070971 0.000000 16 H 3.717568 2.136353 2.456339 1.073798 1.816298 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 -1.361666 -0.027399 -0.303930 2 1 0 -1.721577 -0.036411 -1.317277 3 6 0 -0.968437 -1.220639 0.270340 4 1 0 -1.236101 -2.153759 -0.187386 5 1 0 -0.785648 -1.258290 1.326567 6 6 0 -1.019242 1.184811 0.268442 7 1 0 -0.849463 1.232325 1.327245 8 1 0 -1.336772 2.103761 -0.187659 9 1 0 1.265623 2.155430 0.171449 10 6 0 0.962606 1.220298 -0.261983 11 1 0 0.731799 1.249474 -1.308137 12 6 0 1.385627 0.024904 0.294579 13 1 0 1.800601 0.031296 1.286273 14 6 0 1.006497 -1.181763 -0.263535 15 1 0 0.765946 -1.217816 -1.306518 16 1 0 1.333288 -2.107285 0.171962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5974870 4.0802872 2.5062567 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6564016526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616066948 A.U. after 13 cycles Convg = 0.1915D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001165951 0.020838157 -0.000709329 2 1 -0.000056878 -0.000303146 0.000138036 3 6 -0.001595935 -0.008217915 0.000925120 4 1 0.000737366 0.002455744 -0.000267602 5 1 0.001571887 0.004094412 0.000191432 6 6 0.002412917 -0.008177991 0.001063515 7 1 -0.001463175 0.003037577 0.000569494 8 1 -0.000435907 0.001311513 -0.000187894 9 1 -0.000218372 -0.000714356 0.000417623 10 6 0.001743489 0.008102460 -0.002178709 11 1 -0.002337526 -0.006398885 0.000319473 12 6 -0.000757563 -0.015531150 0.000653449 13 1 -0.000048704 0.000309818 -0.000151524 14 6 -0.001618158 0.008100992 -0.002055379 15 1 0.002726881 -0.007332515 0.000756735 16 1 0.000505629 -0.001574716 0.000515559 ------------------------------------------------------------------- Cartesian Forces: Max 0.020838157 RMS 0.004832172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004059656 RMS 0.001491348 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04621 0.00930 0.01324 0.01375 0.01589 Eigenvalues --- 0.01659 0.02054 0.02158 0.02237 0.02286 Eigenvalues --- 0.02448 0.02764 0.03313 0.03520 0.03935 Eigenvalues --- 0.04264 0.07198 0.09860 0.09884 0.10169 Eigenvalues --- 0.11587 0.11744 0.11954 0.12084 0.14942 Eigenvalues --- 0.15163 0.16884 0.17676 0.27484 0.36314 Eigenvalues --- 0.36693 0.37141 0.37715 0.38422 0.38754 Eigenvalues --- 0.39041 0.39430 0.39933 0.40125 0.45835 Eigenvalues --- 0.46278 0.495801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.13746 0.13465 -0.12549 0.03855 R6 R7 R8 R9 R10 1 0.01172 0.14719 -0.02090 -0.00247 -0.00667 R11 R12 R13 R14 R15 1 0.14095 0.37929 0.08436 0.17507 0.15194 R16 R17 R18 R19 R20 1 -0.01501 0.10860 0.00627 0.00303 -0.18005 R21 R22 R23 R24 R25 1 -0.35901 -0.07590 -0.12448 -0.10273 0.02327 R26 R27 R28 R29 R30 1 -0.16221 0.00358 0.00696 0.13360 0.00002 R31 R32 R33 A1 A2 1 -0.13589 -0.00744 -0.00365 0.02392 -0.02345 A3 A4 A5 A6 A7 1 -0.00134 0.04497 0.07186 0.00900 -0.06840 A8 A9 A10 A11 A12 1 -0.03812 -0.01690 -0.01100 -0.04259 -0.07037 A13 A14 A15 A16 A17 1 -0.02340 -0.00052 0.02344 0.07461 0.04746 A18 D1 D2 D3 D4 1 0.00364 0.20687 -0.10501 0.21409 -0.09779 D5 D6 D7 D8 D9 1 -0.09633 0.19492 -0.09660 0.19465 0.18544 D10 D11 D12 D13 D14 1 0.18680 -0.10667 -0.10531 -0.10982 0.20141 D15 D16 1 -0.11536 0.19588 RFO step: Lambda0=1.717458803D-06 Lambda=-5.19084600D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.02037829 RMS(Int)= 0.00058182 Iteration 2 RMS(Cart)= 0.00044303 RMS(Int)= 0.00035765 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00035765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03222 0.00011 0.00000 0.00031 0.00031 2.03253 R2 2.61045 -0.00036 0.00000 0.00757 0.00767 2.61812 R3 2.61460 -0.00118 0.00000 0.00507 0.00518 2.61978 R4 4.98571 0.00139 0.00000 0.03405 0.03370 5.01940 R5 5.00739 0.00352 0.00000 0.11820 0.11851 5.12590 R6 5.31432 0.00406 0.00000 0.06656 0.06634 5.38066 R7 4.97913 0.00143 0.00000 0.03601 0.03567 5.01479 R8 4.98150 0.00383 0.00000 0.12819 0.12851 5.11001 R9 2.02815 0.00020 0.00000 0.00263 0.00257 2.03072 R10 2.02690 0.00008 0.00000 0.00147 0.00146 2.02836 R11 5.03305 0.00078 0.00000 0.01054 0.01050 5.04356 R12 3.86674 -0.00138 0.00000 -0.03259 -0.03235 3.83439 R13 4.42961 0.00105 0.00000 0.04277 0.04245 4.47206 R14 4.66489 0.00037 0.00000 -0.01090 -0.01080 4.65409 R15 4.62107 0.00126 0.00000 0.01282 0.01291 4.63399 R16 5.14964 0.00161 0.00000 0.04949 0.04954 5.19918 R17 4.52985 -0.00048 0.00000 -0.00602 -0.00604 4.52382 R18 2.02839 0.00006 0.00000 0.00078 0.00079 2.02919 R19 2.02943 0.00012 0.00000 0.00208 0.00200 2.03144 R20 4.69479 -0.00005 0.00000 -0.02861 -0.02851 4.66628 R21 3.87755 -0.00136 0.00000 -0.03800 -0.03775 3.83980 R22 4.45428 0.00036 0.00000 0.02978 0.02947 4.48374 R23 5.04577 0.00050 0.00000 0.00409 0.00403 5.04979 R24 4.55474 -0.00108 0.00000 -0.01972 -0.01977 4.53497 R25 5.18209 0.00116 0.00000 0.03396 0.03400 5.21609 R26 4.65700 0.00062 0.00000 -0.00873 -0.00860 4.64840 R27 2.03016 0.00016 0.00000 0.00164 0.00157 2.03174 R28 2.02524 -0.00025 0.00000 0.00200 0.00209 2.02732 R29 2.61690 -0.00099 0.00000 0.00426 0.00434 2.62123 R30 2.03152 0.00011 0.00000 0.00059 0.00059 2.03212 R31 2.61253 -0.00015 0.00000 0.00686 0.00692 2.61944 R32 2.02384 -0.00023 0.00000 0.00257 0.00266 2.02650 R33 2.02918 0.00024 0.00000 0.00204 0.00198 2.03116 A1 2.07118 0.00010 0.00000 -0.00371 -0.00392 2.06725 A2 2.07144 0.00005 0.00000 -0.00359 -0.00380 2.06764 A3 2.11107 -0.00064 0.00000 -0.00450 -0.00531 2.10577 A4 2.09754 -0.00026 0.00000 -0.01024 -0.01096 2.08658 A5 2.08084 -0.00035 0.00000 -0.00334 -0.00413 2.07670 A6 2.01746 -0.00084 0.00000 -0.01600 -0.01688 2.00058 A7 2.07830 -0.00024 0.00000 -0.00183 -0.00237 2.07593 A8 2.09535 -0.00034 0.00000 -0.00939 -0.00983 2.08552 A9 2.01288 -0.00072 0.00000 -0.01414 -0.01472 1.99816 A10 2.01626 -0.00071 0.00000 -0.01552 -0.01602 2.00024 A11 2.09795 -0.00019 0.00000 -0.01010 -0.01047 2.08748 A12 2.07329 -0.00040 0.00000 0.00036 -0.00034 2.07295 A13 2.07548 0.00012 0.00000 -0.00488 -0.00512 2.07036 A14 2.10298 -0.00078 0.00000 -0.00204 -0.00280 2.10018 A15 2.07539 0.00016 0.00000 -0.00502 -0.00527 2.07013 A16 2.07617 -0.00050 0.00000 -0.00137 -0.00233 2.07383 A17 2.10031 -0.00017 0.00000 -0.01105 -0.01167 2.08863 A18 2.02007 -0.00078 0.00000 -0.01694 -0.01772 2.00234 D1 -0.25566 -0.00215 0.00000 -0.04070 -0.04046 -0.29612 D2 -2.94142 0.00163 0.00000 0.03614 0.03591 -2.90551 D3 -3.13532 -0.00001 0.00000 0.01116 0.01143 -3.12389 D4 0.46211 0.00376 0.00000 0.08800 0.08780 0.54991 D5 2.92956 -0.00158 0.00000 -0.03035 -0.03021 2.89935 D6 0.26723 0.00164 0.00000 0.03230 0.03211 0.29934 D7 -0.47400 -0.00371 0.00000 -0.08224 -0.08213 -0.55613 D8 -3.13633 -0.00048 0.00000 -0.01958 -0.01981 3.12704 D9 0.26804 0.00168 0.00000 0.03181 0.03164 0.29968 D10 -3.13412 -0.00046 0.00000 -0.02092 -0.02110 3.12796 D11 2.93350 -0.00155 0.00000 -0.03121 -0.03107 2.90244 D12 -0.46866 -0.00368 0.00000 -0.08394 -0.08381 -0.55247 D13 0.45699 0.00379 0.00000 0.08910 0.08891 0.54590 D14 -3.13806 0.00001 0.00000 0.01237 0.01261 -3.12545 D15 -2.94516 0.00165 0.00000 0.03640 0.03620 -2.90897 D16 -0.25703 -0.00214 0.00000 -0.04034 -0.04010 -0.29713 Item Value Threshold Converged? Maximum Force 0.004060 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.084116 0.001800 NO RMS Displacement 0.020454 0.001200 NO Predicted change in Energy=-2.532182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000218 0.171970 0.024913 2 1 0 -0.001269 0.275471 1.095489 3 6 0 1.207796 -0.057775 -0.614182 4 1 0 2.127971 0.140825 -0.095889 5 1 0 1.261723 0.054594 -1.680284 6 6 0 -1.200171 -0.096069 -0.614718 7 1 0 -1.258352 0.020392 -1.680596 8 1 0 -2.126044 0.076470 -0.096458 9 1 0 -2.085974 -2.343687 -1.125563 10 6 0 -1.164911 -2.127697 -0.614742 11 1 0 -1.215449 -2.214725 0.453340 12 6 0 0.044151 -2.374485 -1.248224 13 1 0 0.048895 -2.507556 -2.315298 14 6 0 1.240433 -2.086581 -0.609920 15 1 0 1.288449 -2.165694 0.458459 16 1 0 2.170892 -2.268148 -1.116448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075569 0.000000 3 C 1.385449 2.120346 0.000000 4 H 2.131407 2.443599 1.074613 0.000000 5 H 2.124351 3.057590 1.073363 1.807797 0.000000 6 C 1.386329 2.121372 2.408272 3.376660 2.686830 7 H 2.125026 3.058099 2.687979 3.740719 2.520306 8 H 2.131863 2.444383 3.376470 4.254502 3.739779 9 H 3.464725 4.017344 4.041760 4.999036 4.155303 10 C 2.656153 3.170831 3.148701 4.032180 3.433122 11 H 2.712509 2.843882 3.415282 4.126588 3.979766 12 C 2.847321 3.537982 2.668936 3.463664 2.751287 13 H 3.557923 4.402411 3.199730 4.032649 2.904963 14 C 2.653714 3.166945 2.029073 2.452202 2.393902 15 H 2.704102 2.833455 2.366514 2.516372 3.082955 16 H 3.459581 4.010106 2.462839 2.616589 2.557270 6 7 8 9 10 6 C 0.000000 7 H 1.073799 0.000000 8 H 1.074990 1.807077 0.000000 9 H 2.469290 2.565519 2.630175 0.000000 10 C 2.031934 2.399805 2.459827 1.075150 0.000000 11 H 2.372695 3.090513 2.526071 1.807589 1.072812 12 C 2.672236 2.760234 3.470373 2.133876 1.387096 13 H 3.204280 2.915864 4.041139 2.449487 2.123560 14 C 3.149399 3.439420 4.034303 3.375941 2.405701 15 H 3.410027 3.980040 4.122377 3.731961 2.678092 16 H 4.041501 4.161177 5.000127 4.257546 3.376243 11 12 13 14 15 11 H 0.000000 12 C 2.123071 0.000000 13 H 3.057723 1.075350 0.000000 14 C 2.679235 1.386150 2.122568 0.000000 15 H 2.504383 2.122413 3.057301 1.072380 0.000000 16 H 3.732880 2.133471 2.448965 1.074844 1.808186 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 -1.387919 -0.007012 -0.290706 2 1 0 -1.762718 -0.010182 -1.298855 3 6 0 -0.976742 -1.208024 0.264246 4 1 0 -1.282491 -2.133359 -0.188595 5 1 0 -0.810591 -1.261813 1.323306 6 6 0 -0.989771 1.200211 0.262465 7 1 0 -0.829968 1.258419 1.322709 8 1 0 -1.308791 2.121060 -0.191261 9 1 0 1.294710 2.134069 0.182151 10 6 0 0.974094 1.207500 -0.259008 11 1 0 0.783019 1.257365 -1.313489 12 6 0 1.400330 0.005347 0.286139 13 1 0 1.802871 0.005872 1.283304 14 6 0 0.983242 -1.198183 -0.260637 15 1 0 0.786495 -1.247016 -1.313683 16 1 0 1.308069 -2.123455 0.179418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982474 4.0616324 2.4920073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2921277680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618587724 A.U. after 12 cycles Convg = 0.8792D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000544511 0.009647747 -0.000516347 2 1 -0.000043214 -0.000001443 0.000081119 3 6 -0.000690038 -0.003535034 0.000397982 4 1 0.000437911 0.000875943 -0.000042960 5 1 0.000793162 0.001864101 0.000022796 6 6 0.000955651 -0.003398796 0.000493787 7 1 -0.000692966 0.001351188 0.000234425 8 1 -0.000256251 0.000423612 -0.000021189 9 1 -0.000158254 -0.000176685 0.000111488 10 6 0.000701117 0.003456247 -0.001054128 11 1 -0.001193730 -0.003092029 0.000210026 12 6 -0.000355805 -0.006899882 0.000530358 13 1 -0.000030210 0.000000145 -0.000073924 14 6 -0.000680038 0.003557850 -0.000959239 15 1 0.001432111 -0.003562281 0.000451647 16 1 0.000325063 -0.000510685 0.000134158 ------------------------------------------------------------------- Cartesian Forces: Max 0.009647747 RMS 0.002185186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002007833 RMS 0.000678601 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04584 0.00931 0.01319 0.01368 0.01579 Eigenvalues --- 0.01669 0.02045 0.02157 0.02219 0.02272 Eigenvalues --- 0.02474 0.02754 0.03306 0.03507 0.03923 Eigenvalues --- 0.04249 0.07047 0.09618 0.09759 0.09908 Eigenvalues --- 0.11474 0.11607 0.11867 0.11987 0.14839 Eigenvalues --- 0.15051 0.16856 0.17646 0.27427 0.36210 Eigenvalues --- 0.36639 0.37076 0.37671 0.38405 0.38707 Eigenvalues --- 0.39040 0.39419 0.39839 0.40098 0.45723 Eigenvalues --- 0.46198 0.494691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00002 -0.13808 0.13529 -0.12848 0.03759 R6 R7 R8 R9 R10 1 0.01135 0.14963 -0.02216 -0.00189 -0.00631 R11 R12 R13 R14 R15 1 0.14214 0.38014 0.08566 0.17414 0.15116 R16 R17 R18 R19 R20 1 -0.01434 0.10817 0.00595 0.00245 -0.17848 R21 R22 R23 R24 R25 1 -0.35931 -0.07815 -0.12594 -0.10227 0.02201 R26 R27 R28 R29 R30 1 -0.16127 0.00273 0.00736 0.13382 0.00003 R31 R32 R33 A1 A2 1 -0.13613 -0.00785 -0.00276 0.02378 -0.02337 A3 A4 A5 A6 A7 1 -0.00133 0.05206 0.07851 0.01699 -0.07333 A8 A9 A10 A11 A12 1 -0.04317 -0.02267 -0.01662 -0.04715 -0.07645 A13 A14 A15 A16 A17 1 -0.02321 -0.00055 0.02330 0.08235 0.05396 A18 D1 D2 D3 D4 1 0.01142 0.20455 -0.10400 0.21194 -0.09660 D5 D6 D7 D8 D9 1 -0.09516 0.19212 -0.09426 0.19302 0.18241 D10 D11 D12 D13 D14 1 0.18489 -0.10636 -0.10388 -0.10944 0.19899 D15 D16 1 -0.11518 0.19325 RFO step: Lambda0=5.677924855D-07 Lambda=-1.35802017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01941801 RMS(Int)= 0.00040533 Iteration 2 RMS(Cart)= 0.00034583 RMS(Int)= 0.00019925 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00008 0.00000 0.00049 0.00049 2.03302 R2 2.61812 0.00004 0.00000 0.00719 0.00729 2.62541 R3 2.61978 -0.00035 0.00000 0.00519 0.00527 2.62506 R4 5.01940 0.00072 0.00000 0.03310 0.03287 5.05227 R5 5.12590 0.00181 0.00000 0.11012 0.11028 5.23618 R6 5.38066 0.00170 0.00000 0.05341 0.05322 5.43387 R7 5.01479 0.00075 0.00000 0.03580 0.03556 5.05035 R8 5.11001 0.00201 0.00000 0.12237 0.12253 5.23254 R9 2.03072 0.00025 0.00000 0.00238 0.00230 2.03303 R10 2.02836 0.00013 0.00000 0.00163 0.00163 2.02999 R11 5.04356 0.00037 0.00000 0.01011 0.01004 5.05360 R12 3.83439 -0.00064 0.00000 -0.02095 -0.02075 3.81364 R13 4.47206 0.00048 0.00000 0.04245 0.04224 4.51430 R14 4.65409 0.00010 0.00000 -0.01370 -0.01361 4.64048 R15 4.63399 0.00046 0.00000 0.00516 0.00528 4.63927 R16 5.19918 0.00082 0.00000 0.04330 0.04330 5.24248 R17 4.52382 -0.00026 0.00000 -0.00407 -0.00407 4.51975 R18 2.02919 0.00007 0.00000 0.00083 0.00084 2.03002 R19 2.03144 0.00014 0.00000 0.00167 0.00160 2.03304 R20 4.66628 -0.00005 0.00000 -0.02456 -0.02448 4.64180 R21 3.83980 -0.00058 0.00000 -0.02439 -0.02419 3.81561 R22 4.48374 0.00017 0.00000 0.03239 0.03220 4.51594 R23 5.04979 0.00027 0.00000 0.00503 0.00498 5.05477 R24 4.53497 -0.00052 0.00000 -0.01472 -0.01473 4.52025 R25 5.21609 0.00059 0.00000 0.02791 0.02791 5.24400 R26 4.64840 0.00023 0.00000 -0.00777 -0.00765 4.64074 R27 2.03174 0.00015 0.00000 0.00130 0.00125 2.03299 R28 2.02732 -0.00003 0.00000 0.00242 0.00247 2.02979 R29 2.62123 -0.00035 0.00000 0.00403 0.00412 2.62535 R30 2.03212 0.00007 0.00000 0.00083 0.00083 2.03295 R31 2.61944 0.00007 0.00000 0.00615 0.00625 2.62570 R32 2.02650 0.00004 0.00000 0.00311 0.00318 2.02969 R33 2.03116 0.00025 0.00000 0.00185 0.00180 2.03296 A1 2.06725 0.00001 0.00000 -0.00408 -0.00419 2.06306 A2 2.06764 -0.00005 0.00000 -0.00432 -0.00443 2.06321 A3 2.10577 -0.00021 0.00000 -0.00262 -0.00318 2.10259 A4 2.08658 -0.00011 0.00000 -0.00857 -0.00888 2.07771 A5 2.07670 -0.00018 0.00000 -0.00175 -0.00213 2.07458 A6 2.00058 -0.00039 0.00000 -0.01385 -0.01429 1.98629 A7 2.07593 -0.00016 0.00000 -0.00091 -0.00117 2.07477 A8 2.08552 -0.00012 0.00000 -0.00758 -0.00776 2.07776 A9 1.99816 -0.00031 0.00000 -0.01145 -0.01174 1.98643 A10 2.00024 -0.00033 0.00000 -0.01317 -0.01343 1.98682 A11 2.08748 -0.00008 0.00000 -0.00914 -0.00931 2.07817 A12 2.07295 -0.00020 0.00000 0.00166 0.00129 2.07423 A13 2.07036 -0.00007 0.00000 -0.00635 -0.00649 2.06387 A14 2.10018 -0.00016 0.00000 0.00154 0.00106 2.10124 A15 2.07013 -0.00003 0.00000 -0.00619 -0.00632 2.06381 A16 2.07383 -0.00023 0.00000 0.00062 0.00011 2.07394 A17 2.08863 -0.00008 0.00000 -0.01010 -0.01039 2.07825 A18 2.00234 -0.00038 0.00000 -0.01521 -0.01562 1.98673 D1 -0.29612 -0.00081 0.00000 -0.02261 -0.02247 -0.31858 D2 -2.90551 0.00071 0.00000 0.03121 0.03108 -2.87443 D3 -3.12389 0.00013 0.00000 0.01770 0.01792 -3.10597 D4 0.54991 0.00166 0.00000 0.07153 0.07146 0.62137 D5 2.89935 -0.00069 0.00000 -0.02517 -0.02507 2.87428 D6 0.29934 0.00060 0.00000 0.01847 0.01836 0.31770 D7 -0.55613 -0.00163 0.00000 -0.06544 -0.06542 -0.62155 D8 3.12704 -0.00033 0.00000 -0.02181 -0.02199 3.10505 D9 0.29968 0.00063 0.00000 0.01803 0.01795 0.31763 D10 3.12796 -0.00034 0.00000 -0.02249 -0.02262 3.10534 D11 2.90244 -0.00069 0.00000 -0.02768 -0.02760 2.87484 D12 -0.55247 -0.00166 0.00000 -0.06820 -0.06817 -0.62063 D13 0.54590 0.00172 0.00000 0.07383 0.07378 0.61967 D14 -3.12545 0.00017 0.00000 0.01837 0.01855 -3.10690 D15 -2.90897 0.00074 0.00000 0.03328 0.03318 -2.87578 D16 -0.29713 -0.00081 0.00000 -0.02218 -0.02204 -0.31917 Item Value Threshold Converged? Maximum Force 0.002008 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.078970 0.001800 NO RMS Displacement 0.019496 0.001200 NO Predicted change in Energy=-7.248943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000746 0.197762 0.018051 2 1 0 -0.003457 0.317260 1.087216 3 6 0 1.210226 -0.064870 -0.610232 4 1 0 2.126477 0.147620 -0.087981 5 1 0 1.279447 0.058529 -1.675097 6 6 0 -1.201305 -0.104430 -0.612022 7 1 0 -1.273132 0.016756 -1.676987 8 1 0 -2.124854 0.077034 -0.090912 9 1 0 -2.084073 -2.336121 -1.135335 10 6 0 -1.167640 -2.123282 -0.613585 11 1 0 -1.236370 -2.244178 0.451496 12 6 0 0.043384 -2.386906 -1.241291 13 1 0 0.046997 -2.508790 -2.310147 14 6 0 1.243212 -2.082692 -0.610051 15 1 0 1.312344 -2.200497 0.455292 16 1 0 2.167847 -2.265887 -1.128536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.389305 2.121410 0.000000 4 H 2.130455 2.438542 1.075832 0.000000 5 H 2.127212 3.056658 1.074224 1.801204 0.000000 6 C 1.389120 2.121337 2.411857 3.378207 2.703852 7 H 2.127177 3.056664 2.704015 3.754918 2.552922 8 H 2.130324 2.438445 3.378252 4.251918 3.754897 9 H 3.477228 4.038456 4.035681 4.999465 4.164008 10 C 2.673546 3.194415 3.145046 4.035401 3.446062 11 H 2.770868 2.912933 3.444195 4.161787 4.019228 12 C 2.875482 3.568845 2.674249 3.477531 2.774202 13 H 3.570463 4.419409 3.196178 4.039650 2.917764 14 C 2.672530 3.192909 2.018091 2.454996 2.391749 15 H 2.768940 2.910286 2.388864 2.543936 3.105292 16 H 3.476640 4.036926 2.455637 2.628589 2.547724 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.075838 1.801305 0.000000 9 H 2.456335 2.546968 2.629791 0.000000 10 C 2.019134 2.392011 2.455776 1.075813 0.000000 11 H 2.389733 3.105417 2.543940 1.801412 1.074121 12 C 2.674870 2.775003 3.477877 2.130699 1.389277 13 H 3.197317 2.919249 4.040845 2.439561 2.121858 14 C 3.144708 3.446451 4.034574 3.378014 2.411196 15 H 3.442541 4.018397 4.159305 3.752884 2.701625 16 H 4.036071 4.165525 4.999322 4.252505 3.378014 11 12 13 14 15 11 H 0.000000 12 C 2.126892 0.000000 13 H 3.056750 1.075789 0.000000 14 C 2.702090 1.389459 2.121984 0.000000 15 H 2.549092 2.126829 3.056763 1.074064 0.000000 16 H 3.753087 2.130892 2.439920 1.075795 1.801297 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 -1.409837 0.002407 -0.278880 2 1 0 -1.798291 0.002683 -1.282127 3 6 0 -0.978050 -1.204155 0.257720 4 1 0 -1.303518 -2.123775 -0.195914 5 1 0 -0.824557 -1.274532 1.318589 6 6 0 -0.974242 1.207699 0.257013 7 1 0 -0.820625 1.278387 1.317862 8 1 0 -1.296044 2.128136 -0.197592 9 1 0 1.304087 2.123727 0.196235 10 6 0 0.978412 1.203919 -0.256825 11 1 0 0.822451 1.273768 -1.317265 12 6 0 1.411011 -0.002679 0.278963 13 1 0 1.801706 -0.003823 1.281300 14 6 0 0.973153 -1.207272 -0.257539 15 1 0 0.816131 -1.275315 -1.317882 16 1 0 1.295975 -2.128770 0.194082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918013 4.0418874 2.4760381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8673840147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619315593 A.U. after 12 cycles Convg = 0.6270D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094585 0.000674938 -0.000144986 2 1 -0.000006927 0.000109259 -0.000006714 3 6 -0.000066627 -0.000139166 0.000046640 4 1 0.000069665 0.000008935 0.000118212 5 1 -0.000005428 0.000089512 -0.000009909 6 6 0.000125505 0.000104298 0.000082939 7 1 0.000008695 0.000058587 0.000012717 8 1 -0.000067261 -0.000006491 0.000106014 9 1 -0.000078362 0.000006284 -0.000106250 10 6 0.000186263 -0.000059293 -0.000223201 11 1 -0.000062242 -0.000214457 0.000036431 12 6 -0.000068303 -0.000404770 0.000316139 13 1 0.000004219 -0.000110358 0.000016449 14 6 -0.000118348 0.000173284 -0.000199145 15 1 0.000090003 -0.000293931 0.000082317 16 1 0.000083732 0.000003371 -0.000127653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674938 RMS 0.000161338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000206446 RMS 0.000082482 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04555 0.00929 0.01311 0.01361 0.01567 Eigenvalues --- 0.01679 0.02039 0.02157 0.02205 0.02261 Eigenvalues --- 0.02493 0.02747 0.03280 0.03495 0.03912 Eigenvalues --- 0.04234 0.06909 0.09390 0.09595 0.09746 Eigenvalues --- 0.11376 0.11501 0.11810 0.11920 0.14751 Eigenvalues --- 0.14955 0.16827 0.17611 0.27377 0.36127 Eigenvalues --- 0.36604 0.37013 0.37640 0.38392 0.38678 Eigenvalues --- 0.39039 0.39409 0.39737 0.40065 0.45612 Eigenvalues --- 0.46137 0.493571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.13883 0.13585 -0.13162 0.03498 R6 R7 R8 R9 R10 1 0.01036 0.15117 -0.02516 -0.00143 -0.00599 R11 R12 R13 R14 R15 1 0.14304 0.38105 0.08636 0.17350 0.15049 R16 R17 R18 R19 R20 1 -0.01439 0.10768 0.00561 0.00194 -0.17673 R21 R22 R23 R24 R25 1 -0.35938 -0.08074 -0.12728 -0.10147 0.02042 R26 R27 R28 R29 R30 1 -0.16036 0.00195 0.00772 0.13402 0.00001 R31 R32 R33 A1 A2 1 -0.13648 -0.00836 -0.00200 0.02371 -0.02324 A3 A4 A5 A6 A7 1 -0.00124 0.05702 0.08297 0.02286 -0.07652 A8 A9 A10 A11 A12 1 -0.04653 -0.02658 -0.02054 -0.05020 -0.08092 A13 A14 A15 A16 A17 1 -0.02293 -0.00057 0.02324 0.08798 0.05862 A18 D1 D2 D3 D4 1 0.01731 0.20273 -0.10354 0.20976 -0.09651 D5 D6 D7 D8 D9 1 -0.09386 0.18981 -0.09158 0.19210 0.17981 D10 D11 D12 D13 D14 1 0.18362 -0.10590 -0.10209 -0.11033 0.19645 D15 D16 1 -0.11569 0.19110 RFO step: Lambda0=2.246257710D-07 Lambda=-1.24547494D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263064 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00001 0.00000 0.00009 0.00009 2.03310 R2 2.62541 -0.00005 0.00000 0.00031 0.00031 2.62572 R3 2.62506 -0.00013 0.00000 0.00056 0.00056 2.62561 R4 5.05227 0.00011 0.00000 0.00506 0.00506 5.05733 R5 5.23618 0.00013 0.00000 0.01056 0.01055 5.24674 R6 5.43387 0.00012 0.00000 0.00565 0.00565 5.43952 R7 5.05035 0.00011 0.00000 0.00656 0.00656 5.05691 R8 5.23254 0.00019 0.00000 0.01383 0.01383 5.24637 R9 2.03303 0.00008 0.00000 0.00029 0.00029 2.03332 R10 2.02999 0.00005 0.00000 0.00013 0.00013 2.03012 R11 5.05360 0.00004 0.00000 0.00338 0.00338 5.05698 R12 3.81364 -0.00002 0.00000 0.00239 0.00240 3.81604 R13 4.51430 -0.00002 0.00000 0.00528 0.00528 4.51958 R14 4.64048 0.00007 0.00000 0.00104 0.00104 4.64152 R15 4.63927 0.00006 0.00000 0.00186 0.00186 4.64113 R16 5.24248 0.00006 0.00000 0.00465 0.00465 5.24713 R17 4.51975 -0.00008 0.00000 0.00035 0.00035 4.52010 R18 2.03002 0.00002 0.00000 0.00006 0.00006 2.03008 R19 2.03304 0.00005 0.00000 0.00023 0.00023 2.03327 R20 4.64180 0.00010 0.00000 0.00067 0.00067 4.64247 R21 3.81561 0.00007 0.00000 0.00110 0.00110 3.81671 R22 4.51594 -0.00002 0.00000 0.00407 0.00407 4.52001 R23 5.05477 0.00005 0.00000 0.00250 0.00250 5.05727 R24 4.52025 -0.00006 0.00000 -0.00021 -0.00021 4.52004 R25 5.24400 0.00003 0.00000 0.00276 0.00276 5.24675 R26 4.64074 0.00009 0.00000 0.00160 0.00160 4.64235 R27 2.03299 0.00006 0.00000 0.00024 0.00024 2.03323 R28 2.02979 0.00004 0.00000 0.00031 0.00031 2.03011 R29 2.62535 -0.00021 0.00000 0.00026 0.00026 2.62561 R30 2.03295 0.00000 0.00000 0.00014 0.00014 2.03309 R31 2.62570 -0.00013 0.00000 0.00002 0.00002 2.62572 R32 2.02969 0.00008 0.00000 0.00043 0.00043 2.03012 R33 2.03296 0.00009 0.00000 0.00031 0.00030 2.03326 A1 2.06306 -0.00001 0.00000 -0.00027 -0.00027 2.06279 A2 2.06321 -0.00002 0.00000 -0.00043 -0.00043 2.06278 A3 2.10259 0.00001 0.00000 0.00042 0.00042 2.10300 A4 2.07771 -0.00003 0.00000 -0.00051 -0.00051 2.07720 A5 2.07458 -0.00007 0.00000 0.00009 0.00009 2.07467 A6 1.98629 0.00007 0.00000 -0.00011 -0.00011 1.98618 A7 2.07477 -0.00005 0.00000 -0.00017 -0.00017 2.07460 A8 2.07776 0.00000 0.00000 -0.00050 -0.00050 2.07726 A9 1.98643 0.00005 0.00000 -0.00022 -0.00022 1.98621 A10 1.98682 0.00003 0.00000 -0.00056 -0.00056 1.98626 A11 2.07817 0.00000 0.00000 -0.00094 -0.00094 2.07723 A12 2.07423 -0.00003 0.00000 0.00033 0.00033 2.07457 A13 2.06387 -0.00006 0.00000 -0.00098 -0.00098 2.06289 A14 2.10124 0.00011 0.00000 0.00163 0.00163 2.10287 A15 2.06381 -0.00007 0.00000 -0.00088 -0.00088 2.06293 A16 2.07394 -0.00005 0.00000 0.00064 0.00064 2.07458 A17 2.07825 -0.00004 0.00000 -0.00101 -0.00101 2.07723 A18 1.98673 0.00005 0.00000 -0.00048 -0.00048 1.98624 D1 -0.31858 0.00003 0.00000 0.00244 0.00244 -0.31615 D2 -2.87443 0.00006 0.00000 0.00344 0.00344 -2.87099 D3 -3.10597 0.00009 0.00000 0.00340 0.00340 -3.10257 D4 0.62137 0.00012 0.00000 0.00440 0.00440 0.62577 D5 2.87428 -0.00005 0.00000 -0.00292 -0.00292 2.87136 D6 0.31770 -0.00006 0.00000 -0.00122 -0.00122 0.31648 D7 -0.62155 -0.00011 0.00000 -0.00385 -0.00385 -0.62540 D8 3.10505 -0.00012 0.00000 -0.00215 -0.00215 3.10290 D9 0.31763 -0.00005 0.00000 -0.00131 -0.00131 0.31632 D10 3.10534 -0.00015 0.00000 -0.00222 -0.00222 3.10312 D11 2.87484 -0.00006 0.00000 -0.00364 -0.00364 2.87119 D12 -0.62063 -0.00015 0.00000 -0.00456 -0.00456 -0.62519 D13 0.61967 0.00018 0.00000 0.00554 0.00554 0.62521 D14 -3.10690 0.00012 0.00000 0.00380 0.00380 -3.10310 D15 -2.87578 0.00008 0.00000 0.00460 0.00460 -2.87118 D16 -0.31917 0.00003 0.00000 0.00287 0.00287 -0.31631 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.011192 0.001800 NO RMS Displacement 0.002632 0.001200 NO Predicted change in Energy=-6.115849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001006 0.200502 0.017548 2 1 0 -0.004196 0.323182 1.086398 3 6 0 1.210510 -0.064366 -0.609114 4 1 0 2.126263 0.147549 -0.085442 5 1 0 1.281541 0.058868 -1.673950 6 6 0 -1.201704 -0.104186 -0.611706 7 1 0 -1.274275 0.016366 -1.676723 8 1 0 -2.125109 0.077622 -0.090214 9 1 0 -2.083917 -2.336024 -1.136984 10 6 0 -1.168205 -2.123624 -0.613529 11 1 0 -1.238964 -2.246529 0.451357 12 6 0 0.043286 -2.388259 -1.240207 13 1 0 0.046535 -2.511152 -2.309026 14 6 0 1.243908 -2.083449 -0.610740 15 1 0 1.316297 -2.203985 0.454312 16 1 0 2.167394 -2.265207 -1.132102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075872 0.000000 3 C 1.389472 2.121430 0.000000 4 H 2.130418 2.437809 1.075985 0.000000 5 H 2.127476 3.056551 1.074294 1.801326 0.000000 6 C 1.389414 2.121374 2.412544 3.378711 2.705818 7 H 2.127364 3.056481 2.705635 3.756733 2.556171 8 H 2.130382 2.437824 3.378723 4.251949 3.756839 9 H 3.479286 4.042282 4.036375 4.999949 4.165351 10 C 2.676224 3.198677 3.146244 4.036164 3.448046 11 H 2.776453 2.920847 3.447659 4.164674 4.023024 12 C 2.878471 3.573131 2.676036 3.478879 2.776660 13 H 3.573273 4.423226 3.198640 4.042064 2.921226 14 C 2.676002 3.198424 2.019359 2.455980 2.391934 15 H 2.776258 2.920584 2.391660 2.545013 3.106640 16 H 3.478992 4.041944 2.456185 2.630320 2.545518 6 7 8 9 10 6 C 0.000000 7 H 1.074272 0.000000 8 H 1.075958 1.801300 0.000000 9 H 2.456689 2.545698 2.631181 0.000000 10 C 2.019717 2.391901 2.456625 1.075940 0.000000 11 H 2.391888 3.106552 2.545630 1.801327 1.074287 12 C 2.676192 2.776461 3.479223 2.130346 1.389413 13 H 3.198825 2.921078 4.042390 2.437863 2.121434 14 C 3.146188 3.447722 4.036266 3.378630 2.412449 15 H 3.447591 4.022728 4.164795 3.756476 2.705457 16 H 4.036292 4.165007 4.999997 4.251904 3.378638 11 12 13 14 15 11 H 0.000000 12 C 2.127355 0.000000 13 H 3.056508 1.075866 0.000000 14 C 2.705419 1.389471 2.121510 0.000000 15 H 2.555617 2.127419 3.056581 1.074294 0.000000 16 H 3.756457 2.130414 2.437967 1.075957 1.801340 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 1.412191 -0.000427 -0.277704 2 1 0 1.803560 -0.000512 -1.279867 3 6 0 0.976853 1.205968 0.256827 4 1 0 1.300691 2.125590 -0.198330 5 1 0 0.823166 1.277891 1.317635 6 6 0 0.976283 -1.206575 0.256770 7 1 0 0.822254 -1.278280 1.317521 8 1 0 1.299877 -2.126359 -0.198170 9 1 0 -1.301302 -2.125529 0.198032 10 6 0 -0.977050 -1.205941 -0.256792 11 1 0 -0.823037 -1.277585 -1.317565 12 6 0 -1.412167 0.000434 0.277813 13 1 0 -1.803733 0.000574 1.279892 14 6 0 -0.976084 1.206508 -0.256834 15 1 0 -0.822029 1.278031 -1.317616 16 1 0 -1.299600 2.126374 0.197992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900388 4.0360425 2.4724456 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7748039577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322183 A.U. after 13 cycles Convg = 0.6915D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028996 0.000005479 -0.000061124 2 1 0.000002156 0.000016855 -0.000019344 3 6 -0.000092357 0.000021829 0.000017138 4 1 -0.000012279 0.000030916 0.000033866 5 1 -0.000021956 -0.000012740 0.000026860 6 6 0.000144221 0.000113537 0.000000480 7 1 0.000012191 -0.000006969 0.000012400 8 1 -0.000005782 -0.000002632 0.000049699 9 1 -0.000021956 0.000006893 -0.000051532 10 6 0.000159195 -0.000099989 -0.000004028 11 1 0.000009124 0.000007035 -0.000026717 12 6 -0.000025307 -0.000028429 0.000097330 13 1 0.000005367 -0.000011049 0.000019488 14 6 -0.000119530 -0.000015571 -0.000019312 15 1 -0.000012732 -0.000009157 -0.000031692 16 1 0.000008642 -0.000016010 -0.000043512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159195 RMS 0.000050818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000144621 RMS 0.000040187 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.04535 0.00882 0.01288 0.01349 0.01554 Eigenvalues --- 0.01705 0.02063 0.02158 0.02204 0.02262 Eigenvalues --- 0.02490 0.02755 0.03273 0.03493 0.03886 Eigenvalues --- 0.04196 0.06899 0.09378 0.09583 0.09736 Eigenvalues --- 0.11369 0.11495 0.11804 0.11900 0.14749 Eigenvalues --- 0.14953 0.16822 0.17612 0.27375 0.36123 Eigenvalues --- 0.36604 0.37012 0.37613 0.38392 0.38680 Eigenvalues --- 0.39039 0.39409 0.39731 0.40063 0.45604 Eigenvalues --- 0.46133 0.492481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00014 -0.13985 0.13506 -0.13642 0.02424 R6 R7 R8 R9 R10 1 0.00608 0.14604 -0.03891 -0.00150 -0.00613 R11 R12 R13 R14 R15 1 0.14084 0.37978 0.08061 0.17363 0.14973 R16 R17 R18 R19 R20 1 -0.01912 0.10662 0.00548 0.00187 -0.17702 R21 R22 R23 R24 R25 1 -0.36089 -0.08599 -0.12945 -0.10199 0.01759 R26 R27 R28 R29 R30 1 -0.16176 0.00191 0.00742 0.13333 -0.00015 R31 R32 R33 A1 A2 1 -0.13733 -0.00885 -0.00194 0.02406 -0.02277 A3 A4 A5 A6 A7 1 -0.00172 0.05742 0.08266 0.02381 -0.07690 A8 A9 A10 A11 A12 1 -0.04642 -0.02611 -0.01989 -0.04966 -0.08181 A13 A14 A15 A16 A17 1 -0.02220 -0.00171 0.02382 0.08743 0.05951 A18 D1 D2 D3 D4 1 0.01859 0.20100 -0.10680 0.20685 -0.10094 D5 D6 D7 D8 D9 1 -0.09149 0.19063 -0.08804 0.19408 0.18076 D10 D11 D12 D13 D14 1 0.18522 -0.10282 -0.09837 -0.11553 0.19359 D15 D16 1 -0.12022 0.18891 RFO step: Lambda0=3.710158552D-08 Lambda=-5.02032072D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040332 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00002 0.00000 -0.00004 -0.00004 2.03307 R2 2.62572 -0.00012 0.00000 -0.00033 -0.00033 2.62539 R3 2.62561 -0.00014 0.00000 -0.00016 -0.00016 2.62545 R4 5.05733 0.00000 0.00000 0.00066 0.00066 5.05799 R5 5.24674 -0.00002 0.00000 0.00067 0.00067 5.24740 R6 5.43952 0.00004 0.00000 0.00101 0.00101 5.44053 R7 5.05691 -0.00001 0.00000 0.00124 0.00124 5.05815 R8 5.24637 -0.00001 0.00000 0.00123 0.00123 5.24760 R9 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R10 2.03012 -0.00002 0.00000 -0.00009 -0.00009 2.03003 R11 5.05698 -0.00001 0.00000 0.00116 0.00116 5.05813 R12 3.81604 0.00003 0.00000 0.00154 0.00154 3.81757 R13 4.51958 -0.00001 0.00000 0.00093 0.00093 4.52051 R14 4.64152 0.00004 0.00000 0.00132 0.00132 4.64284 R15 4.64113 0.00004 0.00000 0.00172 0.00172 4.64285 R16 5.24713 -0.00002 0.00000 0.00055 0.00055 5.24768 R17 4.52010 -0.00001 0.00000 0.00048 0.00048 4.52059 R18 2.03008 -0.00001 0.00000 -0.00004 -0.00004 2.03004 R19 2.03327 0.00001 0.00000 0.00005 0.00005 2.03332 R20 4.64247 0.00003 0.00000 0.00020 0.00020 4.64267 R21 3.81671 0.00006 0.00000 0.00074 0.00074 3.81745 R22 4.52001 0.00000 0.00000 0.00058 0.00058 4.52059 R23 5.05727 -0.00001 0.00000 0.00073 0.00073 5.05800 R24 4.52004 0.00000 0.00000 0.00050 0.00050 4.52054 R25 5.24675 -0.00002 0.00000 0.00060 0.00060 5.24735 R26 4.64235 0.00003 0.00000 0.00044 0.00044 4.64279 R27 2.03323 0.00002 0.00000 0.00010 0.00010 2.03333 R28 2.03011 -0.00002 0.00000 -0.00005 -0.00005 2.03006 R29 2.62561 -0.00014 0.00000 -0.00016 -0.00016 2.62545 R30 2.03309 -0.00002 0.00000 -0.00003 -0.00003 2.03306 R31 2.62572 -0.00013 0.00000 -0.00034 -0.00034 2.62538 R32 2.03012 -0.00003 0.00000 -0.00007 -0.00007 2.03005 R33 2.03326 0.00001 0.00000 0.00007 0.00007 2.03333 A1 2.06279 0.00000 0.00000 0.00005 0.00005 2.06284 A2 2.06278 0.00001 0.00000 0.00006 0.00006 2.06285 A3 2.10300 -0.00002 0.00000 0.00001 0.00001 2.10302 A4 2.07720 -0.00004 0.00000 -0.00017 -0.00017 2.07703 A5 2.07467 -0.00001 0.00000 0.00000 0.00000 2.07467 A6 1.98618 0.00003 0.00000 0.00030 0.00030 1.98648 A7 2.07460 0.00001 0.00000 0.00005 0.00005 2.07465 A8 2.07726 -0.00003 0.00000 -0.00018 -0.00018 2.07708 A9 1.98621 0.00003 0.00000 0.00023 0.00023 1.98643 A10 1.98626 0.00002 0.00000 0.00017 0.00017 1.98642 A11 2.07723 -0.00002 0.00000 -0.00012 -0.00012 2.07711 A12 2.07457 0.00001 0.00000 0.00009 0.00009 2.07466 A13 2.06289 0.00001 0.00000 -0.00003 -0.00003 2.06286 A14 2.10287 -0.00001 0.00000 0.00013 0.00013 2.10299 A15 2.06293 -0.00001 0.00000 -0.00007 -0.00007 2.06286 A16 2.07458 -0.00001 0.00000 0.00010 0.00010 2.07468 A17 2.07723 -0.00003 0.00000 -0.00017 -0.00017 2.07707 A18 1.98624 0.00003 0.00000 0.00022 0.00022 1.98647 D1 -0.31615 0.00000 0.00000 0.00044 0.00044 -0.31571 D2 -2.87099 0.00001 0.00000 0.00010 0.00010 -2.87089 D3 -3.10257 0.00002 0.00000 0.00002 0.00002 -3.10255 D4 0.62577 0.00003 0.00000 -0.00031 -0.00031 0.62545 D5 2.87136 0.00000 0.00000 -0.00035 -0.00035 2.87101 D6 0.31648 -0.00003 0.00000 -0.00060 -0.00060 0.31587 D7 -0.62540 -0.00002 0.00000 0.00007 0.00007 -0.62533 D8 3.10290 -0.00005 0.00000 -0.00019 -0.00019 3.10271 D9 0.31632 -0.00002 0.00000 -0.00050 -0.00050 0.31582 D10 3.10312 -0.00006 0.00000 -0.00045 -0.00045 3.10267 D11 2.87119 0.00000 0.00000 -0.00019 -0.00019 2.87101 D12 -0.62519 -0.00003 0.00000 -0.00014 -0.00014 -0.62533 D13 0.62521 0.00004 0.00000 0.00015 0.00015 0.62536 D14 -3.10310 0.00004 0.00000 0.00051 0.00051 -3.10259 D15 -2.87118 0.00001 0.00000 0.00020 0.00020 -2.87098 D16 -0.31631 0.00000 0.00000 0.00056 0.00056 -0.31574 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001324 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-2.324652D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3895 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3894 -DE/DX = -0.0001 ! ! R4 R(1,10) 2.6762 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7765 -DE/DX = 0.0 ! ! R6 R(1,12) 2.8785 -DE/DX = 0.0 ! ! R7 R(1,14) 2.676 -DE/DX = 0.0 ! ! R8 R(1,15) 2.7763 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,12) 2.676 -DE/DX = 0.0 ! ! R12 R(3,14) 2.0194 -DE/DX = 0.0 ! ! R13 R(3,15) 2.3917 -DE/DX = 0.0 ! ! R14 R(3,16) 2.4562 -DE/DX = 0.0 ! ! R15 R(4,14) 2.456 -DE/DX = 0.0 ! ! R16 R(5,12) 2.7767 -DE/DX = 0.0 ! ! R17 R(5,14) 2.3919 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4567 -DE/DX = 0.0 ! ! R21 R(6,10) 2.0197 -DE/DX = 0.0001 ! ! R22 R(6,11) 2.3919 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6762 -DE/DX = 0.0 ! ! R24 R(7,10) 2.3919 -DE/DX = 0.0 ! ! R25 R(7,12) 2.7765 -DE/DX = 0.0 ! ! R26 R(8,10) 2.4566 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R29 R(10,12) 1.3894 -DE/DX = -0.0001 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3895 -DE/DX = -0.0001 ! ! R32 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1893 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1888 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4932 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0149 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8698 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.7997 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8658 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0183 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8012 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8041 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0165 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8639 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.195 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4855 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1972 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8646 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0167 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8034 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1139 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4957 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7643 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8539 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.5168 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.1327 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -35.8326 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 177.7832 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.1238 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7956 -DE/DX = -0.0001 ! ! D11 D(11,10,12,13) 164.5074 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.8208 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) 35.822 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) -177.7944 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.5067 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001006 0.200502 0.017548 2 1 0 -0.004196 0.323182 1.086398 3 6 0 1.210510 -0.064366 -0.609114 4 1 0 2.126263 0.147549 -0.085442 5 1 0 1.281541 0.058868 -1.673950 6 6 0 -1.201704 -0.104186 -0.611706 7 1 0 -1.274275 0.016366 -1.676723 8 1 0 -2.125109 0.077622 -0.090214 9 1 0 -2.083917 -2.336024 -1.136984 10 6 0 -1.168205 -2.123624 -0.613529 11 1 0 -1.238964 -2.246529 0.451357 12 6 0 0.043286 -2.388259 -1.240207 13 1 0 0.046535 -2.511152 -2.309026 14 6 0 1.243908 -2.083449 -0.610740 15 1 0 1.316297 -2.203985 0.454312 16 1 0 2.167394 -2.265207 -1.132102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075872 0.000000 3 C 1.389472 2.121430 0.000000 4 H 2.130418 2.437809 1.075985 0.000000 5 H 2.127476 3.056551 1.074294 1.801326 0.000000 6 C 1.389414 2.121374 2.412544 3.378711 2.705818 7 H 2.127364 3.056481 2.705635 3.756733 2.556171 8 H 2.130382 2.437824 3.378723 4.251949 3.756839 9 H 3.479286 4.042282 4.036375 4.999949 4.165351 10 C 2.676224 3.198677 3.146244 4.036164 3.448046 11 H 2.776453 2.920847 3.447659 4.164674 4.023024 12 C 2.878471 3.573131 2.676036 3.478879 2.776660 13 H 3.573273 4.423226 3.198640 4.042064 2.921226 14 C 2.676002 3.198424 2.019359 2.455980 2.391934 15 H 2.776258 2.920584 2.391660 2.545013 3.106640 16 H 3.478992 4.041944 2.456185 2.630320 2.545518 6 7 8 9 10 6 C 0.000000 7 H 1.074272 0.000000 8 H 1.075958 1.801300 0.000000 9 H 2.456689 2.545698 2.631181 0.000000 10 C 2.019717 2.391901 2.456625 1.075940 0.000000 11 H 2.391888 3.106552 2.545630 1.801327 1.074287 12 C 2.676192 2.776461 3.479223 2.130346 1.389413 13 H 3.198825 2.921078 4.042390 2.437863 2.121434 14 C 3.146188 3.447722 4.036266 3.378630 2.412449 15 H 3.447591 4.022728 4.164795 3.756476 2.705457 16 H 4.036292 4.165007 4.999997 4.251904 3.378638 11 12 13 14 15 11 H 0.000000 12 C 2.127355 0.000000 13 H 3.056508 1.075866 0.000000 14 C 2.705419 1.389471 2.121510 0.000000 15 H 2.555617 2.127419 3.056581 1.074294 0.000000 16 H 3.756457 2.130414 2.437967 1.075957 1.801340 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 1.412191 -0.000427 -0.277704 2 1 0 1.803560 -0.000512 -1.279867 3 6 0 0.976853 1.205968 0.256827 4 1 0 1.300691 2.125590 -0.198330 5 1 0 0.823166 1.277891 1.317635 6 6 0 0.976283 -1.206575 0.256770 7 1 0 0.822254 -1.278280 1.317521 8 1 0 1.299877 -2.126359 -0.198170 9 1 0 -1.301302 -2.125529 0.198032 10 6 0 -0.977050 -1.205941 -0.256792 11 1 0 -0.823037 -1.277585 -1.317565 12 6 0 -1.412167 0.000434 0.277813 13 1 0 -1.803733 0.000574 1.279892 14 6 0 -0.976084 1.206508 -0.256834 15 1 0 -0.822029 1.278031 -1.317616 16 1 0 -1.299600 2.126374 0.197992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900388 4.0360425 2.4724456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10056 -1.03214 -0.95530 -0.87196 Alpha occ. eigenvalues -- -0.76465 -0.74768 -0.65469 -0.63078 -0.60682 Alpha occ. eigenvalues -- -0.57214 -0.52888 -0.50792 -0.50758 -0.50294 Alpha occ. eigenvalues -- -0.47901 -0.33732 -0.28090 Alpha virt. eigenvalues -- 0.14399 0.20705 0.28004 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32780 0.33095 0.34113 0.37759 0.38015 Alpha virt. eigenvalues -- 0.38451 0.38822 0.41865 0.53024 0.53975 Alpha virt. eigenvalues -- 0.57306 0.57341 0.87996 0.88848 0.89373 Alpha virt. eigenvalues -- 0.93616 0.97944 0.98259 1.06957 1.07131 Alpha virt. eigenvalues -- 1.07484 1.09161 1.12122 1.14714 1.20025 Alpha virt. eigenvalues -- 1.26126 1.28929 1.29565 1.31543 1.33178 Alpha virt. eigenvalues -- 1.34286 1.38375 1.40633 1.41960 1.43379 Alpha virt. eigenvalues -- 1.45986 1.48854 1.61255 1.62741 1.67665 Alpha virt. eigenvalues -- 1.77707 1.95888 2.00093 2.28231 2.30862 Alpha virt. eigenvalues -- 2.75452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303876 0.407677 0.438414 -0.044435 -0.049691 0.438564 2 H 0.407677 0.468790 -0.042383 -0.002376 0.002274 -0.042387 3 C 0.438414 -0.042383 5.373569 0.387608 0.397057 -0.112846 4 H -0.044435 -0.002376 0.387608 0.471740 -0.024092 0.003384 5 H -0.049691 0.002274 0.397057 -0.024092 0.474449 0.000552 6 C 0.438564 -0.042387 -0.112846 0.003384 0.000552 5.373462 7 H -0.049713 0.002275 0.000553 -0.000042 0.001855 0.397066 8 H -0.044435 -0.002376 0.003383 -0.000062 -0.000042 0.387622 9 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010553 10 C -0.055933 0.000216 -0.018437 0.000187 0.000460 0.093161 11 H -0.006402 0.000400 0.000461 -0.000011 -0.000005 -0.021045 12 C -0.052800 0.000011 -0.055962 0.001088 -0.006397 -0.055929 13 H 0.000011 0.000004 0.000217 -0.000016 0.000399 0.000217 14 C -0.055977 0.000218 0.093349 -0.010592 -0.021046 -0.018437 15 H -0.006402 0.000400 -0.021066 -0.000565 0.000962 0.000461 16 H 0.001088 -0.000016 -0.010582 -0.000295 -0.000565 0.000187 7 8 9 10 11 12 1 C -0.049713 -0.044435 0.001085 -0.055933 -0.006402 -0.052800 2 H 0.002275 -0.002376 -0.000016 0.000216 0.000400 0.000011 3 C 0.000553 0.003383 0.000187 -0.018437 0.000461 -0.055962 4 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001088 5 H 0.001855 -0.000042 -0.000011 0.000460 -0.000005 -0.006397 6 C 0.397066 0.387622 -0.010553 0.093161 -0.021045 -0.055929 7 H 0.474465 -0.024096 -0.000564 -0.021043 0.000961 -0.006401 8 H -0.024096 0.471714 -0.000294 -0.010559 -0.000564 0.001086 9 H -0.000564 -0.000294 0.471706 0.387627 -0.024092 -0.044441 10 C -0.021043 -0.010559 0.387627 5.373483 0.397077 0.438554 11 H 0.000961 -0.000564 -0.024092 0.397077 0.474457 -0.049718 12 C -0.006401 0.001086 -0.044441 0.438554 -0.049718 5.303898 13 H 0.000399 -0.000016 -0.002375 -0.042370 0.002274 0.407673 14 C 0.000461 0.000187 0.003384 -0.112870 0.000551 0.438397 15 H -0.000005 -0.000011 -0.000042 0.000553 0.001856 -0.049705 16 H -0.000011 0.000000 -0.000062 0.003384 -0.000042 -0.044430 13 14 15 16 1 C 0.000011 -0.055977 -0.006402 0.001088 2 H 0.000004 0.000218 0.000400 -0.000016 3 C 0.000217 0.093349 -0.021066 -0.010582 4 H -0.000016 -0.010592 -0.000565 -0.000295 5 H 0.000399 -0.021046 0.000962 -0.000565 6 C 0.000217 -0.018437 0.000461 0.000187 7 H 0.000399 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002375 0.003384 -0.000042 -0.000062 10 C -0.042370 -0.112870 0.000553 0.003384 11 H 0.002274 0.000551 0.001856 -0.000042 12 C 0.407673 0.438397 -0.049705 -0.044430 13 H 0.468733 -0.042364 0.002273 -0.002374 14 C -0.042364 5.373577 0.397070 0.387617 15 H 0.002273 0.397070 0.474455 -0.024087 16 H -0.002374 0.387617 -0.024087 0.471708 Mulliken atomic charges: 1 1 C -0.224926 2 H 0.207291 3 C -0.433522 4 H 0.218478 5 H 0.223841 6 C -0.433479 7 H 0.223839 8 H 0.218463 9 H 0.218462 10 C -0.433491 11 H 0.223842 12 C -0.224922 13 H 0.207316 14 C -0.433526 15 H 0.223853 16 H 0.218481 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017635 2 H 0.000000 3 C 0.008798 4 H 0.000000 5 H 0.000000 6 C 0.008823 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008813 11 H 0.000000 12 C -0.017607 13 H 0.000000 14 C 0.008808 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.7707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0003 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3818 YY= -35.6384 ZZ= -36.8777 XY= 0.0026 XZ= -2.0234 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4158 YY= 3.3276 ZZ= 2.0883 XY= 0.0026 XZ= -2.0234 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0054 YYY= -0.0001 ZZZ= 0.0002 XYY= -0.0011 XXY= -0.0025 XXZ= 0.0018 XZZ= 0.0001 YZZ= 0.0007 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4469 YYYY= -308.2178 ZZZZ= -86.5127 XXXY= 0.0172 XXXZ= -13.2158 YYYX= 0.0035 YYYZ= 0.0030 ZZZX= -2.6542 ZZZY= 0.0015 XXYY= -111.4512 XXZZ= -73.4344 YYZZ= -68.8394 XXYZ= 0.0021 YYXZ= -4.0181 ZZXY= 0.0020 N-N= 2.317748039577D+02 E-N=-1.001889575096D+03 KE= 2.312260327359D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,4,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,6,B8,1,A7,3,D6,0 C,6,B9,1,A8,3,D7,0 H,10,B10,6,A9,1,D8,0 C,10,B11,6,A10,1,D9,0 H,12,B12,10,A11,6,D10,0 C,12,B13,10,A12,6,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07587209 B2=1.38947158 B3=1.07598485 B4=1.07429378 B5=1.38941445 B6=1.0742715 B7=1.07595804 B8=2.45668866 B9=2.01971696 B10=1.07428708 B11=1.38941315 B12=1.07586579 B13=1.3894711 B14=1.07429353 B15=1.07595672 A1=118.18930596 A2=119.01485711 A3=118.86980571 A4=120.49319956 A5=118.86584536 A6=119.01829009 A7=127.3287793 A8=101.84927796 A9=96.45389523 A10=101.84752791 A11=118.19495136 A12=120.48546994 A13=118.86455089 A14=119.01668518 D1=-18.11385749 D2=-164.49573301 D3=-177.76426986 D4=-35.83264861 D5=177.78322249 D6=67.31982123 D7=68.45743953 D8=66.35712396 D9=-54.98278982 D10=-91.20601069 D11=68.46580996 D12=35.82196469 D13=-177.79436377 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|11-Feb-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Chair_TS_Guess_opt1_mr308| |0,1|C,-0.0010059147,0.2005024564,0.0175483826|H,-0.0041961598,0.32318 24859,1.0863983214|C,1.2105096834,-0.0643661944,-0.6091140703|H,2.1262 625686,0.1475491337,-0.0854424688|H,1.281540882,0.0588677119,-1.673949 7876|C,-1.2017040102,-0.1041858061,-0.611706471|H,-1.2742753658,0.0163 661683,-1.6767228459|H,-2.1251091281,0.0776217362,-0.0902137094|H,-2.0 839166052,-2.3360244557,-1.1369838833|C,-1.168205435,-2.1236241253,-0. 6135285474|H,-1.2389635615,-2.2465291501,0.4513565976|C,0.0432859513,- 2.3882593475,-1.2402068725|H,0.0465346892,-2.5111519574,-2.3090258723| C,1.2439075474,-2.0834487162,-0.6107402766|H,1.3162971817,-2.203985213 5,0.4543124333|H,2.1673944966,-2.2652072898,-1.1321024659||Version=IA3 2W-G03RevE.01|State=1-A|HF=-231.6193222|RMSD=6.915e-009|RMSF=5.082e-00 5|Thermal=0.|Dipole=0.0001202,-0.00021,-0.0000439|PG=C01 [X(C6H10)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 15:58:47 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------------- Chair_TS_Guess_opt1_mr308 ------------------------- Redundant internal coordinates taken from checkpoint file: H:\Module 3\Chair_TS_Guess_opt1_mr308.chk Charge = 0 Multiplicity = 1 C,0,-0.0010059147,0.2005024564,0.0175483826 H,0,-0.0041961598,0.3231824859,1.0863983214 C,0,1.2105096834,-0.0643661944,-0.6091140703 H,0,2.1262625686,0.1475491337,-0.0854424688 H,0,1.281540882,0.0588677119,-1.6739497876 C,0,-1.2017040102,-0.1041858061,-0.611706471 H,0,-1.2742753658,0.0163661683,-1.6767228459 H,0,-2.1251091281,0.0776217362,-0.0902137094 H,0,-2.0839166052,-2.3360244557,-1.1369838833 C,0,-1.168205435,-2.1236241253,-0.6135285474 H,0,-1.2389635615,-2.2465291501,0.4513565976 C,0,0.0432859513,-2.3882593475,-1.2402068725 H,0,0.0465346892,-2.5111519574,-2.3090258723 C,0,1.2439075474,-2.0834487162,-0.6107402766 H,0,1.3162971817,-2.2039852135,0.4543124333 H,0,2.1673944966,-2.2652072898,-1.1321024659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3895 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6762 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.7765 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.8785 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.676 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.7763 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.676 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.0194 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.3917 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.4562 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.456 calculate D2E/DX2 analytically ! ! R16 R(5,12) 2.7767 calculate D2E/DX2 analytically ! ! R17 R(5,14) 2.3919 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.4567 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.0197 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.3919 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.6762 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.3919 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.7765 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.4566 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(10,11) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.3894 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3895 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1893 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1888 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4932 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0149 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8698 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.7997 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8658 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0183 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8012 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8041 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0165 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8639 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.195 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.4855 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1972 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8646 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0167 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8034 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.1139 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4957 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.7643 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 35.8539 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 164.5168 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 18.1327 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -35.8326 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 177.7832 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 18.1238 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 177.7956 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 164.5074 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -35.8208 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 35.822 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) -177.7944 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -164.5067 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -18.123 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 -0.001006 0.200502 0.017548 2 1 0 -0.004196 0.323182 1.086398 3 6 0 1.210510 -0.064366 -0.609114 4 1 0 2.126263 0.147549 -0.085442 5 1 0 1.281541 0.058868 -1.673950 6 6 0 -1.201704 -0.104186 -0.611706 7 1 0 -1.274275 0.016366 -1.676723 8 1 0 -2.125109 0.077622 -0.090214 9 1 0 -2.083917 -2.336024 -1.136984 10 6 0 -1.168205 -2.123624 -0.613529 11 1 0 -1.238964 -2.246529 0.451357 12 6 0 0.043286 -2.388259 -1.240207 13 1 0 0.046535 -2.511152 -2.309026 14 6 0 1.243908 -2.083449 -0.610740 15 1 0 1.316297 -2.203985 0.454312 16 1 0 2.167394 -2.265207 -1.132102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075872 0.000000 3 C 1.389472 2.121430 0.000000 4 H 2.130418 2.437809 1.075985 0.000000 5 H 2.127476 3.056551 1.074294 1.801326 0.000000 6 C 1.389414 2.121374 2.412544 3.378711 2.705818 7 H 2.127364 3.056481 2.705635 3.756733 2.556171 8 H 2.130382 2.437824 3.378723 4.251949 3.756839 9 H 3.479286 4.042282 4.036375 4.999949 4.165351 10 C 2.676224 3.198677 3.146244 4.036164 3.448046 11 H 2.776453 2.920847 3.447659 4.164674 4.023024 12 C 2.878471 3.573131 2.676036 3.478879 2.776660 13 H 3.573273 4.423226 3.198640 4.042064 2.921226 14 C 2.676002 3.198424 2.019359 2.455980 2.391934 15 H 2.776258 2.920584 2.391660 2.545013 3.106640 16 H 3.478992 4.041944 2.456185 2.630320 2.545518 6 7 8 9 10 6 C 0.000000 7 H 1.074272 0.000000 8 H 1.075958 1.801300 0.000000 9 H 2.456689 2.545698 2.631181 0.000000 10 C 2.019717 2.391901 2.456625 1.075940 0.000000 11 H 2.391888 3.106552 2.545630 1.801327 1.074287 12 C 2.676192 2.776461 3.479223 2.130346 1.389413 13 H 3.198825 2.921078 4.042390 2.437863 2.121434 14 C 3.146188 3.447722 4.036266 3.378630 2.412449 15 H 3.447591 4.022728 4.164795 3.756476 2.705457 16 H 4.036292 4.165007 4.999997 4.251904 3.378638 11 12 13 14 15 11 H 0.000000 12 C 2.127355 0.000000 13 H 3.056508 1.075866 0.000000 14 C 2.705419 1.389471 2.121510 0.000000 15 H 2.555617 2.127419 3.056581 1.074294 0.000000 16 H 3.756457 2.130414 2.437967 1.075957 1.801340 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 1.412191 -0.000427 -0.277704 2 1 0 1.803560 -0.000512 -1.279867 3 6 0 0.976853 1.205968 0.256827 4 1 0 1.300691 2.125590 -0.198330 5 1 0 0.823166 1.277891 1.317635 6 6 0 0.976283 -1.206575 0.256770 7 1 0 0.822254 -1.278280 1.317521 8 1 0 1.299877 -2.126359 -0.198170 9 1 0 -1.301302 -2.125529 0.198032 10 6 0 -0.977050 -1.205941 -0.256792 11 1 0 -0.823037 -1.277585 -1.317565 12 6 0 -1.412167 0.000434 0.277813 13 1 0 -1.803733 0.000574 1.279892 14 6 0 -0.976084 1.206508 -0.256834 15 1 0 -0.822029 1.278031 -1.317616 16 1 0 -1.299600 2.126374 0.197992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900388 4.0360425 2.4724456 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7748039577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Module 3\Chair_TS_Guess_opt1_mr308.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322183 A.U. after 1 cycles Convg = 0.4471D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.95D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10056 -1.03214 -0.95531 -0.87196 Alpha occ. eigenvalues -- -0.76465 -0.74768 -0.65469 -0.63078 -0.60682 Alpha occ. eigenvalues -- -0.57214 -0.52888 -0.50792 -0.50758 -0.50294 Alpha occ. eigenvalues -- -0.47901 -0.33732 -0.28090 Alpha virt. eigenvalues -- 0.14399 0.20705 0.28004 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32780 0.33095 0.34113 0.37759 0.38015 Alpha virt. eigenvalues -- 0.38451 0.38822 0.41865 0.53024 0.53975 Alpha virt. eigenvalues -- 0.57306 0.57341 0.87996 0.88848 0.89373 Alpha virt. eigenvalues -- 0.93616 0.97944 0.98259 1.06957 1.07131 Alpha virt. eigenvalues -- 1.07484 1.09161 1.12122 1.14714 1.20025 Alpha virt. eigenvalues -- 1.26126 1.28929 1.29565 1.31543 1.33178 Alpha virt. eigenvalues -- 1.34286 1.38375 1.40633 1.41960 1.43379 Alpha virt. eigenvalues -- 1.45986 1.48854 1.61255 1.62741 1.67665 Alpha virt. eigenvalues -- 1.77707 1.95888 2.00092 2.28231 2.30862 Alpha virt. eigenvalues -- 2.75452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303875 0.407677 0.438414 -0.044435 -0.049691 0.438564 2 H 0.407677 0.468790 -0.042383 -0.002376 0.002274 -0.042387 3 C 0.438414 -0.042383 5.373569 0.387608 0.397057 -0.112846 4 H -0.044435 -0.002376 0.387608 0.471740 -0.024092 0.003384 5 H -0.049691 0.002274 0.397057 -0.024092 0.474449 0.000552 6 C 0.438564 -0.042387 -0.112846 0.003384 0.000552 5.373462 7 H -0.049713 0.002275 0.000553 -0.000042 0.001855 0.397066 8 H -0.044435 -0.002376 0.003383 -0.000062 -0.000042 0.387622 9 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010553 10 C -0.055933 0.000216 -0.018437 0.000187 0.000460 0.093161 11 H -0.006402 0.000400 0.000461 -0.000011 -0.000005 -0.021045 12 C -0.052800 0.000011 -0.055962 0.001088 -0.006397 -0.055929 13 H 0.000011 0.000004 0.000217 -0.000016 0.000399 0.000217 14 C -0.055977 0.000218 0.093349 -0.010592 -0.021046 -0.018437 15 H -0.006402 0.000400 -0.021066 -0.000565 0.000962 0.000461 16 H 0.001088 -0.000016 -0.010582 -0.000295 -0.000565 0.000187 7 8 9 10 11 12 1 C -0.049713 -0.044435 0.001085 -0.055933 -0.006402 -0.052800 2 H 0.002275 -0.002376 -0.000016 0.000216 0.000400 0.000011 3 C 0.000553 0.003383 0.000187 -0.018437 0.000461 -0.055962 4 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001088 5 H 0.001855 -0.000042 -0.000011 0.000460 -0.000005 -0.006397 6 C 0.397066 0.387622 -0.010553 0.093161 -0.021045 -0.055929 7 H 0.474465 -0.024096 -0.000564 -0.021043 0.000961 -0.006401 8 H -0.024096 0.471714 -0.000294 -0.010559 -0.000564 0.001086 9 H -0.000564 -0.000294 0.471706 0.387627 -0.024092 -0.044441 10 C -0.021043 -0.010559 0.387627 5.373483 0.397077 0.438554 11 H 0.000961 -0.000564 -0.024092 0.397077 0.474457 -0.049718 12 C -0.006401 0.001086 -0.044441 0.438554 -0.049718 5.303898 13 H 0.000399 -0.000016 -0.002375 -0.042370 0.002274 0.407673 14 C 0.000461 0.000187 0.003384 -0.112870 0.000551 0.438397 15 H -0.000005 -0.000011 -0.000042 0.000553 0.001856 -0.049705 16 H -0.000011 0.000000 -0.000062 0.003384 -0.000042 -0.044430 13 14 15 16 1 C 0.000011 -0.055977 -0.006402 0.001088 2 H 0.000004 0.000218 0.000400 -0.000016 3 C 0.000217 0.093349 -0.021066 -0.010582 4 H -0.000016 -0.010592 -0.000565 -0.000295 5 H 0.000399 -0.021046 0.000962 -0.000565 6 C 0.000217 -0.018437 0.000461 0.000187 7 H 0.000399 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002375 0.003384 -0.000042 -0.000062 10 C -0.042370 -0.112870 0.000553 0.003384 11 H 0.002274 0.000551 0.001856 -0.000042 12 C 0.407673 0.438397 -0.049705 -0.044430 13 H 0.468733 -0.042364 0.002273 -0.002374 14 C -0.042364 5.373577 0.397070 0.387617 15 H 0.002273 0.397070 0.474455 -0.024087 16 H -0.002374 0.387617 -0.024087 0.471708 Mulliken atomic charges: 1 1 C -0.224926 2 H 0.207291 3 C -0.433522 4 H 0.218478 5 H 0.223841 6 C -0.433478 7 H 0.223839 8 H 0.218463 9 H 0.218462 10 C -0.433491 11 H 0.223842 12 C -0.224923 13 H 0.207316 14 C -0.433526 15 H 0.223853 16 H 0.218481 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017635 2 H 0.000000 3 C 0.008798 4 H 0.000000 5 H 0.000000 6 C 0.008824 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008813 11 H 0.000000 12 C -0.017607 13 H 0.000000 14 C 0.008808 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212901 2 H 0.027481 3 C 0.084373 4 H 0.018107 5 H -0.009777 6 C 0.084350 7 H -0.009770 8 H 0.018149 9 H 0.018162 10 C 0.084256 11 H -0.009762 12 C -0.212830 13 H 0.027507 14 C 0.084289 15 H -0.009768 16 H 0.018135 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185420 2 H 0.000000 3 C 0.092703 4 H 0.000000 5 H 0.000000 6 C 0.092729 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092655 11 H 0.000000 12 C -0.185323 13 H 0.000000 14 C 0.092656 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0003 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3818 YY= -35.6384 ZZ= -36.8777 XY= 0.0026 XZ= -2.0234 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4158 YY= 3.3276 ZZ= 2.0883 XY= 0.0026 XZ= -2.0234 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0054 YYY= -0.0001 ZZZ= 0.0002 XYY= -0.0011 XXY= -0.0025 XXZ= 0.0018 XZZ= 0.0001 YZZ= 0.0007 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4469 YYYY= -308.2178 ZZZZ= -86.5127 XXXY= 0.0172 XXXZ= -13.2158 YYYX= 0.0035 YYYZ= 0.0030 ZZZX= -2.6542 ZZZY= 0.0015 XXYY= -111.4512 XXZZ= -73.4344 YYZZ= -68.8394 XXYZ= 0.0021 YYXZ= -4.0181 ZZXY= 0.0020 N-N= 2.317748039577D+02 E-N=-1.001889575305D+03 KE= 2.312260328152D+02 Exact polarizability: 64.158 0.003 70.928 -5.816 0.002 49.769 Approx polarizability: 63.881 0.002 69.172 -7.409 0.002 45.886 Full mass-weighted force constant matrix: Low frequencies --- -818.0096 -4.5639 -0.0011 -0.0011 -0.0008 4.2098 Low frequencies --- 10.3140 209.8460 396.5434 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0748592 2.5592261 0.4535566 Diagonal vibrational hyperpolarizability: -0.0245635 0.0498765 0.0066562 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 -- -818.0096 209.8460 396.5434 Red. masses -- 9.8928 2.2184 6.7696 Frc consts -- 3.9002 0.0576 0.6272 IR Inten -- 5.9135 1.5796 0.0000 Raman Activ -- 0.0002 0.0000 16.8390 Depolar (P) -- 0.2692 0.6980 0.3881 Depolar (U) -- 0.4242 0.8221 0.5592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.24 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 10 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 11 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.24 0.01 -0.02 4 5 6 A A A Frequencies -- 419.4135 422.2013 497.1663 Red. masses -- 4.3764 1.9979 1.8036 Frc consts -- 0.4536 0.2098 0.2627 IR Inten -- 0.0001 6.3486 0.0000 Raman Activ -- 17.1803 0.0002 3.8719 Depolar (P) -- 0.7500 0.7007 0.5408 Depolar (U) -- 0.8571 0.8240 0.7020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 5 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 9 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 10 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.2532 575.1776 876.2425 Red. masses -- 1.5771 2.6370 1.6033 Frc consts -- 0.2593 0.5140 0.7253 IR Inten -- 1.3009 0.0000 172.4242 Raman Activ -- 0.0000 36.3247 0.0209 Depolar (P) -- 0.6780 0.7496 0.7237 Depolar (U) -- 0.8081 0.8569 0.8397 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 2 1 0.36 0.00 0.06 0.58 0.00 0.13 0.31 0.00 0.17 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.34 -0.03 0.10 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.13 -0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.35 0.03 0.11 9 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.38 -0.03 0.12 10 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 11 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.04 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.35 0.00 0.19 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.38 0.03 0.12 10 11 12 A A A Frequencies -- 876.7452 905.3808 909.7357 Red. masses -- 1.3919 1.1819 1.1451 Frc consts -- 0.6304 0.5708 0.5584 IR Inten -- 0.3729 30.2591 0.0055 Raman Activ -- 9.7074 0.0002 0.7430 Depolar (P) -- 0.7217 0.6201 0.7500 Depolar (U) -- 0.8384 0.7655 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 -0.43 0.00 -0.17 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 -0.32 -0.02 -0.16 -0.42 0.02 -0.16 0.21 0.11 0.26 5 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.28 -0.20 0.07 8 1 -0.32 0.02 -0.16 0.42 0.02 0.16 -0.21 0.11 -0.26 9 1 0.29 0.02 0.15 -0.42 0.02 -0.17 -0.20 -0.11 -0.25 10 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 11 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.19 0.07 12 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.40 0.00 0.15 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 -0.13 0.06 -0.04 0.17 0.03 0.05 -0.29 0.20 -0.07 16 1 0.29 -0.02 0.15 0.42 0.02 0.17 0.20 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.2625 1086.7639 1096.9678 Red. masses -- 1.2976 1.9494 1.2745 Frc consts -- 0.7942 1.3565 0.9036 IR Inten -- 3.4307 0.0001 38.1175 Raman Activ -- 0.0000 36.7435 0.0001 Depolar (P) -- 0.6283 0.1280 0.0878 Depolar (U) -- 0.7717 0.2269 0.1615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.01 0.04 0.00 0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 4 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 5 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 -0.24 0.29 -0.10 -0.03 -0.09 -0.01 -0.25 0.08 -0.05 8 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 9 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 10 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 11 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.23 0.29 -0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4140 1135.0464 1137.6562 Red. masses -- 1.0522 1.7021 1.0263 Frc consts -- 0.7603 1.2920 0.7826 IR Inten -- 0.0000 4.3814 2.7847 Raman Activ -- 3.5773 0.0000 0.0000 Depolar (P) -- 0.7500 0.1742 0.6507 Depolar (U) -- 0.8571 0.2967 0.7884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 4 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 5 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.05 9 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.05 10 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 11 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.05 19 20 21 A A A Frequencies -- 1164.9402 1222.3303 1247.7062 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0052 1.0308 1.1309 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 21.0617 12.7617 7.6868 Depolar (P) -- 0.6668 0.0880 0.7500 Depolar (U) -- 0.8001 0.1617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 3 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 4 1 0.40 -0.20 0.00 -0.03 0.02 0.01 -0.34 0.07 -0.09 5 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 8 1 0.40 0.20 0.00 -0.03 -0.02 0.01 0.34 0.06 0.09 9 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 0.34 -0.06 0.09 10 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 11 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 16 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.5247 1367.5460 1391.3791 Red. masses -- 1.3418 1.4600 1.8707 Frc consts -- 1.2701 1.6087 2.1338 IR Inten -- 6.2253 2.9490 0.0000 Raman Activ -- 0.0002 0.0000 23.9212 Depolar (P) -- 0.7303 0.5370 0.2116 Depolar (U) -- 0.8442 0.6987 0.3493 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 10 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 11 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 12 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 0.08 0.07 -0.20 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.5702 1414.2440 1574.9784 Red. masses -- 1.3669 1.9618 1.4013 Frc consts -- 1.6047 2.3119 2.0480 IR Inten -- 0.0001 1.1625 4.8780 Raman Activ -- 26.1148 0.0022 0.0000 Depolar (P) -- 0.7500 0.7422 0.4636 Depolar (U) -- 0.8571 0.8521 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 10 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 11 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.8427 1677.5925 1679.4065 Red. masses -- 1.2453 1.4301 1.2226 Frc consts -- 1.8920 2.3713 2.0316 IR Inten -- 0.0000 0.2029 11.5569 Raman Activ -- 18.2703 0.0003 0.0010 Depolar (P) -- 0.7500 0.7405 0.7464 Depolar (U) -- 0.8571 0.8509 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 4 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 5 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.04 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 9 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 10 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 11 1 -0.08 -0.26 0.01 -0.11 -0.34 0.03 0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.01 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6563 1731.5299 3299.2512 Red. masses -- 1.2181 2.5072 1.0603 Frc consts -- 2.0271 4.4289 6.8001 IR Inten -- 0.0006 0.0000 18.5317 Raman Activ -- 18.7514 3.2754 1.7837 Depolar (P) -- 0.7471 0.7500 0.7407 Depolar (U) -- 0.8553 0.8571 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 3 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.01 0.04 0.01 4 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.13 -0.38 0.20 5 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.32 6 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.02 0.01 7 1 -0.07 0.33 0.05 -0.04 0.32 0.06 0.03 0.01 -0.19 8 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.09 0.26 0.13 9 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.09 -0.25 0.13 10 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.02 0.01 11 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.03 -0.01 -0.19 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.25 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 15 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.31 16 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 -0.13 0.37 0.19 34 35 36 A A A Frequencies -- 3299.7242 3304.0387 3306.0529 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7928 6.8397 6.8074 IR Inten -- 0.6989 0.0638 41.8861 Raman Activ -- 46.5275 147.8248 0.1869 Depolar (P) -- 0.7500 0.2698 0.3506 Depolar (U) -- 0.8571 0.4250 0.5192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.02 0.00 0.05 -0.14 0.00 0.36 0.01 0.00 -0.02 3 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 -0.09 -0.26 0.13 0.10 0.30 -0.15 0.10 0.29 -0.15 5 1 0.04 -0.01 -0.27 -0.04 0.01 0.24 -0.05 0.01 0.33 6 6 0.00 0.04 -0.02 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.06 -0.02 0.37 -0.04 -0.01 0.22 0.06 0.02 -0.34 8 1 0.13 -0.38 -0.20 0.10 -0.28 -0.14 -0.11 0.32 0.17 9 1 0.13 0.37 -0.20 -0.10 -0.28 0.15 0.11 0.32 -0.17 10 6 0.00 -0.04 -0.02 0.00 0.03 0.01 0.00 -0.03 -0.02 11 1 -0.06 0.02 0.36 0.04 -0.01 -0.22 -0.06 0.02 0.35 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 -0.02 0.00 0.05 0.14 0.00 -0.36 -0.01 0.00 0.01 14 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.04 0.01 -0.27 0.05 0.01 -0.25 0.05 0.01 -0.33 16 1 -0.08 0.25 0.13 -0.11 0.31 0.16 -0.10 0.30 0.16 37 38 39 A A A Frequencies -- 3316.6842 3319.2677 3372.3484 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0499 7.0338 7.4687 IR Inten -- 26.4494 0.0024 6.4169 Raman Activ -- 0.0301 320.3205 0.0357 Depolar (P) -- 0.1132 0.1415 0.6538 Depolar (U) -- 0.2034 0.2479 0.7907 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.14 5 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.37 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.35 8 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 9 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 0.06 -0.03 -0.35 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3377.9786 3378.3146 3382.8284 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4933 7.4884 7.4990 IR Inten -- 0.0062 0.0153 43.1632 Raman Activ -- 125.3461 93.8561 0.0440 Depolar (P) -- 0.6393 0.7485 0.6965 Depolar (U) -- 0.7800 0.8561 0.8211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 4 1 0.10 0.31 -0.15 -0.09 -0.25 0.12 -0.09 -0.26 0.13 5 1 0.06 -0.03 -0.38 -0.05 0.02 0.34 -0.05 0.03 0.35 6 6 -0.01 0.02 0.04 -0.01 0.02 0.05 0.01 -0.02 -0.04 7 1 0.05 0.03 -0.32 0.06 0.03 -0.40 -0.06 -0.03 0.37 8 1 0.09 -0.26 -0.13 0.10 -0.30 -0.14 -0.09 0.27 0.13 9 1 -0.11 -0.31 0.15 0.08 0.25 -0.12 -0.09 -0.28 0.13 10 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 11 1 -0.06 0.03 0.38 0.05 -0.02 -0.33 -0.06 0.03 0.37 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 -0.01 0.00 0.02 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.03 0.01 -0.02 -0.05 0.01 -0.02 -0.04 15 1 -0.05 -0.02 0.30 -0.06 -0.03 0.41 -0.06 -0.03 0.36 16 1 -0.08 0.25 0.12 -0.11 0.31 0.15 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.18649 447.15615 729.94172 X 0.99990 0.00020 -0.01381 Y -0.00020 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19370 0.11866 Rotational constants (GHZ): 4.59004 4.03604 2.47245 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.4 (Joules/Mol) 95.77209 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.92 570.54 603.44 607.45 715.31 (Kelvin) 760.04 827.55 1260.72 1261.44 1302.64 1308.91 1466.49 1563.61 1578.29 1593.32 1633.08 1636.83 1676.09 1758.66 1795.17 1823.68 1967.59 2001.88 2030.93 2034.78 2266.04 2310.45 2413.68 2416.29 2418.09 2491.28 4746.88 4747.56 4753.77 4756.67 4771.96 4775.68 4852.05 4860.15 4860.64 4867.13 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.844 73.255 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.883 7.772 Vibration 1 0.642 1.826 2.045 Vibration 2 0.763 1.478 0.975 Vibration 3 0.782 1.428 0.894 Vibration 4 0.785 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.187 0.591 Vibration 7 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.811838D-57 -57.090531 -131.455805 Total V=0 0.129068D+14 13.110818 30.188775 Vib (Bot) 0.216597D-69 -69.664347 -160.408088 Vib (Bot) 1 0.946544D+00 -0.023859 -0.054938 Vib (Bot) 2 0.450609D+00 -0.346200 -0.797155 Vib (Bot) 3 0.418842D+00 -0.377950 -0.870261 Vib (Bot) 4 0.415190D+00 -0.381754 -0.879020 Vib (Bot) 5 0.331410D+00 -0.479634 -1.104398 Vib (Bot) 6 0.303243D+00 -0.518209 -1.193221 Vib (Bot) 7 0.266209D+00 -0.574777 -1.323473 Vib (V=0) 0.344351D+01 0.537002 1.236492 Vib (V=0) 1 0.157049D+01 0.196035 0.451387 Vib (V=0) 2 0.117309D+01 0.069331 0.159640 Vib (V=0) 3 0.115225D+01 0.061546 0.141716 Vib (V=0) 4 0.114991D+01 0.060664 0.139683 Vib (V=0) 5 0.109986D+01 0.041338 0.095183 Vib (V=0) 6 0.108477D+01 0.035338 0.081368 Vib (V=0) 7 0.106645D+01 0.027941 0.064337 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128239D+06 5.108019 11.761649 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028993 0.000005469 -0.000061108 2 1 0.000002159 0.000016853 -0.000019359 3 6 -0.000092374 0.000021851 0.000017153 4 1 -0.000012276 0.000030911 0.000033862 5 1 -0.000021951 -0.000012745 0.000026854 6 6 0.000144220 0.000113542 0.000000481 7 1 0.000012188 -0.000006972 0.000012402 8 1 -0.000005775 -0.000002637 0.000049690 9 1 -0.000021952 0.000006888 -0.000051536 10 6 0.000159175 -0.000099964 -0.000004013 11 1 0.000009130 0.000007030 -0.000026722 12 6 -0.000025305 -0.000028435 0.000097346 13 1 0.000005370 -0.000011053 0.000019471 14 6 -0.000119528 -0.000015563 -0.000019311 15 1 -0.000012737 -0.000009159 -0.000031690 16 1 0.000008648 -0.000016015 -0.000043521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159175 RMS 0.000050817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000144613 RMS 0.000040187 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 --- -0.04731 0.00865 0.01066 0.01344 0.01374 Eigenvalues --- 0.01666 0.02138 0.02440 0.02622 0.03175 Eigenvalues --- 0.03312 0.03571 0.04086 0.04279 0.04645 Eigenvalues --- 0.04721 0.08260 0.09005 0.11805 0.12430 Eigenvalues --- 0.12503 0.12600 0.13005 0.13477 0.15928 Eigenvalues --- 0.16002 0.18257 0.19582 0.31846 0.35358 Eigenvalues --- 0.35761 0.36295 0.36314 0.37515 0.38636 Eigenvalues --- 0.38984 0.39275 0.39692 0.40185 0.48154 Eigenvalues --- 0.48784 0.512491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.13967 0.13963 -0.13736 0.05197 R6 R7 R8 R9 R10 1 -0.00003 0.13732 -0.05197 -0.01564 -0.01130 R11 R12 R13 R14 R15 1 0.13728 0.37806 0.09504 0.19655 0.19647 R16 R17 R18 R19 R20 1 -0.05200 0.09512 0.01128 0.01565 -0.19669 R21 R22 R23 R24 R25 1 -0.37802 -0.09493 -0.13730 -0.09495 0.05203 R26 R27 R28 R29 R30 1 -0.19665 0.01565 0.01128 0.13963 0.00000 R31 R32 R33 A1 A2 1 -0.13967 -0.01129 -0.01565 0.02057 -0.02056 A3 A4 A5 A6 A7 1 -0.00002 0.06354 0.06785 0.01760 -0.06783 A8 A9 A10 A11 A12 1 -0.06350 -0.01761 -0.01763 -0.06350 -0.06783 A13 A14 A15 A16 A17 1 -0.02056 -0.00002 0.02056 0.06785 0.06353 A18 D1 D2 D3 D4 1 0.01761 0.16217 -0.11633 0.16631 -0.11220 D5 D6 D7 D8 D9 1 -0.11621 0.16222 -0.11217 0.16626 0.16220 D10 D11 D12 D13 D14 1 0.16626 -0.11625 -0.11219 -0.11217 0.16633 D15 D16 1 -0.11629 0.16222 Angle between quadratic step and forces= 71.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047665 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R2 2.62572 -0.00012 0.00000 -0.00038 -0.00038 2.62534 R3 2.62561 -0.00014 0.00000 -0.00028 -0.00028 2.62534 R4 5.05733 0.00000 0.00000 0.00101 0.00101 5.05834 R5 5.24674 -0.00002 0.00000 0.00079 0.00079 5.24753 R6 5.43952 0.00004 0.00000 0.00102 0.00102 5.44054 R7 5.05691 -0.00001 0.00000 0.00143 0.00143 5.05834 R8 5.24637 -0.00001 0.00000 0.00116 0.00116 5.24753 R9 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R10 2.03012 -0.00002 0.00000 -0.00010 -0.00010 2.03002 R11 5.05698 -0.00001 0.00000 0.00137 0.00137 5.05834 R12 3.81604 0.00003 0.00000 0.00203 0.00203 3.81806 R13 4.51958 -0.00001 0.00000 0.00112 0.00112 4.52070 R14 4.64152 0.00004 0.00000 0.00179 0.00179 4.64331 R15 4.64113 0.00004 0.00000 0.00218 0.00218 4.64331 R16 5.24713 -0.00002 0.00000 0.00040 0.00040 5.24753 R17 4.52010 -0.00001 0.00000 0.00060 0.00060 4.52070 R18 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R19 2.03327 0.00001 0.00000 0.00006 0.00006 2.03333 R20 4.64247 0.00003 0.00000 0.00084 0.00084 4.64331 R21 3.81671 0.00006 0.00000 0.00135 0.00135 3.81806 R22 4.52001 0.00000 0.00000 0.00069 0.00069 4.52070 R23 5.05727 -0.00001 0.00000 0.00107 0.00107 5.05834 R24 4.52004 0.00000 0.00000 0.00066 0.00066 4.52070 R25 5.24675 -0.00002 0.00000 0.00078 0.00078 5.24753 R26 4.64235 0.00003 0.00000 0.00096 0.00096 4.64331 R27 2.03323 0.00002 0.00000 0.00010 0.00010 2.03333 R28 2.03011 -0.00002 0.00000 -0.00009 -0.00009 2.03002 R29 2.62561 -0.00014 0.00000 -0.00027 -0.00027 2.62534 R30 2.03309 -0.00002 0.00000 -0.00003 -0.00003 2.03306 R31 2.62572 -0.00013 0.00000 -0.00038 -0.00038 2.62534 R32 2.03012 -0.00003 0.00000 -0.00010 -0.00010 2.03002 R33 2.03326 0.00001 0.00000 0.00007 0.00007 2.03333 A1 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A2 2.06278 0.00001 0.00000 0.00004 0.00004 2.06283 A3 2.10300 -0.00002 0.00000 0.00014 0.00014 2.10314 A4 2.07720 -0.00004 0.00000 -0.00013 -0.00013 2.07708 A5 2.07467 -0.00001 0.00000 0.00008 0.00008 2.07474 A6 1.98618 0.00003 0.00000 0.00033 0.00033 1.98651 A7 2.07460 0.00001 0.00000 0.00014 0.00014 2.07474 A8 2.07726 -0.00003 0.00000 -0.00019 -0.00019 2.07707 A9 1.98621 0.00003 0.00000 0.00031 0.00031 1.98651 A10 1.98626 0.00002 0.00000 0.00026 0.00026 1.98651 A11 2.07723 -0.00002 0.00000 -0.00015 -0.00015 2.07707 A12 2.07457 0.00001 0.00000 0.00018 0.00018 2.07474 A13 2.06289 0.00001 0.00000 -0.00006 -0.00006 2.06283 A14 2.10287 -0.00001 0.00000 0.00027 0.00027 2.10314 A15 2.06293 -0.00001 0.00000 -0.00010 -0.00010 2.06283 A16 2.07458 -0.00001 0.00000 0.00017 0.00017 2.07474 A17 2.07723 -0.00003 0.00000 -0.00016 -0.00016 2.07708 A18 1.98624 0.00003 0.00000 0.00027 0.00027 1.98651 D1 -0.31615 0.00000 0.00000 0.00058 0.00058 -0.31556 D2 -2.87099 0.00001 0.00000 -0.00004 -0.00004 -2.87103 D3 -3.10257 0.00002 0.00000 -0.00011 -0.00011 -3.10268 D4 0.62577 0.00003 0.00000 -0.00074 -0.00074 0.62503 D5 2.87136 0.00000 0.00000 -0.00033 -0.00033 2.87103 D6 0.31648 -0.00003 0.00000 -0.00091 -0.00091 0.31556 D7 -0.62540 -0.00002 0.00000 0.00037 0.00037 -0.62503 D8 3.10290 -0.00005 0.00000 -0.00022 -0.00022 3.10268 D9 0.31632 -0.00002 0.00000 -0.00076 -0.00076 0.31556 D10 3.10312 -0.00006 0.00000 -0.00044 -0.00044 3.10268 D11 2.87119 0.00000 0.00000 -0.00016 -0.00016 2.87103 D12 -0.62519 -0.00003 0.00000 0.00016 0.00016 -0.62503 D13 0.62521 0.00004 0.00000 -0.00018 -0.00018 0.62503 D14 -3.10310 0.00004 0.00000 0.00041 0.00041 -3.10268 D15 -2.87118 0.00001 0.00000 0.00015 0.00015 -2.87103 D16 -0.31631 0.00000 0.00000 0.00074 0.00074 -0.31556 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-2.949931D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3895 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3894 -DE/DX = -0.0001 ! ! R4 R(1,10) 2.6762 -DE/DX = 0.0 ! ! R5 R(1,11) 2.7765 -DE/DX = 0.0 ! ! R6 R(1,12) 2.8785 -DE/DX = 0.0 ! ! R7 R(1,14) 2.676 -DE/DX = 0.0 ! ! R8 R(1,15) 2.7763 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,12) 2.676 -DE/DX = 0.0 ! ! R12 R(3,14) 2.0194 -DE/DX = 0.0 ! ! R13 R(3,15) 2.3917 -DE/DX = 0.0 ! ! R14 R(3,16) 2.4562 -DE/DX = 0.0 ! ! R15 R(4,14) 2.456 -DE/DX = 0.0 ! ! R16 R(5,12) 2.7767 -DE/DX = 0.0 ! ! R17 R(5,14) 2.3919 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4567 -DE/DX = 0.0 ! ! R21 R(6,10) 2.0197 -DE/DX = 0.0001 ! ! R22 R(6,11) 2.3919 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6762 -DE/DX = 0.0 ! ! R24 R(7,10) 2.3919 -DE/DX = 0.0 ! ! R25 R(7,12) 2.7765 -DE/DX = 0.0 ! ! R26 R(8,10) 2.4566 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R29 R(10,12) 1.3894 -DE/DX = -0.0001 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3895 -DE/DX = -0.0001 ! ! R32 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1893 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1888 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4932 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0149 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8698 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.7997 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8658 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0183 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8012 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8041 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0165 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8639 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.195 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4855 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1972 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8646 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0167 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8034 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1139 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4957 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7643 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8539 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.5168 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.1327 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -35.8326 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 177.7832 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.1238 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7956 -DE/DX = -0.0001 ! ! D11 D(11,10,12,13) 164.5074 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.8208 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) 35.822 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) -177.7944 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.5067 -DE/DX = 0.0 ! ! 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,-0.00014422,-0.00011354,-0.00000048,-0.00001219,0.00000697,-0.0000124 0,0.00000577,0.00000264,-0.00004969,0.00002195,-0.00000689,0.00005154, -0.00015917,0.00009996,0.00000401,-0.00000913,-0.00000703,0.00002672,0 .00002530,0.00002844,-0.00009735,-0.00000537,0.00001105,-0.00001947,0. 00011953,0.00001556,0.00001931,0.00001274,0.00000916,0.00003169,-0.000 00865,0.00001602,0.00004352|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 15:59:13 2011.