Entering Link 1 = C:\G03W\l1.exe PID= 2168. 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 15-Feb-2011 ****************************************** %chk=H:\Comp. Labs Deuce\Mod 3\chair_TS_Hessian.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.8303 -2.8063 1.5788 C -0.3973 -3.4549 1.5789 H 0.8917 -1.7341 1.5788 H 1.752 -3.3542 1.5786 H -0.3974 -4.5304 1.5787 C -1.6249 -2.8063 1.5786 H -2.5467 -3.3542 1.5791 H -1.6863 -1.734 1.5791 C -1.1343 -2.4439 -0.556 C 0.0386 -1.7014 -0.5255 H -1.1118 -3.5175 -0.5591 H -2.0957 -1.9696 -0.5775 H -0.0454 -0.6292 -0.524 C 1.3127 -2.2522 -0.4973 H 2.1886 -1.634 -0.4738 H 1.4577 -3.3164 -0.4969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0723 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.5051 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.2023 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.2276 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0755 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.3884 calculate D2E/DX2 analytically ! ! R9 R(2,9) 2.4745 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.2551 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.2709 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.1808 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.391 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0741 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.22 calculate D2E/DX2 analytically ! ! R17 R(6,11) 2.3106 calculate D2E/DX2 analytically ! ! R18 R(6,12) 2.3602 calculate D2E/DX2 analytically ! ! R19 R(7,9) 2.717 calculate D2E/DX2 analytically ! ! R20 R(8,9) 2.3167 calculate D2E/DX2 analytically ! ! R21 R(8,10) 2.7213 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.0738 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.0722 calculate D2E/DX2 analytically ! ! R25 R(10,13) 1.0755 calculate D2E/DX2 analytically ! ! R26 R(10,14) 1.3883 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1271 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4212 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 117.4517 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 117.855 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 124.3007 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 117.8443 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 121.4239 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 121.1268 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4492 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 121.1309 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 121.4193 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 117.4499 calculate D2E/DX2 analytically ! ! A13 A(9,10,13) 117.8507 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 124.2987 calculate D2E/DX2 analytically ! ! A15 A(13,10,14) 117.8506 calculate D2E/DX2 analytically ! ! A16 A(10,14,15) 121.4212 calculate D2E/DX2 analytically ! ! A17 A(10,14,16) 121.1314 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4474 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.9883 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0203 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0042 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9722 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) -179.9746 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -0.0521 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) 0.0575 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 179.98 calculate D2E/DX2 analytically ! ! D9 D(11,9,10,13) 179.9923 calculate D2E/DX2 analytically ! ! D10 D(11,9,10,14) 0.0167 calculate D2E/DX2 analytically ! ! D11 D(12,9,10,13) 0.0028 calculate D2E/DX2 analytically ! ! D12 D(12,9,10,14) -179.9728 calculate D2E/DX2 analytically ! ! D13 D(9,10,14,15) -179.9692 calculate D2E/DX2 analytically ! ! D14 D(9,10,14,16) -0.0517 calculate D2E/DX2 analytically ! ! D15 D(13,10,14,15) 0.0551 calculate D2E/DX2 analytically ! ! D16 D(13,10,14,16) 179.9727 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 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 0.830300 -2.806300 1.578800 2 6 0 -0.397300 -3.454900 1.578900 3 1 0 0.891700 -1.734100 1.578800 4 1 0 1.752000 -3.354200 1.578600 5 1 0 -0.397400 -4.530400 1.578700 6 6 0 -1.624900 -2.806300 1.578600 7 1 0 -2.546700 -3.354200 1.579100 8 1 0 -1.686300 -1.734000 1.579100 9 6 0 -1.134300 -2.443900 -0.556000 10 6 0 0.038600 -1.701400 -0.525500 11 1 0 -1.111800 -3.517500 -0.559100 12 1 0 -2.095700 -1.969600 -0.577500 13 1 0 -0.045400 -0.629200 -0.524000 14 6 0 1.312700 -2.252200 -0.497300 15 1 0 2.188600 -1.634000 -0.473800 16 1 0 1.457700 -3.316400 -0.496900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388411 0.000000 3 H 1.073957 2.150040 0.000000 4 H 1.072252 2.151658 1.834350 0.000000 5 H 2.116546 1.075500 3.079135 2.450177 0.000000 6 C 2.455200 1.388411 2.735487 3.421059 2.116430 7 H 3.421158 2.151758 3.800963 4.298700 2.450089 8 H 2.735526 2.150120 2.578000 3.800915 3.079142 9 C 2.923758 2.474487 3.027518 3.703497 3.074646 10 C 2.505129 2.773675 2.270887 3.177220 3.552604 11 H 2.974588 2.255099 3.430036 3.577398 2.471138 12 H 3.729768 3.121016 3.691835 4.622843 3.753814 13 H 3.150934 3.539859 2.553572 3.882937 4.445741 14 C 2.202255 2.946387 2.180793 2.390972 3.524828 15 H 2.726249 3.770429 2.430049 2.713310 4.391957 16 H 2.227636 2.787320 2.670685 2.096602 3.036990 6 7 8 9 10 6 C 0.000000 7 H 1.072339 0.000000 8 H 1.074057 1.834485 0.000000 9 C 2.220031 2.717015 2.316746 0.000000 10 C 2.900909 3.720869 2.721339 1.388500 0.000000 11 H 2.310593 2.580214 2.843030 1.073840 2.150062 12 H 2.360188 2.602199 2.207723 1.072247 2.151714 13 H 3.414017 4.255015 2.887242 2.116569 1.075486 14 C 3.639489 4.518939 3.684287 2.455199 1.388347 15 H 4.486582 5.440271 4.386257 3.421163 2.151677 16 H 3.751043 4.510701 4.086380 2.735546 2.150090 11 12 13 14 15 11 H 0.000000 12 H 1.834228 0.000000 13 H 3.079077 2.450156 0.000000 14 C 2.735508 3.421036 2.116430 0.000000 15 H 3.800985 4.298675 2.450081 1.072345 0.000000 16 H 2.578108 3.800923 3.079138 1.074033 1.834453 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 0.019195 1.437480 -0.278825 2 6 0 -1.090815 0.816329 0.277714 3 1 0 0.416783 1.120387 -1.224742 4 1 0 0.512214 2.250297 0.217145 5 1 0 -1.444599 1.176262 1.227443 6 6 0 -1.773816 -0.239449 -0.310951 7 1 0 -2.627597 -0.685210 0.160498 8 1 0 -1.466180 -0.640117 -1.258803 9 6 0 -0.018431 -1.411494 0.377142 10 6 0 1.064203 -0.839278 -0.277385 11 1 0 -0.353348 -1.038645 1.326851 12 1 0 -0.551667 -2.240866 -0.044180 13 1 0 1.354702 -1.254699 -1.225914 14 6 0 1.796638 0.233621 0.212444 15 1 0 2.625658 0.640076 -0.332942 16 1 0 1.552185 0.689257 1.153818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1181740 3.5119115 2.3888438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4493702708 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) = -231.549008593 A.U. after 14 cycles Convg = 0.4507D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 5 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 69.34 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 -- -11.18441 -11.18238 -11.16097 -11.15826 -11.15697 Alpha occ. eigenvalues -- -11.15488 -1.10005 -1.03276 -0.95082 -0.87616 Alpha occ. eigenvalues -- -0.76604 -0.75306 -0.65704 -0.64612 -0.61455 Alpha occ. eigenvalues -- -0.58485 -0.53534 -0.52891 -0.50912 -0.49949 Alpha occ. eigenvalues -- -0.46365 -0.30882 -0.26115 Alpha virt. eigenvalues -- 0.11199 0.19985 0.27363 0.28014 0.28366 Alpha virt. eigenvalues -- 0.29777 0.32796 0.34577 0.36422 0.37512 Alpha virt. eigenvalues -- 0.38674 0.39486 0.42081 0.52906 0.55266 Alpha virt. eigenvalues -- 0.59121 0.59741 0.86437 0.88137 0.94546 Alpha virt. eigenvalues -- 0.95589 0.98325 1.01272 1.02643 1.05385 Alpha virt. eigenvalues -- 1.06634 1.08260 1.13953 1.14942 1.20024 Alpha virt. eigenvalues -- 1.20890 1.29288 1.30957 1.31753 1.34838 Alpha virt. eigenvalues -- 1.36415 1.37249 1.41465 1.42095 1.43011 Alpha virt. eigenvalues -- 1.48362 1.59619 1.60936 1.65111 1.73446 Alpha virt. eigenvalues -- 1.74871 1.85544 2.06823 2.16984 2.26325 Alpha virt. eigenvalues -- 2.62706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416662 0.458915 0.410732 0.394578 -0.036799 -0.093746 2 C 0.458915 5.345452 -0.051876 -0.047653 0.405072 0.436641 3 H 0.410732 -0.051876 0.463008 -0.020117 0.001823 0.001919 4 H 0.394578 -0.047653 -0.020117 0.466467 -0.001294 0.002366 5 H -0.036799 0.405072 0.001823 -0.001294 0.451901 -0.039999 6 C -0.093746 0.436641 0.001919 0.002366 -0.039999 5.327558 7 H 0.002279 -0.047161 0.000011 -0.000042 -0.001161 0.389260 8 H 0.001806 -0.048592 0.001354 -0.000002 0.001782 0.397265 9 C -0.042662 -0.085177 0.000920 0.000725 0.000038 0.048786 10 C -0.083139 -0.047378 -0.018136 0.001070 0.000388 -0.023480 11 H 0.000852 -0.015729 0.000131 -0.000024 0.000302 -0.021858 12 H 0.000676 0.000354 -0.000034 -0.000004 -0.000026 -0.008823 13 H 0.000425 0.000460 0.000342 -0.000028 0.000000 0.000030 14 C 0.037595 -0.021495 -0.026212 -0.009044 0.000129 -0.004843 15 H -0.001807 0.000532 -0.000442 -0.000116 -0.000003 -0.000008 16 H -0.017514 -0.002858 0.001186 -0.002663 0.000286 0.000097 7 8 9 10 11 12 1 C 0.002279 0.001806 -0.042662 -0.083139 0.000852 0.000676 2 C -0.047161 -0.048592 -0.085177 -0.047378 -0.015729 0.000354 3 H 0.000011 0.001354 0.000920 -0.018136 0.000131 -0.000034 4 H -0.000042 -0.000002 0.000725 0.001070 -0.000024 -0.000004 5 H -0.001161 0.001782 0.000038 0.000388 0.000302 -0.000026 6 C 0.389260 0.397265 0.048786 -0.023480 -0.021858 -0.008823 7 H 0.453579 -0.020410 -0.001301 0.000562 -0.000008 -0.000314 8 H -0.020410 0.443788 -0.014854 -0.003207 0.001286 -0.001934 9 C -0.001301 -0.014854 5.400859 0.456898 0.407589 0.392891 10 C 0.000562 -0.003207 0.456898 5.343251 -0.051796 -0.047211 11 H -0.000008 0.001286 0.407589 -0.051796 0.460725 -0.019564 12 H -0.000314 -0.001934 0.392891 -0.047211 -0.019564 0.461054 13 H -0.000003 0.000447 -0.037040 0.404925 0.001827 -0.001256 14 C -0.000005 0.000107 -0.093806 0.438394 0.001812 0.002374 15 H 0.000000 0.000001 0.002252 -0.046944 0.000011 -0.000042 16 H 0.000001 0.000011 0.002012 -0.048550 0.001345 -0.000005 13 14 15 16 1 C 0.000425 0.037595 -0.001807 -0.017514 2 C 0.000460 -0.021495 0.000532 -0.002858 3 H 0.000342 -0.026212 -0.000442 0.001186 4 H -0.000028 -0.009044 -0.000116 -0.002663 5 H 0.000000 0.000129 -0.000003 0.000286 6 C 0.000030 -0.004843 -0.000008 0.000097 7 H -0.000003 -0.000005 0.000000 0.000001 8 H 0.000447 0.000107 0.000001 0.000011 9 C -0.037040 -0.093806 0.002252 0.002012 10 C 0.404925 0.438394 -0.046944 -0.048550 11 H 0.001827 0.001812 0.000011 0.001345 12 H -0.001256 0.002374 -0.000042 -0.000005 13 H 0.452289 -0.039789 -0.001135 0.001779 14 C -0.039789 5.346316 0.390348 0.399079 15 H -0.001135 0.390348 0.454034 -0.020148 16 H 0.001779 0.399079 -0.020148 0.441437 Mulliken atomic charges: 1 1 C -0.448853 2 C -0.279507 3 H 0.235392 4 H 0.215782 5 H 0.217560 6 C -0.411165 7 H 0.224712 8 H 0.241152 9 C -0.438128 10 C -0.275647 11 H 0.233101 12 H 0.221863 13 H 0.216727 14 C -0.420961 15 H 0.223468 16 H 0.244506 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002320 2 C -0.061947 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.054699 7 H 0.000000 8 H 0.000000 9 C 0.016835 10 C -0.058920 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.047013 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.155835 2 C -0.107953 3 H 0.047338 4 H 0.061949 5 H 0.024909 6 C 0.061115 7 H 0.038676 8 H 0.032336 9 C -0.138083 10 C -0.131855 11 H 0.031310 12 H 0.070448 13 H 0.024939 14 C 0.063269 15 H 0.038278 16 H 0.039158 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046548 2 C -0.083044 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.132127 7 H 0.000000 8 H 0.000000 9 C -0.036325 10 C -0.106916 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.140706 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 581.2382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0538 Y= -0.1158 Z= 0.0046 Tot= 0.1277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4274 YY= -41.7046 ZZ= -37.9199 XY= 5.4880 XZ= -2.7336 YZ= 3.5377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9233 YY= -2.3540 ZZ= 1.4307 XY= 5.4880 XZ= -2.7336 YZ= 3.5377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7088 YYY= -0.9362 ZZZ= 0.0160 XYY= -0.0107 XXY= 0.0606 XXZ= -0.4137 XZZ= 0.0594 YZZ= 0.0030 YYZ= 0.3223 XYZ= -0.0473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.3806 YYYY= -305.0142 ZZZZ= -89.8405 XXXY= 25.5453 XXXZ= -17.3525 YYYX= 19.8469 YYYZ= 15.8343 ZZZX= -5.2941 ZZZY= 7.4644 XXYY= -121.8299 XXZZ= -84.2461 YYZZ= -65.4080 XXYZ= 4.8624 YYXZ= -3.7617 ZZXY= 2.5725 N-N= 2.304493702708D+02 E-N=-9.990401073157D+02 KE= 2.312148874189D+02 Exact polarizability: 92.023 1.089 66.457 3.752 0.554 49.550 Approx polarizability: 88.948 4.777 64.394 -0.052 2.984 44.471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104639 0.000899336 -0.006472019 2 6 0.014726650 0.004264190 0.050602821 3 1 0.001305372 -0.007890855 0.031321306 4 1 -0.000837236 0.000212726 0.016137841 5 1 -0.000644065 -0.000487661 -0.001711304 6 6 0.029968721 0.007029944 -0.032820663 7 1 0.000017523 -0.000009079 -0.000058940 8 1 -0.000961454 -0.003882957 0.021090866 9 6 -0.001984535 0.005061238 0.015530795 10 6 -0.009286263 -0.003826426 -0.053360241 11 1 -0.001555593 0.006734569 -0.024946828 12 1 0.000491643 -0.000337987 -0.017190055 13 1 0.000323203 0.000626404 0.001916303 14 6 -0.032943210 -0.013067246 0.023534785 15 1 -0.000042468 -0.000070223 0.001722827 16 1 0.001317073 0.004744026 -0.025297495 ------------------------------------------------------------------- Cartesian Forces: Max 0.053360241 RMS 0.016645756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029677110 RMS 0.011503784 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06692 0.00755 0.01236 0.01633 0.01830 Eigenvalues --- 0.01892 0.02099 0.02245 0.02414 0.02568 Eigenvalues --- 0.02701 0.03166 0.03834 0.04354 0.04882 Eigenvalues --- 0.07004 0.10295 0.11248 0.11598 0.11954 Eigenvalues --- 0.12415 0.12729 0.13241 0.15509 0.15802 Eigenvalues --- 0.15972 0.18407 0.22285 0.31546 0.37300 Eigenvalues --- 0.38529 0.38876 0.39125 0.39291 0.39364 Eigenvalues --- 0.40187 0.40390 0.40489 0.40606 0.47228 Eigenvalues --- 0.50144 0.539701000.000001000.000001000.00000 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 -0.16233 0.00260 -0.01085 0.16329 0.48520 R6 R7 R8 R9 R10 1 -0.00241 -0.00206 0.14206 -0.13968 -0.03726 R11 R12 R13 R14 R15 1 -0.03630 0.00868 0.20316 0.02052 0.00209 R16 R17 R18 R19 R20 1 -0.32260 -0.02337 -0.09535 -0.24722 0.00338 R21 R22 R23 R24 R25 1 -0.03243 0.15873 0.00230 0.00276 0.00359 R26 R27 R28 A1 A2 1 -0.13482 0.00239 -0.00183 0.01250 0.04374 A3 A4 A5 A6 A7 1 -0.05628 0.04739 -0.04626 -0.00116 -0.00142 A8 A9 A10 A11 A12 1 -0.01388 0.01503 0.00471 -0.04092 0.03616 A13 A14 A15 A16 A17 1 -0.06941 0.09176 -0.02238 -0.01040 0.01332 A18 D1 D2 D3 D4 1 -0.00315 -0.12393 -0.05346 0.21174 0.28221 D5 D6 D7 D8 D9 1 0.09722 -0.14991 0.16766 -0.07946 -0.14175 D10 D11 D12 D13 D14 1 -0.04291 0.16823 0.26707 0.00546 -0.18073 D15 D16 1 0.10431 -0.08188 RFO step: Lambda0=1.079453157D-03 Lambda=-5.48851590D-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)= 0.04809697 RMS(Int)= 0.00141825 Iteration 2 RMS(Cart)= 0.00116437 RMS(Int)= 0.00059257 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00059257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 -0.01561 0.00000 -0.01664 -0.01662 2.60709 R2 2.02948 -0.01153 0.00000 -0.00742 -0.00727 2.02221 R3 2.02626 -0.00356 0.00000 -0.00140 -0.00168 2.02459 R4 4.73401 0.01580 0.00000 0.05790 0.05751 4.79152 R5 4.16166 -0.02550 0.00000 -0.04163 -0.04210 4.11956 R6 4.20962 0.01398 0.00000 0.05423 0.05476 4.26438 R7 2.03240 0.00049 0.00000 -0.00002 -0.00002 2.03238 R8 2.62372 -0.01184 0.00000 -0.00461 -0.00462 2.61909 R9 4.67610 0.01945 0.00000 0.05253 0.05284 4.72895 R10 4.26152 0.02660 0.00000 0.10870 0.10830 4.36982 R11 4.29135 0.02198 0.00000 0.09371 0.09350 4.38486 R12 4.12110 0.01578 0.00000 0.05014 0.04962 4.17072 R13 4.51828 0.00694 0.00000 0.03041 0.03107 4.54935 R14 2.02643 0.00849 0.00000 0.00558 0.00606 2.03249 R15 2.02967 -0.00767 0.00000 -0.00431 -0.00438 2.02529 R16 4.19525 -0.01029 0.00000 -0.07649 -0.07634 4.11891 R17 4.36639 -0.00347 0.00000 -0.00415 -0.00411 4.36227 R18 4.46011 0.01359 0.00000 0.04273 0.04311 4.50322 R19 5.13441 -0.01374 0.00000 -0.08585 -0.08663 5.04779 R20 4.37802 0.01285 0.00000 0.03805 0.03814 4.41615 R21 5.14258 -0.01024 0.00000 -0.02102 -0.02040 5.12219 R22 2.62388 -0.02269 0.00000 -0.00377 -0.00410 2.61978 R23 2.02926 -0.00623 0.00000 -0.00424 -0.00424 2.02503 R24 2.02625 -0.00506 0.00000 -0.00364 -0.00379 2.02246 R25 2.03237 0.00060 0.00000 -0.00037 -0.00037 2.03201 R26 2.62360 -0.02968 0.00000 -0.02009 -0.01984 2.60376 R27 2.02644 -0.00004 0.00000 0.00027 0.00027 2.02671 R28 2.02963 -0.00823 0.00000 -0.00569 -0.00586 2.02377 A1 2.11407 -0.00565 0.00000 -0.01258 -0.01300 2.10107 A2 2.11920 0.00470 0.00000 0.00911 0.00908 2.12828 A3 2.04992 0.00095 0.00000 0.00348 0.00309 2.05301 A4 2.05696 0.00154 0.00000 0.01146 0.01144 2.06840 A5 2.16946 -0.00177 0.00000 -0.01890 -0.01926 2.15020 A6 2.05677 0.00024 0.00000 0.00743 0.00738 2.06415 A7 2.11925 -0.00372 0.00000 -0.00258 -0.00427 2.11498 A8 2.11406 0.00675 0.00000 0.00122 -0.00109 2.11297 A9 2.04988 -0.00305 0.00000 0.00124 -0.00036 2.04952 A10 2.11413 -0.01263 0.00000 -0.01695 -0.01786 2.09628 A11 2.11917 0.00963 0.00000 0.00919 0.00817 2.12734 A12 2.04989 0.00300 0.00000 0.00774 0.00654 2.05643 A13 2.05688 0.01132 0.00000 0.01174 0.01169 2.06857 A14 2.16942 -0.02179 0.00000 -0.02619 -0.02663 2.14280 A15 2.05688 0.01047 0.00000 0.01446 0.01439 2.07127 A16 2.11920 0.00130 0.00000 0.00340 0.00299 2.12219 A17 2.11414 -0.00248 0.00000 0.00099 0.00043 2.11457 A18 2.04984 0.00120 0.00000 -0.00432 -0.00473 2.04511 D1 3.14139 -0.00265 0.00000 0.00884 0.00940 -3.13240 D2 0.00035 -0.00443 0.00000 0.04094 0.04155 0.04191 D3 -0.00007 -0.00785 0.00000 -0.03590 -0.03544 -0.03551 D4 -3.14111 -0.00963 0.00000 -0.00380 -0.00328 3.13879 D5 -3.14115 0.01017 0.00000 0.02249 0.02296 -3.11819 D6 -0.00091 -0.01403 0.00000 -0.09391 -0.09330 -0.09421 D7 0.00100 0.00839 0.00000 0.05459 0.05503 0.05604 D8 3.14124 -0.01581 0.00000 -0.06182 -0.06123 3.08001 D9 3.14146 0.00079 0.00000 -0.02629 -0.02652 3.11494 D10 0.00029 -0.00625 0.00000 -0.06273 -0.06301 -0.06272 D11 0.00005 0.00770 0.00000 0.06052 0.06021 0.06026 D12 -3.14112 0.00066 0.00000 0.02408 0.02373 -3.11739 D13 -3.14106 0.00501 0.00000 0.01258 0.01264 -3.12842 D14 -0.00090 0.01414 0.00000 0.07110 0.07070 0.06980 D15 0.00096 -0.00203 0.00000 -0.02386 -0.02390 -0.02294 D16 3.14112 0.00710 0.00000 0.03466 0.03416 -3.10791 Item Value Threshold Converged? Maximum Force 0.029677 0.000450 NO RMS Force 0.011504 0.000300 NO Maximum Displacement 0.142655 0.001800 NO RMS Displacement 0.048458 0.001200 NO Predicted change in Energy=-1.923946D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847094 -2.792495 1.599723 2 6 0 -0.363465 -3.453948 1.580577 3 1 0 0.879227 -1.723130 1.623290 4 1 0 1.779914 -3.318424 1.632415 5 1 0 -0.360678 -4.529332 1.565705 6 6 0 -1.584907 -2.800145 1.541622 7 1 0 -2.510327 -3.348179 1.549155 8 1 0 -1.642990 -1.732219 1.610758 9 6 0 -1.154862 -2.435295 -0.563787 10 6 0 0.017812 -1.696595 -0.531091 11 1 0 -1.115127 -3.505337 -0.605653 12 1 0 -2.115686 -1.968202 -0.627442 13 1 0 -0.051549 -0.623673 -0.514407 14 6 0 1.265178 -2.279399 -0.477349 15 1 0 2.159954 -1.689257 -0.440725 16 1 0 1.382210 -3.342969 -0.522290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379615 0.000000 3 H 1.070108 2.131159 0.000000 4 H 1.071366 2.148285 1.832017 0.000000 5 H 2.115767 1.075490 3.068460 2.460261 0.000000 6 C 2.432707 1.385964 2.690462 3.405713 2.118821 7 H 3.403471 2.149695 3.759701 4.291152 2.452832 8 H 2.706441 2.145331 2.522264 3.772637 3.077368 9 C 2.969208 2.502451 3.070505 3.770428 3.090381 10 C 2.535562 2.773590 2.320366 3.227397 3.544602 11 H 3.036797 2.312410 3.481652 3.664034 2.516457 12 H 3.797076 3.186387 3.754379 4.701675 3.801228 13 H 3.159256 3.535068 2.577770 3.901895 4.435832 14 C 2.179975 2.875256 2.207052 2.407411 3.446690 15 H 2.665364 3.683400 2.429314 2.663930 4.294807 16 H 2.256615 2.735278 2.735030 2.191238 2.967295 6 7 8 9 10 6 C 0.000000 7 H 1.075546 0.000000 8 H 1.071737 1.835047 0.000000 9 C 2.179634 2.671173 2.336928 0.000000 10 C 2.843004 3.666966 2.710544 1.386330 0.000000 11 H 2.308415 2.571863 2.887051 1.071598 2.135570 12 H 2.383001 2.607231 2.299710 1.070239 2.152874 13 H 3.363848 4.210322 2.877132 2.121724 1.075291 14 C 3.531346 4.416270 3.621745 2.426595 1.377849 15 H 4.380383 5.340708 4.321205 3.399959 2.144059 16 H 3.654884 4.409394 4.036861 2.694871 2.138272 11 12 13 14 15 11 H 0.000000 12 H 1.834224 0.000000 13 H 3.073030 2.466008 0.000000 14 C 2.680529 3.398472 2.115791 0.000000 15 H 3.748533 4.288796 2.455941 1.072489 0.000000 16 H 2.503998 3.759830 3.074134 1.070933 1.829290 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 -0.015514 1.462484 -0.281231 2 6 0 -1.089052 0.809148 0.287984 3 1 0 0.353377 1.163660 -1.240269 4 1 0 0.451547 2.303217 0.190834 5 1 0 -1.440451 1.139923 1.249122 6 6 0 -1.714746 -0.278286 -0.300991 7 1 0 -2.563354 -0.750223 0.161546 8 1 0 -1.438655 -0.610803 -1.281718 9 6 0 0.010601 -1.437762 0.354445 10 6 0 1.074854 -0.826640 -0.290386 11 1 0 -0.296060 -1.100012 1.324087 12 1 0 -0.477183 -2.299429 -0.051765 13 1 0 1.376883 -1.202182 -1.251634 14 6 0 1.733846 0.266098 0.229346 15 1 0 2.547640 0.731529 -0.291564 16 1 0 1.486323 0.654069 1.196356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9856022 3.6570165 2.4308224 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 231.3993529850 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) = -231.568189756 A.U. after 12 cycles Convg = 0.9498D-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 0.001424366 0.000621260 -0.009831860 2 6 0.011620634 0.000767869 0.048190745 3 1 0.002226194 -0.004321226 0.028221370 4 1 -0.000344489 -0.000118150 0.012981195 5 1 -0.000498467 -0.000276696 -0.001669804 6 6 0.021501626 0.005371073 -0.031047133 7 1 0.001674676 0.001684733 -0.000894035 8 1 -0.001489746 -0.002889297 0.017905954 9 6 -0.005173170 0.001906232 0.020166582 10 6 -0.008349510 -0.001123256 -0.048209407 11 1 -0.002597291 0.004550613 -0.023069510 12 1 -0.000427453 0.000271195 -0.014494867 13 1 0.000304599 0.000322023 0.001750737 14 6 -0.021881769 -0.009449816 0.021461726 15 1 0.000121557 -0.000146975 0.000449762 16 1 0.001888242 0.002830419 -0.021911454 ------------------------------------------------------------------- Cartesian Forces: Max 0.048209407 RMS 0.014767463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021792260 RMS 0.008599005 Search for a saddle point. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.06736 0.00864 0.01250 0.01633 0.01759 Eigenvalues --- 0.01892 0.02096 0.02245 0.02408 0.02564 Eigenvalues --- 0.02668 0.03142 0.03812 0.04346 0.04885 Eigenvalues --- 0.07063 0.10294 0.11233 0.11590 0.11950 Eigenvalues --- 0.12409 0.12712 0.13221 0.15498 0.15801 Eigenvalues --- 0.15970 0.18443 0.22278 0.31535 0.37295 Eigenvalues --- 0.38511 0.38853 0.39118 0.39285 0.39347 Eigenvalues --- 0.40181 0.40383 0.40478 0.40615 0.47218 Eigenvalues --- 0.50153 0.540471000.000001000.000001000.00000 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 -0.16094 0.00277 -0.00973 0.16459 0.48807 R6 R7 R8 R9 R10 1 -0.00346 -0.00209 0.14000 -0.13240 -0.02846 R11 R12 R13 R14 R15 1 -0.03001 0.01046 0.20248 0.02151 0.00234 R16 R17 R18 R19 R20 1 -0.32696 -0.02140 -0.09669 -0.25220 0.00387 R21 R22 R23 R24 R25 1 -0.02940 0.15658 0.00177 0.00421 0.00357 R26 R27 R28 A1 A2 1 -0.13413 0.00242 -0.00056 0.01726 0.04654 A3 A4 A5 A6 A7 1 -0.05162 0.04651 -0.04666 -0.00180 -0.00838 A8 A9 A10 A11 A12 1 -0.02414 0.00792 -0.00289 -0.04924 0.02932 A13 A14 A15 A16 A17 1 -0.06811 0.09221 -0.02111 -0.00822 0.01736 A18 D1 D2 D3 D4 1 -0.00089 -0.12061 -0.04924 0.20756 0.27894 D5 D6 D7 D8 D9 1 0.09979 -0.15192 0.17014 -0.08156 -0.14073 D10 D11 D12 D13 D14 1 -0.04318 0.17303 0.27058 0.00539 -0.17210 D15 D16 1 0.10217 -0.07532 RFO step: Lambda0=2.450385626D-04 Lambda=-4.33796472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.04140124 RMS(Int)= 0.00113239 Iteration 2 RMS(Cart)= 0.00088113 RMS(Int)= 0.00051104 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00051104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60709 -0.00965 0.00000 -0.00685 -0.00684 2.60025 R2 2.02221 -0.00714 0.00000 -0.00432 -0.00421 2.01801 R3 2.02459 -0.00248 0.00000 -0.00067 -0.00086 2.02373 R4 4.79152 0.01200 0.00000 0.04464 0.04449 4.83600 R5 4.11956 -0.01888 0.00000 -0.05385 -0.05417 4.06539 R6 4.26438 0.01213 0.00000 0.05409 0.05436 4.31874 R7 2.03238 0.00030 0.00000 -0.00021 -0.00021 2.03217 R8 2.61909 -0.00714 0.00000 -0.00442 -0.00451 2.61459 R9 4.72895 0.01508 0.00000 0.05137 0.05162 4.78057 R10 4.36982 0.02179 0.00000 0.11258 0.11237 4.48219 R11 4.38486 0.01866 0.00000 0.10048 0.10029 4.48515 R12 4.17072 0.01170 0.00000 0.04537 0.04504 4.21577 R13 4.54935 0.00619 0.00000 0.02497 0.02536 4.57471 R14 2.03249 0.00540 0.00000 0.00285 0.00319 2.03568 R15 2.02529 -0.00479 0.00000 -0.00206 -0.00211 2.02317 R16 4.11891 -0.00926 0.00000 -0.06776 -0.06766 4.05125 R17 4.36227 -0.00228 0.00000 -0.00008 0.00002 4.36230 R18 4.50322 0.01131 0.00000 0.04081 0.04096 4.54417 R19 5.04779 -0.01250 0.00000 -0.07841 -0.07897 4.96882 R20 4.41615 0.00981 0.00000 0.03105 0.03103 4.44719 R21 5.12219 -0.00699 0.00000 -0.01059 -0.01006 5.11213 R22 2.61978 -0.01391 0.00000 -0.00303 -0.00331 2.61648 R23 2.02503 -0.00397 0.00000 -0.00267 -0.00270 2.02233 R24 2.02246 -0.00323 0.00000 -0.00168 -0.00175 2.02071 R25 2.03201 0.00033 0.00000 -0.00047 -0.00047 2.03153 R26 2.60376 -0.01797 0.00000 -0.00821 -0.00803 2.59573 R27 2.02671 0.00004 0.00000 0.00023 0.00023 2.02694 R28 2.02377 -0.00542 0.00000 -0.00336 -0.00346 2.02031 A1 2.10107 -0.00431 0.00000 -0.00872 -0.00941 2.09166 A2 2.12828 0.00343 0.00000 0.00307 0.00256 2.13084 A3 2.05301 0.00063 0.00000 0.00315 0.00244 2.05544 A4 2.06840 0.00146 0.00000 0.00697 0.00685 2.07525 A5 2.15020 -0.00206 0.00000 -0.01492 -0.01529 2.13491 A6 2.06415 0.00058 0.00000 0.00689 0.00671 2.07086 A7 2.11498 -0.00291 0.00000 -0.00391 -0.00532 2.10965 A8 2.11297 0.00349 0.00000 -0.00466 -0.00648 2.10649 A9 2.04952 -0.00256 0.00000 -0.00161 -0.00294 2.04658 A10 2.09628 -0.00865 0.00000 -0.01209 -0.01301 2.08327 A11 2.12734 0.00641 0.00000 0.00275 0.00173 2.12907 A12 2.05643 0.00165 0.00000 0.00322 0.00212 2.05855 A13 2.06857 0.00753 0.00000 0.00793 0.00772 2.07630 A14 2.14280 -0.01466 0.00000 -0.01866 -0.01903 2.12376 A15 2.07127 0.00692 0.00000 0.00940 0.00917 2.08044 A16 2.12219 0.00088 0.00000 0.00132 0.00064 2.12283 A17 2.11457 -0.00177 0.00000 -0.00026 -0.00097 2.11359 A18 2.04511 0.00048 0.00000 -0.00439 -0.00507 2.04004 D1 -3.13240 -0.00042 0.00000 0.02182 0.02223 -3.11016 D2 0.04191 0.00033 0.00000 0.06091 0.06129 0.10320 D3 -0.03551 -0.00695 0.00000 -0.04569 -0.04535 -0.08086 D4 3.13879 -0.00620 0.00000 -0.00660 -0.00630 3.13250 D5 -3.11819 0.00730 0.00000 0.01162 0.01190 -3.10629 D6 -0.09421 -0.01316 0.00000 -0.09287 -0.09234 -0.18655 D7 0.05604 0.00803 0.00000 0.05062 0.05086 0.10690 D8 3.08001 -0.01243 0.00000 -0.05387 -0.05338 3.02664 D9 3.11494 -0.00090 0.00000 -0.02634 -0.02637 3.08857 D10 -0.06272 -0.00757 0.00000 -0.06961 -0.06960 -0.13232 D11 0.06026 0.00719 0.00000 0.05827 0.05807 0.11833 D12 -3.11739 0.00052 0.00000 0.01500 0.01483 -3.10256 D13 -3.12842 0.00371 0.00000 0.01089 0.01093 -3.11749 D14 0.06980 0.01260 0.00000 0.08276 0.08250 0.15230 D15 -0.02294 -0.00296 0.00000 -0.03248 -0.03244 -0.05538 D16 -3.10791 0.00593 0.00000 0.03939 0.03914 -3.06877 Item Value Threshold Converged? Maximum Force 0.021792 0.000450 NO RMS Force 0.008599 0.000300 NO Maximum Displacement 0.107089 0.001800 NO RMS Displacement 0.041492 0.001200 NO Predicted change in Energy=-1.534051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863969 -2.778777 1.611431 2 6 0 -0.335792 -3.452041 1.585925 3 1 0 0.873832 -1.712371 1.666690 4 1 0 1.802205 -3.290597 1.679306 5 1 0 -0.328070 -4.527072 1.559704 6 6 0 -1.551124 -2.795281 1.508948 7 1 0 -2.477939 -3.344148 1.523031 8 1 0 -1.607791 -1.733862 1.637013 9 6 0 -1.175699 -2.428363 -0.569617 10 6 0 -0.001518 -1.695257 -0.539366 11 1 0 -1.126811 -3.494409 -0.649759 12 1 0 -2.132470 -1.961601 -0.670380 13 1 0 -0.058434 -0.622167 -0.508532 14 6 0 1.227008 -2.303870 -0.455162 15 1 0 2.134894 -1.734498 -0.409818 16 1 0 1.325541 -3.364287 -0.548915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375994 0.000000 3 H 1.067882 2.120417 0.000000 4 H 1.070913 2.146116 1.831074 0.000000 5 H 2.116641 1.075378 3.062443 2.466018 0.000000 6 C 2.417323 1.383580 2.660449 3.393991 2.120740 7 H 3.390547 2.145785 3.730644 4.283331 2.454097 8 H 2.683672 2.138395 2.481894 3.748771 3.073383 9 C 3.006661 2.529768 3.116776 3.830015 3.107581 10 C 2.559103 2.777569 2.373439 3.274299 3.540043 11 H 3.096501 2.371875 3.541775 3.747695 2.566341 12 H 3.853970 3.246595 3.816001 4.771680 3.848477 13 H 3.161651 3.531553 2.605620 3.920349 4.427029 14 C 2.151311 2.815435 2.230888 2.420833 3.379434 15 H 2.605996 3.610711 2.429537 2.626132 4.212324 16 H 2.285381 2.706523 2.800317 2.279827 2.921090 6 7 8 9 10 6 C 0.000000 7 H 1.077236 0.000000 8 H 1.070618 1.833895 0.000000 9 C 2.143830 2.629385 2.353349 0.000000 10 C 2.794087 3.620080 2.705223 1.384580 0.000000 11 H 2.308428 2.563034 2.925781 1.070171 2.124952 12 H 2.404674 2.615690 2.377229 1.069313 2.151526 13 H 3.319755 4.170184 2.870494 2.124702 1.075041 14 C 3.437620 4.326899 3.569060 2.408651 1.373600 15 H 4.288782 5.254056 4.265818 3.386297 2.140695 16 H 3.582425 4.331262 4.005122 2.670690 2.132332 11 12 13 14 15 11 H 0.000000 12 H 1.833379 0.000000 13 H 3.067760 2.474249 0.000000 14 C 2.644941 3.383720 2.117389 0.000000 15 H 3.713970 4.281339 2.461242 1.072612 0.000000 16 H 2.457871 3.733648 3.071847 1.069104 1.824997 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 0.049024 1.480666 0.281558 2 6 0 1.095753 0.797862 -0.294200 3 1 0 -0.291147 1.208067 1.256416 4 1 0 -0.380494 2.350752 -0.171562 5 1 0 1.445136 1.103888 -1.264106 6 6 0 1.661208 -0.320500 0.292163 7 1 0 2.501158 -0.818305 -0.162933 8 1 0 1.414950 -0.593970 1.297544 9 6 0 -0.042757 -1.460885 -0.333959 10 6 0 -1.089447 -0.811194 0.298025 11 1 0 0.240856 -1.161619 -1.321516 12 1 0 0.394309 -2.351673 0.064666 13 1 0 -1.401190 -1.149236 1.269754 14 6 0 -1.676084 0.307020 -0.242558 15 1 0 -2.472353 0.822382 0.258299 16 1 0 -1.437400 0.631899 -1.232742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8770412 3.7844138 2.4635278 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 232.1059059869 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) = -231.583376069 A.U. after 15 cycles Convg = 0.3161D-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 0.001826604 0.000141224 -0.011505354 2 6 0.009449825 -0.001297806 0.043899129 3 1 0.002797587 -0.002047475 0.024988712 4 1 0.000045690 -0.000159173 0.010356319 5 1 -0.000365751 -0.000152687 -0.001548529 6 6 0.014973350 0.004139712 -0.027391158 7 1 0.002300061 0.002598329 -0.001357509 8 1 -0.002092069 -0.002225976 0.014696253 9 6 -0.006069997 0.000241262 0.021284198 10 6 -0.006699532 0.000248510 -0.042680212 11 1 -0.003301507 0.002992473 -0.020798116 12 1 -0.001042581 0.000460457 -0.011716024 13 1 0.000327796 0.000165976 0.001531369 14 6 -0.014529423 -0.006651173 0.019385390 15 1 0.000240913 -0.000071635 -0.000579979 16 1 0.002139035 0.001617982 -0.018564488 ------------------------------------------------------------------- Cartesian Forces: Max 0.043899129 RMS 0.012961676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017751777 RMS 0.006456943 Search for a saddle point. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.06760 0.01042 0.01298 0.01632 0.01657 Eigenvalues --- 0.01920 0.02095 0.02247 0.02398 0.02553 Eigenvalues --- 0.02645 0.03132 0.03783 0.04341 0.04876 Eigenvalues --- 0.07149 0.10269 0.11187 0.11566 0.11937 Eigenvalues --- 0.12380 0.12675 0.13160 0.15466 0.15782 Eigenvalues --- 0.15965 0.18512 0.22267 0.31505 0.37274 Eigenvalues --- 0.38455 0.38792 0.39083 0.39271 0.39303 Eigenvalues --- 0.40157 0.40362 0.40446 0.40636 0.47193 Eigenvalues --- 0.50165 0.541531000.000001000.000001000.00000 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 -0.15956 0.00297 -0.00869 0.16607 0.48706 R6 R7 R8 R9 R10 1 -0.00193 -0.00213 0.13822 -0.12485 -0.01652 R11 R12 R13 R14 R15 1 -0.02018 0.01342 0.20177 0.02231 0.00241 R16 R17 R18 R19 R20 1 -0.33362 -0.01995 -0.09617 -0.26020 0.00533 R21 R22 R23 R24 R25 1 -0.02701 0.15461 0.00139 0.00523 0.00352 R26 R27 R28 A1 A2 1 -0.13361 0.00242 0.00040 0.02331 0.05146 A3 A4 A5 A6 A7 1 -0.04479 0.04554 -0.04766 -0.00240 -0.01538 A8 A9 A10 A11 A12 1 -0.03385 0.00094 -0.01084 -0.05789 0.02206 A13 A14 A15 A16 A17 1 -0.06632 0.09182 -0.01904 -0.00526 0.02096 A18 D1 D2 D3 D4 1 0.00185 -0.11602 -0.04157 0.20137 0.27581 D5 D6 D7 D8 D9 1 0.10115 -0.15707 0.17352 -0.08470 -0.14143 D10 D11 D12 D13 D14 1 -0.04715 0.17880 0.27308 0.00567 -0.16115 D15 D16 1 0.09809 -0.06873 RFO step: Lambda0=6.160612848D-06 Lambda=-3.35157186D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.03407140 RMS(Int)= 0.00089347 Iteration 2 RMS(Cart)= 0.00069217 RMS(Int)= 0.00047114 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00047114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60025 -0.00573 0.00000 0.00016 0.00017 2.60042 R2 2.01801 -0.00407 0.00000 -0.00175 -0.00169 2.01631 R3 2.02373 -0.00166 0.00000 0.00005 -0.00006 2.02368 R4 4.83600 0.00913 0.00000 0.03662 0.03657 4.87258 R5 4.06539 -0.01337 0.00000 -0.05884 -0.05900 4.00638 R6 4.31874 0.00990 0.00000 0.05303 0.05310 4.37184 R7 2.03217 0.00019 0.00000 -0.00026 -0.00026 2.03191 R8 2.61459 -0.00364 0.00000 -0.00315 -0.00322 2.61137 R9 4.78057 0.01165 0.00000 0.05191 0.05201 4.83258 R10 4.48219 0.01775 0.00000 0.11628 0.11623 4.59842 R11 4.48515 0.01561 0.00000 0.10855 0.10842 4.59357 R12 4.21577 0.00849 0.00000 0.04123 0.04109 4.25685 R13 4.57471 0.00529 0.00000 0.02381 0.02402 4.59873 R14 2.03568 0.00317 0.00000 0.00060 0.00082 2.03651 R15 2.02317 -0.00278 0.00000 -0.00031 -0.00032 2.02286 R16 4.05125 -0.00787 0.00000 -0.05483 -0.05473 3.99652 R17 4.36230 -0.00115 0.00000 0.00696 0.00708 4.36938 R18 4.54417 0.00873 0.00000 0.03685 0.03691 4.58109 R19 4.96882 -0.01057 0.00000 -0.06573 -0.06610 4.90272 R20 4.44719 0.00704 0.00000 0.02328 0.02317 4.47036 R21 5.11213 -0.00419 0.00000 0.00093 0.00130 5.11343 R22 2.61648 -0.00783 0.00000 -0.00227 -0.00247 2.61401 R23 2.02233 -0.00244 0.00000 -0.00144 -0.00148 2.02085 R24 2.02071 -0.00172 0.00000 0.00034 0.00031 2.02102 R25 2.03153 0.00019 0.00000 -0.00034 -0.00034 2.03120 R26 2.59573 -0.01034 0.00000 -0.00002 0.00008 2.59581 R27 2.02694 0.00014 0.00000 0.00036 0.00036 2.02730 R28 2.02031 -0.00330 0.00000 -0.00125 -0.00128 2.01903 A1 2.09166 -0.00310 0.00000 -0.00535 -0.00639 2.08526 A2 2.13084 0.00229 0.00000 -0.00293 -0.00390 2.12694 A3 2.05544 0.00013 0.00000 0.00022 -0.00089 2.05455 A4 2.07525 0.00123 0.00000 0.00265 0.00244 2.07769 A5 2.13491 -0.00200 0.00000 -0.01006 -0.01043 2.12448 A6 2.07086 0.00064 0.00000 0.00472 0.00445 2.07530 A7 2.10965 -0.00217 0.00000 -0.00471 -0.00576 2.10389 A8 2.10649 0.00149 0.00000 -0.00592 -0.00719 2.09931 A9 2.04658 -0.00233 0.00000 -0.00574 -0.00673 2.03985 A10 2.08327 -0.00566 0.00000 -0.00733 -0.00814 2.07513 A11 2.12907 0.00396 0.00000 -0.00165 -0.00251 2.12656 A12 2.05855 0.00052 0.00000 -0.00231 -0.00322 2.05533 A13 2.07630 0.00464 0.00000 0.00398 0.00367 2.07997 A14 2.12376 -0.00915 0.00000 -0.01120 -0.01157 2.11219 A15 2.08044 0.00410 0.00000 0.00398 0.00367 2.08411 A16 2.12283 0.00036 0.00000 -0.00178 -0.00275 2.12008 A17 2.11359 -0.00132 0.00000 -0.00277 -0.00374 2.10985 A18 2.04004 0.00004 0.00000 -0.00433 -0.00531 2.03473 D1 -3.11016 0.00113 0.00000 0.03310 0.03327 -3.07689 D2 0.10320 0.00343 0.00000 0.07736 0.07746 0.18065 D3 -0.08086 -0.00615 0.00000 -0.05294 -0.05266 -0.13352 D4 3.13250 -0.00385 0.00000 -0.00867 -0.00847 3.12403 D5 -3.10629 0.00480 0.00000 0.00078 0.00092 -3.10537 D6 -0.18655 -0.01158 0.00000 -0.08747 -0.08712 -0.27367 D7 0.10690 0.00707 0.00000 0.04501 0.04512 0.15202 D8 3.02664 -0.00931 0.00000 -0.04324 -0.04292 2.98372 D9 3.08857 -0.00172 0.00000 -0.02542 -0.02529 3.06328 D10 -0.13232 -0.00767 0.00000 -0.07301 -0.07284 -0.20516 D11 0.11833 0.00648 0.00000 0.05285 0.05269 0.17101 D12 -3.10256 0.00052 0.00000 0.00525 0.00514 -3.09742 D13 -3.11749 0.00246 0.00000 0.00685 0.00691 -3.11058 D14 0.15230 0.01121 0.00000 0.09152 0.09135 0.24365 D15 -0.05538 -0.00349 0.00000 -0.04086 -0.04075 -0.09613 D16 -3.06877 0.00526 0.00000 0.04381 0.04370 -3.02508 Item Value Threshold Converged? Maximum Force 0.017752 0.000450 NO RMS Force 0.006457 0.000300 NO Maximum Displacement 0.080542 0.001800 NO RMS Displacement 0.034080 0.001200 NO Predicted change in Energy=-1.206100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880766 -2.767461 1.616043 2 6 0 -0.314356 -3.449296 1.596135 3 1 0 0.877348 -1.704564 1.709311 4 1 0 1.818719 -3.273588 1.720299 5 1 0 -0.301722 -4.523936 1.562575 6 6 0 -1.524323 -2.791618 1.482002 7 1 0 -2.450747 -3.341821 1.501826 8 1 0 -1.584003 -1.737083 1.655955 9 6 0 -1.195151 -2.423151 -0.574341 10 6 0 -0.018175 -1.696781 -0.550518 11 1 0 -1.144813 -3.484976 -0.690872 12 1 0 -2.146327 -1.952145 -0.705503 13 1 0 -0.065436 -0.623846 -0.506859 14 6 0 1.198333 -2.323761 -0.432628 15 1 0 2.113576 -1.766106 -0.385129 16 1 0 1.288110 -3.378466 -0.577796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376085 0.000000 3 H 1.066988 2.115906 0.000000 4 H 1.070883 2.143898 1.829792 0.000000 5 H 2.118098 1.075239 3.059510 2.466681 0.000000 6 C 2.408942 1.381878 2.646011 3.386002 2.121833 7 H 3.382589 2.141171 3.714819 4.275597 2.453446 8 H 2.671770 2.132430 2.462143 3.734100 3.069123 9 C 3.037394 2.557291 3.166494 3.882271 3.126967 10 C 2.578456 2.786961 2.430812 3.319203 3.540956 11 H 3.152722 2.433379 3.608307 3.826350 2.620737 12 H 3.900975 3.300775 3.877529 4.832424 3.893695 13 H 3.161818 3.530964 2.639734 3.940990 4.421435 14 C 2.120087 2.769645 2.252629 2.433545 3.327427 15 H 2.554843 3.557159 2.432843 2.606198 4.151245 16 H 2.313479 2.701645 2.863832 2.360887 2.901871 6 7 8 9 10 6 C 0.000000 7 H 1.077673 0.000000 8 H 1.070451 1.830352 0.000000 9 C 2.114869 2.594406 2.365611 0.000000 10 C 2.756499 3.582691 2.705912 1.383276 0.000000 11 H 2.312176 2.556145 2.958989 1.069386 2.118172 12 H 2.424208 2.626056 2.436995 1.069480 2.149014 13 H 3.283771 4.136654 2.867596 2.125631 1.074862 14 C 3.361183 4.253745 3.528139 2.399735 1.373643 15 H 4.215704 5.184256 4.223618 3.378636 2.139281 16 H 3.535101 4.278460 3.991593 2.660681 2.129599 11 12 13 14 15 11 H 0.000000 12 H 1.831070 0.000000 13 H 3.063492 2.476681 0.000000 14 C 2.627822 3.376287 2.119513 0.000000 15 H 3.696632 4.275982 2.463263 1.072802 0.000000 16 H 2.437877 3.721029 3.070024 1.068427 1.821598 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 0.088919 1.493270 0.279135 2 6 0 1.114439 0.778313 -0.295977 3 1 0 -0.224669 1.256114 1.271043 4 1 0 -0.288496 2.393788 -0.160656 5 1 0 1.465191 1.061897 -1.272036 6 6 0 1.612961 -0.372277 0.284718 7 1 0 2.438712 -0.899090 -0.164705 8 1 0 1.392741 -0.599910 1.307240 9 6 0 -0.085248 -1.480019 -0.316667 10 6 0 -1.111901 -0.788397 0.300661 11 1 0 0.181430 -1.222386 -1.319710 12 1 0 0.295800 -2.397132 0.080186 13 1 0 -1.432344 -1.091144 1.280962 14 6 0 -1.623209 0.360935 -0.251151 15 1 0 -2.400015 0.918363 0.235419 16 1 0 -1.404122 0.628544 -1.262053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7901650 3.8847826 2.4839929 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 232.5100903628 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) = -231.595305234 A.U. after 12 cycles Convg = 0.8878D-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 0.001623545 -0.000099295 -0.011910401 2 6 0.007437007 -0.002050071 0.037770935 3 1 0.003005652 -0.000784389 0.021506679 4 1 0.000393613 -0.000021402 0.007979862 5 1 -0.000281861 -0.000111262 -0.001355249 6 6 0.010446381 0.003158152 -0.022090120 7 1 0.002168620 0.002748290 -0.001626706 8 1 -0.002371265 -0.001784264 0.011601540 9 6 -0.005292187 -0.000375627 0.019411426 10 6 -0.005170123 0.000851731 -0.036430620 11 1 -0.003578915 0.001856012 -0.018130106 12 1 -0.001214014 0.000413468 -0.008945669 13 1 0.000305649 0.000119664 0.001259191 14 6 -0.009995553 -0.004826746 0.017287100 15 1 0.000346807 0.000000113 -0.001279026 16 1 0.002176644 0.000905627 -0.015048835 ------------------------------------------------------------------- Cartesian Forces: Max 0.037770935 RMS 0.010971302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014214178 RMS 0.004890390 Search for a saddle point. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.06741 0.01123 0.01343 0.01620 0.01660 Eigenvalues --- 0.01961 0.02108 0.02252 0.02394 0.02546 Eigenvalues --- 0.02656 0.03164 0.03764 0.04336 0.04851 Eigenvalues --- 0.07125 0.10217 0.11109 0.11517 0.11907 Eigenvalues --- 0.12337 0.12627 0.13064 0.15410 0.15736 Eigenvalues --- 0.15938 0.18520 0.22242 0.31468 0.37239 Eigenvalues --- 0.38363 0.38711 0.38989 0.39251 0.39264 Eigenvalues --- 0.40112 0.40323 0.40407 0.40655 0.47164 Eigenvalues --- 0.50163 0.541851000.000001000.000001000.00000 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 -0.15844 0.00313 -0.00785 0.16550 0.48783 R6 R7 R8 R9 R10 1 -0.00150 -0.00214 0.13704 -0.12081 -0.01130 R11 R12 R13 R14 R15 1 -0.01528 0.01405 0.20074 0.02292 0.00231 R16 R17 R18 R19 R20 1 -0.33715 -0.01948 -0.09649 -0.26422 0.00582 R21 R22 R23 R24 R25 1 -0.02576 0.15297 0.00115 0.00570 0.00349 R26 R27 R28 A1 A2 1 -0.13355 0.00238 0.00090 0.03085 0.05813 A3 A4 A5 A6 A7 1 -0.03622 0.04407 -0.04800 -0.00354 -0.02189 A8 A9 A10 A11 A12 1 -0.04160 -0.00543 -0.01838 -0.06585 0.01490 A13 A14 A15 A16 A17 1 -0.06448 0.09166 -0.01682 -0.00159 0.02452 A18 D1 D2 D3 D4 1 0.00547 -0.11304 -0.03745 0.19772 0.27330 D5 D6 D7 D8 D9 1 0.10190 -0.15809 0.17431 -0.08568 -0.14135 D10 D11 D12 D13 D14 1 -0.04814 0.18083 0.27404 0.00586 -0.15588 D15 D16 1 0.09590 -0.06584 RFO step: Lambda0=1.737424336D-06 Lambda=-2.50900022D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02889249 RMS(Int)= 0.00077295 Iteration 2 RMS(Cart)= 0.00059205 RMS(Int)= 0.00047102 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00047102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60042 -0.00317 0.00000 0.00309 0.00310 2.60353 R2 2.01631 -0.00213 0.00000 0.00022 0.00028 2.01659 R3 2.02368 -0.00088 0.00000 0.00089 0.00082 2.02449 R4 4.87258 0.00689 0.00000 0.03426 0.03419 4.90676 R5 4.00638 -0.00943 0.00000 -0.05566 -0.05572 3.95067 R6 4.37184 0.00759 0.00000 0.04853 0.04852 4.42036 R7 2.03191 0.00015 0.00000 -0.00022 -0.00022 2.03168 R8 2.61137 -0.00162 0.00000 -0.00078 -0.00081 2.61056 R9 4.83258 0.00889 0.00000 0.05015 0.05016 4.88274 R10 4.59842 0.01421 0.00000 0.11923 0.11924 4.71766 R11 4.59357 0.01279 0.00000 0.11478 0.11472 4.70829 R12 4.25685 0.00627 0.00000 0.04150 0.04138 4.29824 R13 4.59873 0.00408 0.00000 0.02106 0.02121 4.61994 R14 2.03651 0.00184 0.00000 -0.00033 -0.00015 2.03636 R15 2.02286 -0.00159 0.00000 0.00068 0.00070 2.02356 R16 3.99652 -0.00616 0.00000 -0.04710 -0.04699 3.94954 R17 4.36938 -0.00022 0.00000 0.01464 0.01475 4.38413 R18 4.58109 0.00639 0.00000 0.03060 0.03066 4.61175 R19 4.90272 -0.00840 0.00000 -0.06074 -0.06103 4.84169 R20 4.47036 0.00486 0.00000 0.01815 0.01800 4.48836 R21 5.11343 -0.00219 0.00000 0.01025 0.01054 5.12397 R22 2.61401 -0.00426 0.00000 -0.00066 -0.00082 2.61319 R23 2.02085 -0.00138 0.00000 -0.00038 -0.00043 2.02042 R24 2.02102 -0.00078 0.00000 0.00162 0.00159 2.02261 R25 2.03120 0.00016 0.00000 -0.00011 -0.00011 2.03109 R26 2.59581 -0.00577 0.00000 0.00356 0.00365 2.59946 R27 2.02730 0.00024 0.00000 0.00064 0.00064 2.02795 R28 2.01903 -0.00173 0.00000 0.00059 0.00059 2.01963 A1 2.08526 -0.00226 0.00000 -0.00451 -0.00572 2.07955 A2 2.12694 0.00143 0.00000 -0.00608 -0.00721 2.11973 A3 2.05455 -0.00036 0.00000 -0.00472 -0.00597 2.04858 A4 2.07769 0.00099 0.00000 0.00064 0.00036 2.07805 A5 2.12448 -0.00184 0.00000 -0.00809 -0.00849 2.11599 A6 2.07530 0.00055 0.00000 0.00266 0.00233 2.07763 A7 2.10389 -0.00152 0.00000 -0.00455 -0.00532 2.09857 A8 2.09931 0.00041 0.00000 -0.00603 -0.00694 2.09237 A9 2.03985 -0.00208 0.00000 -0.00896 -0.00968 2.03017 A10 2.07513 -0.00352 0.00000 -0.00376 -0.00452 2.07060 A11 2.12656 0.00223 0.00000 -0.00512 -0.00588 2.12068 A12 2.05533 -0.00027 0.00000 -0.00704 -0.00788 2.04745 A13 2.07997 0.00277 0.00000 0.00082 0.00050 2.08047 A14 2.11219 -0.00564 0.00000 -0.00662 -0.00703 2.10515 A15 2.08411 0.00230 0.00000 0.00046 0.00015 2.08427 A16 2.12008 -0.00008 0.00000 -0.00485 -0.00600 2.11409 A17 2.10985 -0.00111 0.00000 -0.00604 -0.00719 2.10266 A18 2.03473 -0.00025 0.00000 -0.00514 -0.00634 2.02839 D1 -3.07689 0.00187 0.00000 0.03785 0.03788 -3.03901 D2 0.18065 0.00480 0.00000 0.08603 0.08598 0.26663 D3 -0.13352 -0.00532 0.00000 -0.05403 -0.05373 -0.18725 D4 3.12403 -0.00239 0.00000 -0.00585 -0.00564 3.11839 D5 -3.10537 0.00278 0.00000 -0.00768 -0.00758 -3.11295 D6 -0.27367 -0.00956 0.00000 -0.08267 -0.08241 -0.35609 D7 0.15202 0.00567 0.00000 0.04057 0.04063 0.19265 D8 2.98372 -0.00667 0.00000 -0.03442 -0.03420 2.94952 D9 3.06328 -0.00196 0.00000 -0.02795 -0.02776 3.03552 D10 -0.20516 -0.00701 0.00000 -0.07660 -0.07636 -0.28152 D11 0.17101 0.00539 0.00000 0.04753 0.04735 0.21836 D12 -3.09742 0.00034 0.00000 -0.00112 -0.00125 -3.09867 D13 -3.11058 0.00141 0.00000 0.00149 0.00161 -3.10897 D14 0.24365 0.00962 0.00000 0.09304 0.09286 0.33652 D15 -0.09613 -0.00362 0.00000 -0.04725 -0.04707 -0.14320 D16 -3.02508 0.00459 0.00000 0.04429 0.04418 -2.98090 Item Value Threshold Converged? Maximum Force 0.014214 0.000450 NO RMS Force 0.004890 0.000300 NO Maximum Displacement 0.082119 0.001800 NO RMS Displacement 0.028913 0.001200 NO Predicted change in Energy=-9.339178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896482 -2.759194 1.617911 2 6 0 -0.297410 -3.446724 1.610348 3 1 0 0.885873 -1.700669 1.752766 4 1 0 1.831358 -3.263965 1.755494 5 1 0 -0.281212 -4.520978 1.570342 6 6 0 -1.502405 -2.788167 1.459720 7 1 0 -2.428381 -3.338854 1.482569 8 1 0 -1.567802 -1.740384 1.670737 9 6 0 -1.212559 -2.420236 -0.577124 10 6 0 -0.032006 -1.700260 -0.563516 11 1 0 -1.166266 -3.477418 -0.729858 12 1 0 -2.157375 -1.942348 -0.733752 13 1 0 -0.072569 -0.627574 -0.509610 14 6 0 1.176541 -2.339254 -0.410842 15 1 0 2.095203 -1.786104 -0.369343 16 1 0 1.264328 -3.386473 -0.605342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377727 0.000000 3 H 1.067134 2.114036 0.000000 4 H 1.071315 2.141523 1.826977 0.000000 5 H 2.119695 1.075120 3.057696 2.465220 0.000000 6 C 2.404271 1.381448 2.640530 3.380509 2.122777 7 H 3.377726 2.137522 3.706876 4.269130 2.452642 8 H 2.667107 2.128178 2.455367 3.725959 3.065468 9 C 3.062862 2.583836 3.217077 3.926629 3.145177 10 C 2.596547 2.801117 2.491519 3.360819 3.545688 11 H 3.206679 2.496480 3.678523 3.899780 2.676426 12 H 3.940000 3.349242 3.937327 4.883954 3.934231 13 H 3.163734 3.534456 2.681136 3.963104 4.419086 14 C 2.090604 2.735732 2.274529 2.444768 3.287865 15 H 2.516548 3.521566 2.443998 2.601657 4.109654 16 H 2.339155 2.711446 2.923327 2.431066 2.899896 6 7 8 9 10 6 C 0.000000 7 H 1.077594 0.000000 8 H 1.070820 1.825133 0.000000 9 C 2.090005 2.562112 2.375137 0.000000 10 C 2.727471 3.551628 2.711488 1.382843 0.000000 11 H 2.319980 2.550875 2.990213 1.069161 2.114830 12 H 2.440434 2.633581 2.483939 1.070321 2.145876 13 H 3.254359 4.107269 2.868445 2.125505 1.074806 14 C 3.298072 4.192811 3.496146 2.396249 1.375576 15 H 4.158411 5.128685 4.193044 3.374401 2.137776 16 H 3.503893 4.242374 3.988873 2.658831 2.127333 11 12 13 14 15 11 H 0.000000 12 H 1.827226 0.000000 13 H 3.060440 2.474932 0.000000 14 C 2.624106 3.372952 2.121292 0.000000 15 H 3.691570 4.271022 2.461931 1.073143 0.000000 16 H 2.435480 3.716187 3.067244 1.068740 1.818579 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 0.151891 1.500254 0.274708 2 6 0 1.149607 0.740051 -0.295192 3 1 0 -0.137205 1.306579 1.283513 4 1 0 -0.156517 2.431436 -0.155990 5 1 0 1.505987 0.996893 -1.276472 6 6 0 1.562524 -0.446697 0.278853 7 1 0 2.362432 -1.015340 -0.166122 8 1 0 1.364038 -0.636143 1.313922 9 6 0 -0.151177 -1.492464 -0.302281 10 6 0 -1.148261 -0.747195 0.299926 11 1 0 0.102730 -1.281767 -1.319259 12 1 0 0.160284 -2.435697 0.096328 13 1 0 -1.479214 -1.014517 1.286950 14 6 0 -1.569184 0.438625 -0.255828 15 1 0 -2.321277 1.038230 0.220056 16 1 0 -1.373659 0.654878 -1.284036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7234270 3.9591136 2.4951059 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 232.6910644285 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) = -231.604542772 A.U. after 12 cycles Convg = 0.7534D-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 0.001334381 0.000013502 -0.010998677 2 6 0.005301876 -0.002065002 0.030431453 3 1 0.002992198 -0.000161728 0.017708848 4 1 0.000620523 0.000117227 0.005743305 5 1 -0.000229382 -0.000107743 -0.001092606 6 6 0.007054507 0.002211591 -0.016465682 7 1 0.001804492 0.002441020 -0.001644312 8 1 -0.002315621 -0.001397114 0.008691888 9 6 -0.003927547 -0.000444882 0.016007582 10 6 -0.004029459 0.001074820 -0.029520979 11 1 -0.003461430 0.001024655 -0.015091874 12 1 -0.001150565 0.000286613 -0.006323472 13 1 0.000245143 0.000117893 0.000963586 14 6 -0.006774610 -0.003615152 0.014465231 15 1 0.000433473 -0.000003515 -0.001501559 16 1 0.002102021 0.000507815 -0.011372732 ------------------------------------------------------------------- Cartesian Forces: Max 0.030431453 RMS 0.008788705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011031631 RMS 0.003623663 Search for a saddle point. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.06715 0.01147 0.01363 0.01606 0.01674 Eigenvalues --- 0.01982 0.02138 0.02259 0.02397 0.02541 Eigenvalues --- 0.02683 0.03218 0.03749 0.04328 0.04823 Eigenvalues --- 0.07057 0.10150 0.11001 0.11430 0.11856 Eigenvalues --- 0.12279 0.12577 0.12952 0.15331 0.15667 Eigenvalues --- 0.15898 0.18485 0.22179 0.31429 0.37202 Eigenvalues --- 0.38247 0.38620 0.38838 0.39232 0.39244 Eigenvalues --- 0.40063 0.40258 0.40380 0.40664 0.47135 Eigenvalues --- 0.50161 0.542171000.000001000.000001000.00000 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 -0.15748 0.00342 -0.00711 0.16420 0.49105 R6 R7 R8 R9 R10 1 -0.00221 -0.00213 0.13670 -0.11929 -0.01204 R11 R12 R13 R14 R15 1 -0.01516 0.01292 0.19959 0.02328 0.00212 R16 R17 R18 R19 R20 1 -0.33756 -0.01972 -0.09732 -0.26464 0.00585 R21 R22 R23 R24 R25 1 -0.02563 0.15184 0.00110 0.00583 0.00350 R26 R27 R28 A1 A2 1 -0.13380 0.00237 0.00116 0.03897 0.06614 A3 A4 A5 A6 A7 1 -0.02704 0.04254 -0.04801 -0.00509 -0.02741 A8 A9 A10 A11 A12 1 -0.04731 -0.01117 -0.02542 -0.07293 0.00757 A13 A14 A15 A16 A17 1 -0.06257 0.09193 -0.01470 0.00270 0.02833 A18 D1 D2 D3 D4 1 0.00992 -0.11186 -0.03695 0.19637 0.27128 D5 D6 D7 D8 D9 1 0.10231 -0.15538 0.17282 -0.08487 -0.14039 D10 D11 D12 D13 D14 1 -0.04618 0.17942 0.27363 0.00557 -0.15556 D15 D16 1 0.09525 -0.06588 RFO step: Lambda0=1.182058261D-07 Lambda=-1.75780476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.02549011 RMS(Int)= 0.00067804 Iteration 2 RMS(Cart)= 0.00052199 RMS(Int)= 0.00044581 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00044581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60353 -0.00120 0.00000 0.00461 0.00463 2.60816 R2 2.01659 -0.00094 0.00000 0.00167 0.00172 2.01831 R3 2.02449 -0.00024 0.00000 0.00176 0.00168 2.02618 R4 4.90676 0.00502 0.00000 0.03443 0.03428 4.94104 R5 3.95067 -0.00653 0.00000 -0.04814 -0.04812 3.90255 R6 4.42036 0.00543 0.00000 0.04141 0.04139 4.46175 R7 2.03168 0.00014 0.00000 -0.00009 -0.00009 2.03159 R8 2.61056 -0.00056 0.00000 0.00172 0.00174 2.61230 R9 4.88274 0.00651 0.00000 0.04686 0.04680 4.92954 R10 4.71766 0.01103 0.00000 0.12367 0.12371 4.84138 R11 4.70829 0.01017 0.00000 0.12186 0.12187 4.83015 R12 4.29824 0.00459 0.00000 0.04495 0.04483 4.34307 R13 4.61994 0.00279 0.00000 0.01643 0.01656 4.63650 R14 2.03636 0.00098 0.00000 -0.00077 -0.00063 2.03573 R15 2.02356 -0.00085 0.00000 0.00130 0.00133 2.02489 R16 3.94954 -0.00448 0.00000 -0.04358 -0.04345 3.90608 R17 4.38413 0.00040 0.00000 0.02214 0.02222 4.40634 R18 4.61175 0.00436 0.00000 0.02200 0.02210 4.63385 R19 4.84169 -0.00628 0.00000 -0.05980 -0.06003 4.78166 R20 4.48836 0.00312 0.00000 0.01363 0.01348 4.50184 R21 5.12397 -0.00079 0.00000 0.01877 0.01899 5.14296 R22 2.61319 -0.00216 0.00000 0.00137 0.00124 2.61444 R23 2.02042 -0.00062 0.00000 0.00064 0.00060 2.02102 R24 2.02261 -0.00021 0.00000 0.00241 0.00236 2.02498 R25 2.03109 0.00016 0.00000 0.00015 0.00015 2.03123 R26 2.59946 -0.00271 0.00000 0.00547 0.00556 2.60502 R27 2.02795 0.00031 0.00000 0.00108 0.00108 2.02902 R28 2.01963 -0.00069 0.00000 0.00202 0.00203 2.02165 A1 2.07955 -0.00159 0.00000 -0.00359 -0.00474 2.07480 A2 2.11973 0.00078 0.00000 -0.00804 -0.00907 2.11066 A3 2.04858 -0.00072 0.00000 -0.01027 -0.01145 2.03713 A4 2.07805 0.00072 0.00000 -0.00092 -0.00125 2.07680 A5 2.11599 -0.00148 0.00000 -0.00663 -0.00708 2.10891 A6 2.07763 0.00034 0.00000 0.00030 -0.00008 2.07756 A7 2.09857 -0.00100 0.00000 -0.00461 -0.00522 2.09335 A8 2.09237 -0.00011 0.00000 -0.00556 -0.00623 2.08614 A9 2.03017 -0.00170 0.00000 -0.01102 -0.01158 2.01859 A10 2.07060 -0.00205 0.00000 -0.00143 -0.00219 2.06842 A11 2.12068 0.00112 0.00000 -0.00804 -0.00875 2.11192 A12 2.04745 -0.00071 0.00000 -0.01111 -0.01194 2.03551 A13 2.08047 0.00154 0.00000 -0.00180 -0.00210 2.07837 A14 2.10515 -0.00333 0.00000 -0.00322 -0.00366 2.10149 A15 2.08427 0.00116 0.00000 -0.00232 -0.00262 2.08165 A16 2.11409 -0.00037 0.00000 -0.00783 -0.00895 2.10514 A17 2.10266 -0.00086 0.00000 -0.00761 -0.00874 2.09392 A18 2.02839 -0.00052 0.00000 -0.00738 -0.00859 2.01980 D1 -3.03901 0.00200 0.00000 0.03951 0.03945 -2.99956 D2 0.26663 0.00490 0.00000 0.09068 0.09054 0.35718 D3 -0.18725 -0.00429 0.00000 -0.04989 -0.04959 -0.23684 D4 3.11839 -0.00139 0.00000 0.00127 0.00151 3.11990 D5 -3.11295 0.00134 0.00000 -0.01351 -0.01344 -3.12639 D6 -0.35609 -0.00738 0.00000 -0.07888 -0.07869 -0.43478 D7 0.19265 0.00420 0.00000 0.03775 0.03779 0.23044 D8 2.94952 -0.00451 0.00000 -0.02761 -0.02746 2.92205 D9 3.03552 -0.00185 0.00000 -0.03271 -0.03250 3.00302 D10 -0.28152 -0.00590 0.00000 -0.08102 -0.08078 -0.36229 D11 0.21836 0.00412 0.00000 0.04219 0.04198 0.26034 D12 -3.09867 0.00007 0.00000 -0.00612 -0.00630 -3.10498 D13 -3.10897 0.00075 0.00000 -0.00132 -0.00115 -3.11012 D14 0.33652 0.00768 0.00000 0.08878 0.08859 0.42510 D15 -0.14320 -0.00327 0.00000 -0.04968 -0.04946 -0.19266 D16 -2.98090 0.00366 0.00000 0.04042 0.04027 -2.94063 Item Value Threshold Converged? Maximum Force 0.011032 0.000450 NO RMS Force 0.003624 0.000300 NO Maximum Displacement 0.085198 0.001800 NO RMS Displacement 0.025546 0.001200 NO Predicted change in Energy=-6.912889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910990 -2.753200 1.619416 2 6 0 -0.283963 -3.443786 1.627684 3 1 0 0.899442 -1.700229 1.797851 4 1 0 1.841498 -3.259860 1.783965 5 1 0 -0.265511 -4.517671 1.580704 6 6 0 -1.484544 -2.784563 1.440665 7 1 0 -2.409850 -3.335712 1.463815 8 1 0 -1.558553 -1.743340 1.682617 9 6 0 -1.228490 -2.419574 -0.577688 10 6 0 -0.043464 -1.705578 -0.577876 11 1 0 -1.190859 -3.471269 -0.768221 12 1 0 -2.166345 -1.932595 -0.755291 13 1 0 -0.079693 -0.633072 -0.516309 14 6 0 1.160102 -2.351141 -0.390833 15 1 0 2.079189 -1.796809 -0.361609 16 1 0 1.251850 -3.390202 -0.628392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380178 0.000000 3 H 1.068045 2.114095 0.000000 4 H 1.072207 2.139122 1.822117 0.000000 5 H 2.121087 1.075070 3.056509 2.462294 0.000000 6 C 2.402399 1.382369 2.643247 3.377325 2.123515 7 H 3.375131 2.134930 3.706454 4.264060 2.451301 8 H 2.668793 2.125820 2.461073 3.724306 3.062557 9 C 3.084792 2.608601 3.269363 3.963371 3.160379 10 C 2.614686 2.818457 2.556008 3.398112 3.551991 11 H 3.261012 2.561947 3.753753 3.969073 2.732887 12 H 3.972734 3.391995 3.996446 4.926689 3.968962 13 H 3.168235 3.540981 2.729993 3.985254 4.418382 14 C 2.065141 2.711753 2.298253 2.453532 3.257788 15 H 2.490749 3.500615 2.462599 2.607777 4.083293 16 H 2.361058 2.729738 2.977726 2.486793 2.907520 6 7 8 9 10 6 C 0.000000 7 H 1.077261 0.000000 8 H 1.071523 1.818854 0.000000 9 C 2.067009 2.530347 2.382271 0.000000 10 C 2.704705 3.525000 2.721535 1.383502 0.000000 11 H 2.331736 2.546821 3.021183 1.069477 2.114335 12 H 2.452127 2.636753 2.519648 1.071571 2.142344 13 H 3.229902 4.081028 2.873151 2.124875 1.074883 14 C 3.245981 4.141697 3.472708 2.396866 1.378516 15 H 4.113884 5.084473 4.173114 3.372723 2.135591 16 H 3.483626 4.217623 3.993906 2.663977 2.125640 11 12 13 14 15 11 H 0.000000 12 H 1.821883 0.000000 13 H 3.058352 2.469816 0.000000 14 C 2.631374 3.372426 2.122404 0.000000 15 H 3.696263 4.265909 2.457435 1.073712 0.000000 16 H 2.448051 3.718169 3.063876 1.069813 1.815093 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 0.253696 1.497591 0.269116 2 6 0 1.204239 0.669424 -0.292577 3 1 0 -0.012537 1.356640 1.293798 4 1 0 0.037315 2.457135 -0.157593 5 1 0 1.570195 0.890134 -1.279055 6 6 0 1.499719 -0.556411 0.273960 7 1 0 2.254224 -1.185310 -0.168419 8 1 0 1.319766 -0.712472 1.318673 9 6 0 -0.254370 -1.493272 -0.289948 10 6 0 -1.202332 -0.673998 0.296768 11 1 0 -0.012281 -1.337594 -1.319967 12 1 0 -0.035779 -2.461534 0.113722 13 1 0 -1.547023 -0.901278 1.289192 14 6 0 -1.504718 0.551368 -0.257620 15 1 0 -2.218787 1.202213 0.210744 16 1 0 -1.332496 0.723852 -1.299296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6734201 4.0095852 2.4986965 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 232.6894383367 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) = -231.611380777 A.U. after 13 cycles Convg = 0.9003D-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 0.000971299 0.000177670 -0.008833701 2 6 0.003468548 -0.001633175 0.022402582 3 1 0.002707385 0.000117155 0.013580806 4 1 0.000660203 0.000173273 0.003680480 5 1 -0.000186185 -0.000122750 -0.000761906 6 6 0.004359946 0.001384548 -0.011257023 7 1 0.001347679 0.001863185 -0.001410002 8 1 -0.001957927 -0.001018106 0.006009539 9 6 -0.002450975 -0.000305629 0.011963867 10 6 -0.002976667 0.000996943 -0.022170470 11 1 -0.003010557 0.000410616 -0.011695387 12 1 -0.000968288 0.000167643 -0.003950675 13 1 0.000170761 0.000128754 0.000649530 14 6 -0.004405055 -0.002555793 0.010788436 15 1 0.000449587 -0.000067393 -0.001266004 16 1 0.001820246 0.000283060 -0.007730073 ------------------------------------------------------------------- Cartesian Forces: Max 0.022402582 RMS 0.006485356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008085986 RMS 0.002539080 Search for a saddle point. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.06682 0.01154 0.01370 0.01588 0.01673 Eigenvalues --- 0.01983 0.02164 0.02265 0.02404 0.02535 Eigenvalues --- 0.02719 0.03276 0.03736 0.04319 0.04804 Eigenvalues --- 0.06965 0.10069 0.10865 0.11296 0.11805 Eigenvalues --- 0.12206 0.12532 0.12840 0.15235 0.15580 Eigenvalues --- 0.15853 0.18440 0.22091 0.31386 0.37160 Eigenvalues --- 0.38124 0.38530 0.38658 0.39220 0.39231 Eigenvalues --- 0.40014 0.40169 0.40365 0.40659 0.47108 Eigenvalues --- 0.50146 0.542211000.000001000.000001000.00000 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 -0.15649 0.00368 -0.00646 0.16270 0.49447 R6 R7 R8 R9 R10 1 -0.00288 -0.00209 0.13683 -0.11907 -0.01544 R11 R12 R13 R14 R15 1 -0.01709 0.01123 0.19860 0.02343 0.00188 R16 R17 R18 R19 R20 1 -0.33694 -0.02074 -0.09791 -0.26361 0.00585 R21 R22 R23 R24 R25 1 -0.02659 0.15101 0.00119 0.00568 0.00352 R26 R27 R28 A1 A2 1 -0.13416 0.00237 0.00118 0.04705 0.07430 A3 A4 A5 A6 A7 1 -0.01772 0.04091 -0.04783 -0.00679 -0.03225 A8 A9 A10 A11 A12 1 -0.05173 -0.01627 -0.03227 -0.07949 0.00013 A13 A14 A15 A16 A17 1 -0.06055 0.09235 -0.01262 0.00731 0.03243 A18 D1 D2 D3 D4 1 0.01466 -0.11140 -0.03774 0.19568 0.26934 D5 D6 D7 D8 D9 1 0.10258 -0.15176 0.17049 -0.08384 -0.13899 D10 D11 D12 D13 D14 1 -0.04326 0.17662 0.27234 0.00550 -0.15715 D15 D16 1 0.09535 -0.06730 RFO step: Lambda0=1.273440957D-06 Lambda=-1.09000609D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.02387163 RMS(Int)= 0.00059610 Iteration 2 RMS(Cart)= 0.00048055 RMS(Int)= 0.00038014 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00038014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60816 0.00004 0.00000 0.00539 0.00541 2.61357 R2 2.01831 -0.00026 0.00000 0.00275 0.00280 2.02111 R3 2.02618 0.00015 0.00000 0.00235 0.00228 2.02846 R4 4.94104 0.00345 0.00000 0.03584 0.03564 4.97668 R5 3.90255 -0.00431 0.00000 -0.03950 -0.03943 3.86312 R6 4.46175 0.00352 0.00000 0.03182 0.03182 4.49358 R7 2.03159 0.00015 0.00000 0.00014 0.00014 2.03173 R8 2.61230 -0.00003 0.00000 0.00386 0.00395 2.61625 R9 4.92954 0.00443 0.00000 0.04348 0.04334 4.97288 R10 4.84138 0.00809 0.00000 0.12996 0.13001 4.97138 R11 4.83015 0.00764 0.00000 0.13007 0.13013 4.96029 R12 4.34307 0.00328 0.00000 0.05107 0.05094 4.39401 R13 4.63650 0.00165 0.00000 0.00949 0.00961 4.64611 R14 2.03573 0.00045 0.00000 -0.00099 -0.00089 2.03484 R15 2.02489 -0.00039 0.00000 0.00169 0.00172 2.02660 R16 3.90608 -0.00299 0.00000 -0.04084 -0.04070 3.86539 R17 4.40634 0.00067 0.00000 0.02941 0.02943 4.43577 R18 4.63385 0.00265 0.00000 0.01064 0.01078 4.64463 R19 4.78166 -0.00429 0.00000 -0.05825 -0.05841 4.72325 R20 4.50184 0.00175 0.00000 0.00882 0.00871 4.51055 R21 5.14296 0.00010 0.00000 0.02714 0.02726 5.17021 R22 2.61444 -0.00095 0.00000 0.00319 0.00311 2.61755 R23 2.02102 -0.00007 0.00000 0.00175 0.00173 2.02275 R24 2.02498 0.00012 0.00000 0.00288 0.00280 2.02778 R25 2.03123 0.00016 0.00000 0.00036 0.00036 2.03160 R26 2.60502 -0.00092 0.00000 0.00639 0.00648 2.61150 R27 2.02902 0.00032 0.00000 0.00146 0.00146 2.03048 R28 2.02165 -0.00011 0.00000 0.00290 0.00290 2.02455 A1 2.07480 -0.00100 0.00000 -0.00193 -0.00290 2.07190 A2 2.11066 0.00033 0.00000 -0.00931 -0.01012 2.10054 A3 2.03713 -0.00086 0.00000 -0.01497 -0.01594 2.02119 A4 2.07680 0.00045 0.00000 -0.00256 -0.00292 2.07388 A5 2.10891 -0.00101 0.00000 -0.00481 -0.00527 2.10364 A6 2.07756 0.00011 0.00000 -0.00235 -0.00275 2.07481 A7 2.09335 -0.00060 0.00000 -0.00511 -0.00558 2.08778 A8 2.08614 -0.00032 0.00000 -0.00470 -0.00520 2.08094 A9 2.01859 -0.00122 0.00000 -0.01193 -0.01237 2.00622 A10 2.06842 -0.00107 0.00000 0.00023 -0.00048 2.06794 A11 2.11192 0.00046 0.00000 -0.01005 -0.01067 2.10126 A12 2.03551 -0.00084 0.00000 -0.01472 -0.01549 2.02002 A13 2.07837 0.00079 0.00000 -0.00371 -0.00399 2.07438 A14 2.10149 -0.00189 0.00000 -0.00120 -0.00165 2.09985 A15 2.08165 0.00050 0.00000 -0.00440 -0.00468 2.07697 A16 2.10514 -0.00042 0.00000 -0.00934 -0.01024 2.09490 A17 2.09392 -0.00057 0.00000 -0.00736 -0.00826 2.08566 A18 2.01980 -0.00069 0.00000 -0.01009 -0.01109 2.00871 D1 -2.99956 0.00172 0.00000 0.04031 0.04019 -2.95937 D2 0.35718 0.00413 0.00000 0.09239 0.09224 0.44941 D3 -0.23684 -0.00307 0.00000 -0.04151 -0.04123 -0.27807 D4 3.11990 -0.00065 0.00000 0.01057 0.01081 3.13071 D5 -3.12639 0.00046 0.00000 -0.01700 -0.01696 3.13984 D6 -0.43478 -0.00518 0.00000 -0.07426 -0.07413 -0.50891 D7 0.23044 0.00283 0.00000 0.03513 0.03514 0.26558 D8 2.92205 -0.00281 0.00000 -0.02212 -0.02204 2.90001 D9 3.00302 -0.00153 0.00000 -0.03824 -0.03804 2.96498 D10 -0.36229 -0.00454 0.00000 -0.08612 -0.08592 -0.44822 D11 0.26034 0.00280 0.00000 0.03446 0.03421 0.29455 D12 -3.10498 -0.00021 0.00000 -0.01343 -0.01367 -3.11865 D13 -3.11012 0.00046 0.00000 -0.00023 -0.00005 -3.11017 D14 0.42510 0.00553 0.00000 0.08047 0.08027 0.50537 D15 -0.19266 -0.00252 0.00000 -0.04812 -0.04792 -0.24058 D16 -2.94063 0.00255 0.00000 0.03259 0.03240 -2.90823 Item Value Threshold Converged? Maximum Force 0.008086 0.000450 NO RMS Force 0.002539 0.000300 NO Maximum Displacement 0.088780 0.001800 NO RMS Displacement 0.023957 0.001200 NO Predicted change in Energy=-4.660181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924451 -2.747592 1.621735 2 6 0 -0.272803 -3.439517 1.646731 3 1 0 0.918134 -1.701613 1.844831 4 1 0 1.850333 -3.258867 1.804915 5 1 0 -0.252312 -4.513070 1.591960 6 6 0 -1.470235 -2.781382 1.423697 7 1 0 -2.393690 -3.334785 1.444925 8 1 0 -1.556793 -1.746526 1.691447 9 6 0 -1.243317 -2.420246 -0.576816 10 6 0 -0.052848 -1.712339 -0.593822 11 1 0 -1.219232 -3.465156 -0.807738 12 1 0 -2.174054 -1.921923 -0.768771 13 1 0 -0.085978 -0.639881 -0.526576 14 6 0 1.147426 -2.360746 -0.373180 15 1 0 2.065410 -1.802529 -0.358664 16 1 0 1.247311 -3.392428 -0.644175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383041 0.000000 3 H 1.069524 2.116101 0.000000 4 H 1.073413 2.136671 1.815387 0.000000 5 H 2.121927 1.075145 3.055843 2.457538 0.000000 6 C 2.403099 1.384460 2.654725 3.376313 2.123768 7 H 3.374333 2.133039 3.714210 4.259940 2.448566 8 H 2.676484 2.125288 2.480082 3.729418 3.060284 9 C 3.104835 2.631535 3.324557 3.993320 3.172633 10 C 2.633544 2.837534 2.624871 3.430421 3.558304 11 H 3.318527 2.630743 3.835954 4.036179 2.791346 12 H 3.999623 3.428192 4.054760 4.960541 3.997523 13 H 3.174689 3.549103 2.785514 4.005526 4.417857 14 C 2.044274 2.694594 2.325211 2.458617 3.233194 15 H 2.473239 3.488349 2.486326 2.616917 4.064949 16 H 2.377899 2.749766 3.026940 2.525770 2.916335 6 7 8 9 10 6 C 0.000000 7 H 1.076789 0.000000 8 H 1.072432 1.812109 0.000000 9 C 2.045474 2.499435 2.386878 0.000000 10 C 2.687419 3.502622 2.735960 1.385149 0.000000 11 H 2.347307 2.543785 3.051814 1.070394 2.116265 12 H 2.457834 2.635312 2.542529 1.073053 2.138702 13 H 3.210259 4.058923 2.882289 2.124066 1.075075 14 C 3.202788 4.098019 3.457275 2.400137 1.381945 15 H 4.078695 5.048199 4.162505 3.372957 2.133179 16 H 3.469082 4.198160 4.003389 2.674491 2.125005 11 12 13 14 15 11 H 0.000000 12 H 1.815150 0.000000 13 H 3.057040 2.462185 0.000000 14 C 2.647571 3.373616 2.122779 0.000000 15 H 3.708756 4.260927 2.451207 1.074482 0.000000 16 H 2.473029 3.726077 3.060720 1.071347 1.810686 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 0.419309 1.471088 0.263692 2 6 0 1.280198 0.540127 -0.288562 3 1 0 0.177278 1.394261 1.302634 4 1 0 0.333087 2.451425 -0.164934 5 1 0 1.658885 0.708706 -1.280587 6 6 0 1.403847 -0.721066 0.268961 7 1 0 2.077312 -1.435050 -0.173924 8 1 0 1.239116 -0.846936 1.321164 9 6 0 -0.419708 -1.468652 -0.278510 10 6 0 -1.277549 -0.542722 0.291929 11 1 0 -0.192614 -1.379822 -1.320758 12 1 0 -0.332892 -2.455054 0.134910 13 1 0 -1.640049 -0.716716 1.288978 14 6 0 -1.408324 0.718327 -0.258002 15 1 0 -2.053067 1.442586 0.204889 16 1 0 -1.253687 0.853980 -1.309415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6366873 4.0396473 2.4964672 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 232.5451634715 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) = -231.615994224 A.U. after 14 cycles Convg = 0.2637D-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 0.000541964 0.000163016 -0.005774537 2 6 0.002047464 -0.000984198 0.014264420 3 1 0.002092225 0.000258248 0.009153295 4 1 0.000523983 0.000107904 0.001908964 5 1 -0.000134771 -0.000133481 -0.000394225 6 6 0.002233036 0.000710950 -0.006753333 7 1 0.000832132 0.001151960 -0.000979121 8 1 -0.001353618 -0.000644073 0.003613780 9 6 -0.001211670 -0.000151693 0.007764873 10 6 -0.001887879 0.000672059 -0.014579767 11 1 -0.002261377 -0.000001834 -0.007975826 12 1 -0.000695356 0.000117799 -0.001986606 13 1 0.000106169 0.000133117 0.000323019 14 6 -0.002478135 -0.001446174 0.006631466 15 1 0.000357206 -0.000102726 -0.000809206 16 1 0.001288627 0.000149126 -0.004407196 ------------------------------------------------------------------- Cartesian Forces: Max 0.014579767 RMS 0.004157863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005231407 RMS 0.001570598 Search for a saddle point. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.06647 0.01156 0.01374 0.01559 0.01662 Eigenvalues --- 0.01977 0.02177 0.02264 0.02413 0.02527 Eigenvalues --- 0.02747 0.03315 0.03723 0.04308 0.04787 Eigenvalues --- 0.06865 0.09974 0.10705 0.11119 0.11764 Eigenvalues --- 0.12129 0.12488 0.12738 0.15128 0.15478 Eigenvalues --- 0.15818 0.18398 0.21991 0.31337 0.37116 Eigenvalues --- 0.38007 0.38447 0.38479 0.39208 0.39223 Eigenvalues --- 0.39959 0.40068 0.40356 0.40645 0.47083 Eigenvalues --- 0.50103 0.542081000.000001000.000001000.00000 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 -0.15552 0.00386 -0.00593 0.16172 0.49647 R6 R7 R8 R9 R10 1 -0.00240 -0.00207 0.13725 -0.11876 -0.01714 R11 R12 R13 R14 R15 1 -0.01713 0.01048 0.19842 0.02341 0.00167 R16 R17 R18 R19 R20 1 -0.33702 -0.02167 -0.09783 -0.26346 0.00620 R21 R22 R23 R24 R25 1 -0.02788 0.15046 0.00130 0.00539 0.00353 R26 R27 R28 A1 A2 1 -0.13453 0.00236 0.00109 0.05444 0.08137 A3 A4 A5 A6 A7 1 -0.00912 0.03907 -0.04763 -0.00854 -0.03668 A8 A9 A10 A11 A12 1 -0.05532 -0.02112 -0.03889 -0.08592 -0.00735 A13 A14 A15 A16 A17 1 -0.05866 0.09299 -0.01069 0.01137 0.03594 A18 D1 D2 D3 D4 1 0.01909 -0.11017 -0.03652 0.19376 0.26742 D5 D6 D7 D8 D9 1 0.10220 -0.15005 0.16871 -0.08354 -0.13813 D10 D11 D12 D13 D14 1 -0.04195 0.17440 0.27057 0.00533 -0.15702 D15 D16 1 0.09429 -0.06806 RFO step: Lambda0=7.442268980D-07 Lambda=-5.33653146D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.02362493 RMS(Int)= 0.00054359 Iteration 2 RMS(Cart)= 0.00047997 RMS(Int)= 0.00029402 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61357 0.00052 0.00000 0.00594 0.00596 2.61953 R2 2.02111 0.00015 0.00000 0.00372 0.00378 2.02489 R3 2.02846 0.00027 0.00000 0.00253 0.00247 2.03093 R4 4.97668 0.00213 0.00000 0.03808 0.03785 5.01453 R5 3.86312 -0.00233 0.00000 -0.03035 -0.03026 3.83285 R6 4.49358 0.00187 0.00000 0.02043 0.02050 4.51408 R7 2.03173 0.00015 0.00000 0.00046 0.00046 2.03219 R8 2.61625 0.00017 0.00000 0.00507 0.00521 2.62146 R9 4.97288 0.00262 0.00000 0.04164 0.04143 5.01431 R10 4.97138 0.00523 0.00000 0.13692 0.13696 5.10834 R11 4.96029 0.00506 0.00000 0.13906 0.13915 5.09944 R12 4.39401 0.00212 0.00000 0.05871 0.05856 4.45257 R13 4.64611 0.00080 0.00000 0.00210 0.00221 4.64832 R14 2.03484 0.00016 0.00000 -0.00108 -0.00102 2.03382 R15 2.02660 -0.00012 0.00000 0.00184 0.00186 2.02846 R16 3.86539 -0.00174 0.00000 -0.03396 -0.03382 3.83157 R17 4.43577 0.00065 0.00000 0.03740 0.03733 4.47310 R18 4.64463 0.00130 0.00000 -0.00098 -0.00079 4.64384 R19 4.72325 -0.00248 0.00000 -0.05029 -0.05039 4.67286 R20 4.51055 0.00074 0.00000 0.00441 0.00437 4.51491 R21 5.17021 0.00053 0.00000 0.03531 0.03533 5.20554 R22 2.61755 -0.00023 0.00000 0.00420 0.00417 2.62172 R23 2.02275 0.00029 0.00000 0.00294 0.00297 2.02572 R24 2.02778 0.00027 0.00000 0.00304 0.00293 2.03070 R25 2.03160 0.00015 0.00000 0.00058 0.00058 2.03218 R26 2.61150 -0.00005 0.00000 0.00701 0.00709 2.61859 R27 2.03048 0.00024 0.00000 0.00159 0.00159 2.03207 R28 2.02455 0.00013 0.00000 0.00319 0.00315 2.02771 A1 2.07190 -0.00048 0.00000 0.00031 -0.00044 2.07146 A2 2.10054 0.00005 0.00000 -0.01062 -0.01120 2.08934 A3 2.02119 -0.00073 0.00000 -0.01772 -0.01846 2.00273 A4 2.07388 0.00023 0.00000 -0.00443 -0.00476 2.06912 A5 2.10364 -0.00057 0.00000 -0.00212 -0.00254 2.10110 A6 2.07481 -0.00005 0.00000 -0.00498 -0.00533 2.06948 A7 2.08778 -0.00028 0.00000 -0.00549 -0.00583 2.08195 A8 2.08094 -0.00038 0.00000 -0.00354 -0.00386 2.07709 A9 2.00622 -0.00069 0.00000 -0.01149 -0.01183 1.99439 A10 2.06794 -0.00042 0.00000 0.00218 0.00159 2.06953 A11 2.10126 0.00007 0.00000 -0.01109 -0.01152 2.08974 A12 2.02002 -0.00071 0.00000 -0.01713 -0.01775 2.00227 A13 2.07438 0.00032 0.00000 -0.00510 -0.00534 2.06904 A14 2.09985 -0.00089 0.00000 0.00047 0.00003 2.09988 A15 2.07697 0.00009 0.00000 -0.00627 -0.00654 2.07043 A16 2.09490 -0.00030 0.00000 -0.00927 -0.00988 2.08501 A17 2.08566 -0.00030 0.00000 -0.00633 -0.00691 2.07875 A18 2.00871 -0.00062 0.00000 -0.01143 -0.01214 1.99657 D1 -2.95937 0.00122 0.00000 0.04226 0.04215 -2.91722 D2 0.44941 0.00291 0.00000 0.09193 0.09181 0.54122 D3 -0.27807 -0.00178 0.00000 -0.03007 -0.02983 -0.30790 D4 3.13071 -0.00009 0.00000 0.01960 0.01983 -3.13265 D5 3.13984 -0.00001 0.00000 -0.01868 -0.01868 3.12117 D6 -0.50891 -0.00314 0.00000 -0.06663 -0.06655 -0.57546 D7 0.26558 0.00164 0.00000 0.03093 0.03091 0.29648 D8 2.90001 -0.00150 0.00000 -0.01701 -0.01697 2.88304 D9 2.96498 -0.00111 0.00000 -0.04404 -0.04390 2.92108 D10 -0.44822 -0.00308 0.00000 -0.09033 -0.09022 -0.53844 D11 0.29455 0.00158 0.00000 0.02167 0.02143 0.31598 D12 -3.11865 -0.00038 0.00000 -0.02462 -0.02489 3.13965 D13 -3.11017 0.00034 0.00000 0.00240 0.00255 -3.10762 D14 0.50537 0.00339 0.00000 0.06942 0.06922 0.57459 D15 -0.24058 -0.00159 0.00000 -0.04377 -0.04362 -0.28420 D16 -2.90823 0.00146 0.00000 0.02325 0.02305 -2.88518 Item Value Threshold Converged? Maximum Force 0.005231 0.000450 NO RMS Force 0.001571 0.000300 NO Maximum Displacement 0.092349 0.001800 NO RMS Displacement 0.023751 0.001200 NO Predicted change in Energy=-2.589360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936827 -2.741056 1.625322 2 6 0 -0.263344 -3.433472 1.666326 3 1 0 0.941575 -1.703697 1.893700 4 1 0 1.857986 -3.259935 1.818336 5 1 0 -0.239896 -4.506795 1.603973 6 6 0 -1.459598 -2.779913 1.409015 7 1 0 -2.379261 -3.338673 1.426966 8 1 0 -1.562861 -1.750874 1.696480 9 6 0 -1.256798 -2.421163 -0.576242 10 6 0 -0.060095 -1.720175 -0.611956 11 1 0 -1.252191 -3.457723 -0.849422 12 1 0 -2.180695 -1.908735 -0.772716 13 1 0 -0.090529 -0.647531 -0.541535 14 6 0 1.138048 -2.368429 -0.358234 15 1 0 2.054317 -1.805604 -0.358506 16 1 0 1.248315 -3.394825 -0.651006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386194 0.000000 3 H 1.071524 2.120295 0.000000 4 H 1.074720 2.133838 1.807585 0.000000 5 H 2.122019 1.075388 3.055678 2.449840 0.000000 6 C 2.406482 1.387218 2.675592 3.377030 2.123159 7 H 3.375342 2.131522 3.730809 4.256011 2.443916 8 H 2.689603 2.126214 2.512633 3.740896 3.058413 9 C 3.124293 2.653457 3.383521 4.017390 3.183911 10 C 2.653576 2.857843 2.698505 3.457776 3.564817 11 H 3.380794 2.703219 3.926058 4.102347 2.853846 12 H 4.020235 3.456875 4.111009 4.985001 4.020605 13 H 3.183328 3.558930 2.847999 4.023724 4.418080 14 C 2.028259 2.682734 2.356200 2.459787 3.212724 15 H 2.461590 3.481588 2.514163 2.625313 4.051070 16 H 2.388746 2.767063 3.070754 2.547066 2.921674 6 7 8 9 10 6 C 0.000000 7 H 1.076250 0.000000 8 H 1.073415 1.805616 0.000000 9 C 2.027579 2.472771 2.389190 0.000000 10 C 2.676934 3.486441 2.754655 1.387356 0.000000 11 H 2.367061 2.542912 3.080822 1.071963 2.120509 12 H 2.457413 2.631113 2.550209 1.074603 2.135028 13 H 3.197819 4.044198 2.897212 2.123006 1.075383 14 C 3.168636 4.061992 3.449367 2.405326 1.385697 15 H 4.052284 5.019445 4.160521 3.374878 2.131261 16 H 3.457542 4.180961 4.014471 2.688717 2.125539 11 12 13 14 15 11 H 0.000000 12 H 1.807586 0.000000 13 H 3.056375 2.452117 0.000000 14 C 2.672278 3.375970 2.122378 0.000000 15 H 3.728738 4.256470 2.444380 1.075323 0.000000 16 H 2.509154 3.739170 3.058122 1.073016 1.805773 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 0.676674 1.383815 0.259376 2 6 0 1.366397 0.310861 -0.283379 3 1 0 0.468592 1.382840 1.310501 4 1 0 0.780919 2.360084 -0.177722 5 1 0 1.757267 0.402726 -1.280997 6 6 0 1.233855 -0.957272 0.263105 7 1 0 1.762701 -1.781135 -0.183981 8 1 0 1.078309 -1.054671 1.320714 9 6 0 -0.676321 -1.382621 -0.267351 10 6 0 -1.364072 -0.312101 0.285588 11 1 0 -0.475513 -1.374235 -1.320304 12 1 0 -0.779982 -2.361993 0.162599 13 1 0 -1.745640 -0.408163 1.286401 14 6 0 -1.237403 0.956329 -0.257731 15 1 0 -1.751810 1.781874 0.200725 16 1 0 -1.089628 1.058602 -1.315590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102927 4.0496197 2.4883688 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 232.2577074611 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) = -231.618561474 A.U. after 14 cycles Convg = 0.5628D-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 0.000142380 0.000004442 -0.002423145 2 6 0.000889139 -0.000306144 0.006469520 3 1 0.001145668 0.000317423 0.004531267 4 1 0.000298736 -0.000038910 0.000553368 5 1 -0.000072350 -0.000117571 -0.000054721 6 6 0.000820481 0.000208865 -0.002902426 7 1 0.000299644 0.000421227 -0.000485868 8 1 -0.000602537 -0.000290436 0.001577654 9 6 -0.000412768 -0.000046139 0.003625597 10 6 -0.000835984 0.000265983 -0.006942992 11 1 -0.001224996 -0.000198818 -0.003997393 12 1 -0.000323486 0.000142244 -0.000634491 13 1 0.000045814 0.000114531 0.000034340 14 6 -0.000962563 -0.000482621 0.002642551 15 1 0.000175562 -0.000069326 -0.000322780 16 1 0.000617259 0.000075251 -0.001670481 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942992 RMS 0.001911539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002467802 RMS 0.000713189 Search for a saddle point. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.06611 0.01154 0.01366 0.01542 0.01656 Eigenvalues --- 0.01965 0.02179 0.02253 0.02422 0.02518 Eigenvalues --- 0.02766 0.03335 0.03708 0.04295 0.04757 Eigenvalues --- 0.06764 0.09870 0.10534 0.10912 0.11732 Eigenvalues --- 0.12063 0.12440 0.12655 0.15019 0.15368 Eigenvalues --- 0.15788 0.18359 0.21879 0.31288 0.37077 Eigenvalues --- 0.37905 0.38310 0.38401 0.39195 0.39219 Eigenvalues --- 0.39860 0.40003 0.40349 0.40618 0.47057 Eigenvalues --- 0.50038 0.541721000.000001000.000001000.00000 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 -0.15448 0.00392 -0.00551 0.16147 0.49725 R6 R7 R8 R9 R10 1 -0.00146 -0.00207 0.13795 -0.11810 -0.01588 R11 R12 R13 R14 R15 1 -0.01446 0.01142 0.19865 0.02323 0.00149 R16 R17 R18 R19 R20 1 -0.33777 -0.02194 -0.09772 -0.26441 0.00690 R21 R22 R23 R24 R25 1 -0.02893 0.15015 0.00145 0.00506 0.00354 R26 R27 R28 A1 A2 1 -0.13473 0.00235 0.00105 0.06095 0.08715 A3 A4 A5 A6 A7 1 -0.00190 0.03704 -0.04741 -0.01037 -0.04063 A8 A9 A10 A11 A12 1 -0.05801 -0.02572 -0.04487 -0.09176 -0.01451 A13 A14 A15 A16 A17 1 -0.05699 0.09371 -0.00902 0.01446 0.03860 A18 D1 D2 D3 D4 1 0.02268 -0.10811 -0.03314 0.19098 0.26596 D5 D6 D7 D8 D9 1 0.10113 -0.15032 0.16766 -0.08380 -0.13814 D10 D11 D12 D13 D14 1 -0.04276 0.17281 0.26820 0.00513 -0.15504 D15 D16 1 0.09201 -0.06816 RFO step: Lambda0=7.086880932D-08 Lambda=-1.41065214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02209779 RMS(Int)= 0.00041123 Iteration 2 RMS(Cart)= 0.00041085 RMS(Int)= 0.00016116 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61953 0.00040 0.00000 0.00563 0.00564 2.62517 R2 2.02489 0.00033 0.00000 0.00431 0.00436 2.02925 R3 2.03093 0.00022 0.00000 0.00221 0.00216 2.03309 R4 5.01453 0.00100 0.00000 0.03724 0.03708 5.05161 R5 3.83285 -0.00072 0.00000 -0.01776 -0.01768 3.81518 R6 4.51408 0.00060 0.00000 0.00732 0.00742 4.52149 R7 2.03219 0.00012 0.00000 0.00073 0.00073 2.03292 R8 2.62146 0.00008 0.00000 0.00436 0.00450 2.62596 R9 5.01431 0.00111 0.00000 0.03835 0.03817 5.05248 R10 5.10834 0.00247 0.00000 0.12736 0.12737 5.23571 R11 5.09944 0.00245 0.00000 0.13134 0.13140 5.23083 R12 4.45257 0.00104 0.00000 0.05935 0.05923 4.51181 R13 4.64832 0.00027 0.00000 -0.00474 -0.00467 4.64365 R14 2.03382 0.00010 0.00000 -0.00070 -0.00068 2.03314 R15 2.02846 0.00000 0.00000 0.00156 0.00155 2.03001 R16 3.83157 -0.00072 0.00000 -0.01819 -0.01809 3.81348 R17 4.47310 0.00039 0.00000 0.04114 0.04103 4.51413 R18 4.64384 0.00045 0.00000 -0.00486 -0.00469 4.63914 R19 4.67286 -0.00098 0.00000 -0.03084 -0.03088 4.64198 R20 4.51491 0.00014 0.00000 0.00259 0.00264 4.51755 R21 5.20554 0.00048 0.00000 0.03779 0.03774 5.24328 R22 2.62172 0.00010 0.00000 0.00375 0.00376 2.62548 R23 2.02572 0.00040 0.00000 0.00369 0.00375 2.02947 R24 2.03070 0.00020 0.00000 0.00248 0.00238 2.03308 R25 2.03218 0.00012 0.00000 0.00075 0.00075 2.03293 R26 2.61859 0.00015 0.00000 0.00657 0.00663 2.62521 R27 2.03207 0.00011 0.00000 0.00131 0.00131 2.03337 R28 2.02771 0.00013 0.00000 0.00255 0.00249 2.03020 A1 2.07146 -0.00011 0.00000 0.00264 0.00223 2.07369 A2 2.08934 -0.00007 0.00000 -0.01036 -0.01065 2.07869 A3 2.00273 -0.00036 0.00000 -0.01598 -0.01636 1.98637 A4 2.06912 0.00009 0.00000 -0.00541 -0.00560 2.06352 A5 2.10110 -0.00024 0.00000 0.00109 0.00086 2.10196 A6 2.06948 -0.00009 0.00000 -0.00605 -0.00626 2.06323 A7 2.08195 -0.00006 0.00000 -0.00464 -0.00481 2.07714 A8 2.07709 -0.00033 0.00000 -0.00223 -0.00233 2.07475 A9 1.99439 -0.00020 0.00000 -0.00838 -0.00855 1.98584 A10 2.06953 -0.00005 0.00000 0.00414 0.00380 2.07333 A11 2.08974 -0.00015 0.00000 -0.01085 -0.01104 2.07870 A12 2.00227 -0.00035 0.00000 -0.01515 -0.01549 1.98678 A13 2.06904 0.00004 0.00000 -0.00536 -0.00549 2.06355 A14 2.09988 -0.00021 0.00000 0.00231 0.00202 2.10190 A15 2.07043 -0.00009 0.00000 -0.00690 -0.00707 2.06336 A16 2.08501 -0.00014 0.00000 -0.00726 -0.00755 2.07747 A17 2.07875 -0.00009 0.00000 -0.00416 -0.00439 2.07435 A18 1.99657 -0.00034 0.00000 -0.00960 -0.00993 1.98664 D1 -2.91722 0.00062 0.00000 0.04052 0.04046 -2.87676 D2 0.54122 0.00145 0.00000 0.07833 0.07828 0.61950 D3 -0.30790 -0.00061 0.00000 -0.01280 -0.01267 -0.32057 D4 -3.13265 0.00023 0.00000 0.02501 0.02515 -3.10750 D5 3.12117 -0.00016 0.00000 -0.01658 -0.01659 3.10458 D6 -0.57546 -0.00136 0.00000 -0.04903 -0.04900 -0.62446 D7 0.29648 0.00065 0.00000 0.02112 0.02111 0.31759 D8 2.88304 -0.00056 0.00000 -0.01132 -0.01130 2.87174 D9 2.92108 -0.00064 0.00000 -0.04510 -0.04507 2.87601 D10 -0.53844 -0.00155 0.00000 -0.08144 -0.08146 -0.61990 D11 0.31598 0.00057 0.00000 0.00376 0.00359 0.31957 D12 3.13965 -0.00034 0.00000 -0.03258 -0.03280 3.10685 D13 -3.10762 0.00021 0.00000 0.00404 0.00412 -3.10349 D14 0.57459 0.00147 0.00000 0.04949 0.04935 0.62394 D15 -0.28420 -0.00068 0.00000 -0.03205 -0.03198 -0.31618 D16 -2.88518 0.00058 0.00000 0.01340 0.01325 -2.87193 Item Value Threshold Converged? Maximum Force 0.002468 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.085294 0.001800 NO RMS Displacement 0.022236 0.001200 NO Predicted change in Energy=-7.555587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946805 -2.734007 1.630430 2 6 0 -0.256051 -3.426939 1.683404 3 1 0 0.965657 -1.705590 1.938836 4 1 0 1.863921 -3.262273 1.823614 5 1 0 -0.228410 -4.500251 1.616092 6 6 0 -1.453329 -2.781469 1.399006 7 1 0 -2.367799 -3.348109 1.413252 8 1 0 -1.573992 -1.756766 1.698012 9 6 0 -1.267706 -2.421158 -0.577878 10 6 0 -0.064862 -1.727825 -0.630127 11 1 0 -1.286183 -3.449039 -0.888496 12 1 0 -2.185044 -1.892617 -0.769222 13 1 0 -0.092676 -0.654607 -0.561308 14 6 0 1.132261 -2.373436 -0.347339 15 1 0 2.046822 -1.806664 -0.359872 16 1 0 1.252388 -3.397851 -0.647905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389181 0.000000 3 H 1.073831 2.126232 0.000000 4 H 1.075865 2.130975 1.800948 0.000000 5 H 2.121545 1.075776 3.056156 2.439980 0.000000 6 C 2.411732 1.389600 2.701930 3.378699 2.121736 7 H 3.378001 2.130417 3.753138 4.252437 2.438353 8 H 2.704438 2.127595 2.551555 3.755206 3.056798 9 C 3.143018 2.673657 3.440029 4.035062 3.196290 10 C 2.673199 2.876799 2.768038 3.477870 3.571918 11 H 3.441292 2.770619 4.013004 4.160958 2.914943 12 H 4.034197 3.477145 4.158783 4.999287 4.039542 13 H 3.195018 3.570889 2.911246 4.039312 4.421365 14 C 2.018905 2.676042 2.387545 2.457315 3.198411 15 H 2.455872 3.479008 2.542280 2.630563 4.041847 16 H 2.392672 2.776911 3.104382 2.549658 2.921255 6 7 8 9 10 6 C 0.000000 7 H 1.075890 0.000000 8 H 1.074235 1.800997 0.000000 9 C 2.018006 2.456429 2.390586 0.000000 10 C 2.674955 3.479115 2.774624 1.389344 0.000000 11 H 2.388776 2.545216 3.104294 1.073948 2.126254 12 H 2.454929 2.629649 2.545404 1.075861 2.131121 13 H 3.196521 4.041043 2.917803 2.121714 1.075781 14 C 3.146663 4.037337 3.447832 2.411487 1.389203 15 H 4.036700 5.000890 4.165053 3.378051 2.130367 16 H 3.448285 4.166125 4.023047 2.703647 2.127076 11 12 13 14 15 11 H 0.000000 12 H 1.801285 0.000000 13 H 3.056200 2.440061 0.000000 14 C 2.701600 3.378415 2.121467 0.000000 15 H 3.753100 4.252487 2.438291 1.076016 0.000000 16 H 2.550460 3.754516 3.056482 1.074335 1.801656 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 0.951148 -1.224344 -0.257111 2 6 0 1.411242 -0.027832 0.278144 3 1 0 0.791300 -1.289636 -1.316968 4 1 0 1.258282 -2.151635 0.193760 5 1 0 1.802603 -0.035762 1.280175 6 6 0 1.000002 1.186894 -0.256936 7 1 0 1.343230 2.099952 0.197001 8 1 0 0.847047 1.261310 -1.317618 9 6 0 -0.951017 1.224262 0.257340 10 6 0 -1.410627 0.027675 -0.278583 11 1 0 -0.793425 1.289428 1.317662 12 1 0 -1.256590 2.151561 -0.194566 13 1 0 -1.800574 0.035605 -1.281172 14 6 0 -1.000762 -1.186712 0.257291 15 1 0 -1.342512 -2.100057 -0.197480 16 1 0 -0.849281 -1.260420 1.318336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923181 4.0404082 2.4751817 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 231.8531575940 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) = -231.619315628 A.U. after 12 cycles Convg = 0.6621D-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 -0.000094621 -0.000115708 0.000129797 2 6 0.000006021 0.000160190 0.000272151 3 1 0.000065355 0.000193855 0.000403445 4 1 0.000029557 -0.000147053 -0.000133014 5 1 -0.000004878 -0.000037568 0.000111718 6 6 0.000201900 -0.000038252 -0.000009074 7 1 -0.000055125 -0.000093027 -0.000099635 8 1 0.000039336 -0.000020207 0.000106307 9 6 -0.000023713 -0.000001164 0.000171556 10 6 0.000029576 -0.000039385 -0.000420632 11 1 -0.000105549 -0.000138912 -0.000328965 12 1 -0.000007085 0.000124816 -0.000013086 13 1 -0.000009205 0.000036326 -0.000077519 14 6 -0.000071292 0.000046713 -0.000182474 15 1 -0.000025204 0.000000855 0.000021326 16 1 0.000024927 0.000068521 0.000048098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420632 RMS 0.000136578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188609 RMS 0.000086632 Search for a saddle point. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.06582 0.01150 0.01345 0.01547 0.01648 Eigenvalues --- 0.01953 0.02173 0.02243 0.02432 0.02509 Eigenvalues --- 0.02774 0.03341 0.03692 0.04280 0.04721 Eigenvalues --- 0.06684 0.09776 0.10390 0.10724 0.11713 Eigenvalues --- 0.12019 0.12396 0.12598 0.14931 0.15274 Eigenvalues --- 0.15760 0.18326 0.21770 0.31247 0.37055 Eigenvalues --- 0.37831 0.38201 0.38378 0.39180 0.39216 Eigenvalues --- 0.39734 0.39987 0.40342 0.40581 0.47032 Eigenvalues --- 0.49980 0.541251000.000001000.000001000.00000 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 -0.15348 0.00393 -0.00525 0.16179 0.49775 R6 R7 R8 R9 R10 1 -0.00118 -0.00205 0.13867 -0.11720 -0.01302 R11 R12 R13 R14 R15 1 -0.01084 0.01362 0.19891 0.02301 0.00131 R16 R17 R18 R19 R20 1 -0.33823 -0.02174 -0.09784 -0.26522 0.00772 R21 R22 R23 R24 R25 1 -0.02947 0.15005 0.00172 0.00483 0.00355 R26 R27 R28 A1 A2 1 -0.13469 0.00237 0.00115 0.06597 0.09111 A3 A4 A5 A6 A7 1 0.00303 0.03526 -0.04698 -0.01199 -0.04345 A8 A9 A10 A11 A12 1 -0.05957 -0.02912 -0.04925 -0.09612 -0.02004 A13 A14 A15 A16 A17 1 -0.05578 0.09435 -0.00786 0.01638 0.04030 A18 D1 D2 D3 D4 1 0.02498 -0.10600 -0.02955 0.18896 0.26542 D5 D6 D7 D8 D9 1 0.09995 -0.15119 0.16699 -0.08414 -0.13879 D10 D11 D12 D13 D14 1 -0.04461 0.17143 0.26561 0.00519 -0.15270 D15 D16 1 0.08985 -0.06805 RFO step: Lambda0=4.056722345D-07 Lambda=-1.29083713D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00278316 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62517 -0.00009 0.00000 0.00052 0.00052 2.62569 R2 2.02925 0.00019 0.00000 0.00078 0.00078 2.03003 R3 2.03309 0.00005 0.00000 0.00021 0.00021 2.03330 R4 5.05161 0.00009 0.00000 0.00564 0.00564 5.05725 R5 3.81518 0.00017 0.00000 0.00134 0.00134 3.81652 R6 4.52149 -0.00009 0.00000 -0.00170 -0.00170 4.51979 R7 2.03292 0.00003 0.00000 0.00016 0.00016 2.03308 R8 2.62596 -0.00019 0.00000 -0.00038 -0.00038 2.62558 R9 5.05248 0.00004 0.00000 0.00556 0.00556 5.05804 R10 5.23571 0.00015 0.00000 0.01175 0.01175 5.24746 R11 5.23083 0.00019 0.00000 0.01496 0.01496 5.24580 R12 4.51181 0.00011 0.00000 0.00718 0.00718 4.51898 R13 4.64365 0.00004 0.00000 -0.00104 -0.00104 4.64261 R14 2.03314 0.00011 0.00000 0.00017 0.00018 2.03331 R15 2.03001 -0.00001 0.00000 0.00007 0.00007 2.03008 R16 3.81348 0.00000 0.00000 0.00401 0.00401 3.81749 R17 4.51413 0.00003 0.00000 0.00586 0.00586 4.52000 R18 4.63914 0.00009 0.00000 0.00316 0.00316 4.64231 R19 4.64198 -0.00003 0.00000 0.00205 0.00205 4.64403 R20 4.51755 0.00000 0.00000 0.00210 0.00210 4.51965 R21 5.24328 0.00005 0.00000 0.00448 0.00448 5.24776 R22 2.62548 0.00005 0.00000 -0.00005 -0.00005 2.62543 R23 2.02947 0.00017 0.00000 0.00064 0.00064 2.03011 R24 2.03308 0.00002 0.00000 0.00023 0.00023 2.03332 R25 2.03293 0.00003 0.00000 0.00015 0.00015 2.03309 R26 2.62521 -0.00008 0.00000 0.00051 0.00051 2.62573 R27 2.03337 -0.00002 0.00000 0.00001 0.00001 2.03338 R28 2.03020 -0.00003 0.00000 -0.00003 -0.00003 2.03017 A1 2.07369 0.00004 0.00000 0.00097 0.00097 2.07466 A2 2.07869 -0.00009 0.00000 -0.00155 -0.00156 2.07714 A3 1.98637 0.00008 0.00000 -0.00029 -0.00029 1.98608 A4 2.06352 0.00001 0.00000 -0.00071 -0.00071 2.06281 A5 2.10196 -0.00004 0.00000 0.00108 0.00108 2.10304 A6 2.06323 0.00000 0.00000 -0.00044 -0.00044 2.06278 A7 2.07714 0.00000 0.00000 0.00006 0.00006 2.07720 A8 2.07475 -0.00010 0.00000 -0.00015 -0.00015 2.07461 A9 1.98584 0.00009 0.00000 0.00043 0.00043 1.98627 A10 2.07333 0.00008 0.00000 0.00142 0.00142 2.07475 A11 2.07870 -0.00013 0.00000 -0.00158 -0.00158 2.07712 A12 1.98678 0.00003 0.00000 -0.00038 -0.00039 1.98640 A13 2.06355 -0.00005 0.00000 -0.00067 -0.00067 2.06288 A14 2.10190 0.00007 0.00000 0.00117 0.00117 2.10307 A15 2.06336 -0.00004 0.00000 -0.00069 -0.00069 2.06267 A16 2.07747 -0.00003 0.00000 -0.00037 -0.00037 2.07710 A17 2.07435 0.00003 0.00000 0.00021 0.00021 2.07457 A18 1.98664 -0.00001 0.00000 -0.00024 -0.00024 1.98640 D1 -2.87676 0.00005 0.00000 0.00546 0.00546 -2.87130 D2 0.61950 0.00011 0.00000 0.00578 0.00578 0.62528 D3 -0.32057 0.00012 0.00000 0.00376 0.00376 -0.31681 D4 -3.10750 0.00018 0.00000 0.00408 0.00408 -3.10342 D5 3.10458 -0.00009 0.00000 -0.00177 -0.00177 3.10280 D6 -0.62446 -0.00009 0.00000 -0.00100 -0.00100 -0.62546 D7 0.31759 -0.00002 0.00000 -0.00140 -0.00140 0.31619 D8 2.87174 -0.00002 0.00000 -0.00063 -0.00063 2.87111 D9 2.87601 -0.00009 0.00000 -0.00505 -0.00505 2.87096 D10 -0.61990 -0.00014 0.00000 -0.00578 -0.00578 -0.62568 D11 0.31957 -0.00004 0.00000 -0.00393 -0.00393 0.31564 D12 3.10685 -0.00009 0.00000 -0.00466 -0.00466 3.10219 D13 -3.10349 0.00005 0.00000 0.00085 0.00085 -3.10264 D14 0.62394 0.00008 0.00000 0.00166 0.00166 0.62560 D15 -0.31618 0.00000 0.00000 0.00013 0.00013 -0.31605 D16 -2.87193 0.00002 0.00000 0.00094 0.00093 -2.87100 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.009167 0.001800 NO RMS Displacement 0.002784 0.001200 NO Predicted change in Energy=-6.256335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947565 -2.733672 1.631582 2 6 0 -0.255705 -3.426407 1.684971 3 1 0 0.968670 -1.705981 1.943687 4 1 0 1.864027 -3.264185 1.822325 5 1 0 -0.227538 -4.499852 1.618668 6 6 0 -1.453302 -2.782407 1.399572 7 1 0 -2.367227 -3.350126 1.412845 8 1 0 -1.575056 -1.757641 1.698055 9 6 0 -1.268583 -2.420821 -0.579329 10 6 0 -0.065224 -1.728499 -0.632451 11 1 0 -1.290120 -3.448401 -0.891913 12 1 0 -2.184950 -1.889753 -0.769013 13 1 0 -0.093010 -0.655053 -0.565964 14 6 0 1.132228 -2.372886 -0.346947 15 1 0 2.046259 -1.805263 -0.359904 16 1 0 1.253768 -3.397653 -0.645683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389458 0.000000 3 H 1.074245 2.127415 0.000000 4 H 1.075978 2.130363 1.801220 0.000000 5 H 2.121422 1.075860 3.056512 2.437826 0.000000 6 C 2.412544 1.389398 2.705680 3.378684 2.121348 7 H 3.378714 2.130351 3.756756 4.251890 2.437725 8 H 2.705675 2.127355 2.556080 3.756649 3.056441 9 C 3.146000 2.676599 3.447014 4.036391 3.199584 10 C 2.676183 2.879170 2.775956 3.479406 3.574112 11 H 3.447623 2.776838 4.022286 4.165293 2.921926 12 H 4.035803 3.479271 4.163873 4.999831 4.042907 13 H 3.198853 3.574015 2.920610 4.042461 4.424161 14 C 2.019615 2.676744 2.391342 2.456763 3.199468 15 H 2.456641 3.479750 2.545110 2.631309 4.042983 16 H 2.391770 2.776920 3.106102 2.545838 2.921711 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074273 1.801357 0.000000 9 C 2.020128 2.457516 2.391697 0.000000 10 C 2.677050 3.480248 2.776995 1.389318 0.000000 11 H 2.391879 2.545924 3.106090 1.074287 2.127382 12 H 2.456603 2.631808 2.544769 1.075984 2.130233 13 H 3.199901 4.043658 2.921976 2.121342 1.075863 14 C 3.146904 4.037085 3.448181 2.412508 1.389474 15 H 4.037015 5.000810 4.165500 3.378644 2.130383 16 H 3.448162 4.165501 4.023058 2.705708 2.127437 11 12 13 14 15 11 H 0.000000 12 H 1.801446 0.000000 13 H 3.056486 2.437607 0.000000 14 C 2.705825 3.378643 2.121351 0.000000 15 H 3.756908 4.251781 2.437604 1.076018 0.000000 16 H 2.556280 3.756828 3.056472 1.074319 1.801504 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 0.971066 -1.210379 -0.256916 2 6 0 1.412585 -0.006203 0.277514 3 1 0 0.816072 -1.281281 -1.317553 4 1 0 1.291280 -2.131605 0.197543 5 1 0 1.804607 -0.008151 1.279407 6 6 0 0.982372 1.202139 -0.256578 7 1 0 1.310695 2.120240 0.198432 8 1 0 0.828226 1.274770 -1.317250 9 6 0 -0.971449 1.210401 0.256676 10 6 0 -1.412559 0.006118 -0.277487 11 1 0 -0.816898 1.281780 1.317388 12 1 0 -1.290950 2.131418 -0.198724 13 1 0 -1.804448 0.007668 -1.279436 14 6 0 -0.982076 -1.202084 0.256903 15 1 0 -1.310082 -2.120320 -0.198147 16 1 0 -0.828139 -1.274476 1.317669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902710 4.0345723 2.4717691 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 231.7607593254 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) = -231.619322248 A.U. after 11 cycles Convg = 0.5374D-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 -0.000043875 0.000040236 0.000016549 2 6 -0.000058154 0.000083689 -0.000076526 3 1 -0.000027132 -0.000005431 0.000041029 4 1 0.000002383 -0.000042796 -0.000025535 5 1 0.000003333 0.000006241 0.000022104 6 6 0.000179106 0.000026537 0.000149463 7 1 0.000008894 -0.000028625 -0.000050732 8 1 0.000010245 -0.000020998 0.000006036 9 6 0.000043953 -0.000021856 -0.000115686 10 6 -0.000005583 -0.000055141 0.000063614 11 1 0.000009168 0.000033697 0.000005150 12 1 0.000003105 0.000015106 -0.000018897 13 1 -0.000010005 -0.000008057 -0.000007487 14 6 -0.000092008 -0.000078111 -0.000004487 15 1 -0.000022691 0.000001754 -0.000001327 16 1 -0.000000739 0.000053757 -0.000003268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179106 RMS 0.000051578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143636 RMS 0.000041548 Search for a saddle point. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.06628 0.01156 0.01302 0.01533 0.01630 Eigenvalues --- 0.01932 0.02168 0.02240 0.02439 0.02505 Eigenvalues --- 0.02770 0.03356 0.03676 0.04292 0.04730 Eigenvalues --- 0.06676 0.09774 0.10388 0.10716 0.11711 Eigenvalues --- 0.12012 0.12393 0.12586 0.14931 0.15273 Eigenvalues --- 0.15770 0.18330 0.21763 0.31246 0.37059 Eigenvalues --- 0.37825 0.38199 0.38378 0.39180 0.39216 Eigenvalues --- 0.39727 0.39989 0.40341 0.40580 0.47030 Eigenvalues --- 0.49951 0.541021000.000001000.000001000.00000 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 -0.15306 0.00374 -0.00565 0.15589 0.49628 R6 R7 R8 R9 R10 1 -0.00072 -0.00207 0.13959 -0.12215 -0.02513 R11 R12 R13 R14 R15 1 -0.02683 0.00522 0.20015 0.02280 0.00139 R16 R17 R18 R19 R20 1 -0.34089 -0.02844 -0.10131 -0.26399 0.00393 R21 R22 R23 R24 R25 1 -0.03277 0.15042 0.00186 0.00475 0.00354 R26 R27 R28 A1 A2 1 -0.13421 0.00244 0.00165 0.06544 0.09260 A3 A4 A5 A6 A7 1 0.00287 0.03588 -0.04783 -0.01173 -0.04249 A8 A9 A10 A11 A12 1 -0.06014 -0.02918 -0.05039 -0.09480 -0.01967 A13 A14 A15 A16 A17 1 -0.05509 0.09349 -0.00768 0.01709 0.03980 A18 D1 D2 D3 D4 1 0.02520 -0.11089 -0.03464 0.18437 0.26062 D5 D6 D7 D8 D9 1 0.10127 -0.14959 0.16806 -0.08281 -0.13380 D10 D11 D12 D13 D14 1 -0.03975 0.17466 0.26871 0.00507 -0.15347 D15 D16 1 0.08968 -0.06886 RFO step: Lambda0=6.433829759D-08 Lambda=-5.82573372D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051191 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62569 -0.00009 0.00000 -0.00027 -0.00027 2.62543 R2 2.03003 -0.00004 0.00000 -0.00003 -0.00003 2.03000 R3 2.03330 0.00002 0.00000 0.00006 0.00006 2.03336 R4 5.05725 -0.00002 0.00000 0.00056 0.00056 5.05781 R5 3.81652 -0.00007 0.00000 0.00050 0.00050 3.81702 R6 4.51979 0.00002 0.00000 0.00033 0.00033 4.52012 R7 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R8 2.62558 -0.00014 0.00000 -0.00022 -0.00022 2.62537 R9 5.05804 0.00000 0.00000 0.00020 0.00020 5.05824 R10 5.24746 0.00002 0.00000 0.00037 0.00037 5.24783 R11 5.24580 0.00004 0.00000 0.00175 0.00175 5.24754 R12 4.51898 0.00006 0.00000 0.00128 0.00128 4.52026 R13 4.64261 -0.00001 0.00000 -0.00060 -0.00060 4.64201 R14 2.03331 0.00004 0.00000 0.00005 0.00005 2.03336 R15 2.03008 -0.00004 0.00000 -0.00003 -0.00003 2.03005 R16 3.81749 0.00003 0.00000 0.00009 0.00009 3.81758 R17 4.52000 0.00001 0.00000 0.00059 0.00059 4.52059 R18 4.64231 0.00006 0.00000 0.00083 0.00083 4.64314 R19 4.64403 -0.00005 0.00000 -0.00155 -0.00155 4.64249 R20 4.51965 0.00006 0.00000 0.00114 0.00114 4.52080 R21 5.24776 -0.00006 0.00000 -0.00033 -0.00033 5.24743 R22 2.62543 -0.00010 0.00000 -0.00008 -0.00008 2.62536 R23 2.03011 -0.00004 0.00000 -0.00010 -0.00010 2.03001 R24 2.03332 -0.00003 0.00000 0.00000 0.00000 2.03331 R25 2.03309 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R26 2.62573 -0.00011 0.00000 -0.00030 -0.00030 2.62542 R27 2.03338 -0.00002 0.00000 -0.00003 -0.00003 2.03335 R28 2.03017 -0.00006 0.00000 -0.00016 -0.00015 2.03001 A1 2.07466 -0.00001 0.00000 0.00007 0.00007 2.07472 A2 2.07714 -0.00003 0.00000 -0.00001 -0.00001 2.07713 A3 1.98608 0.00005 0.00000 0.00035 0.00035 1.98643 A4 2.06281 -0.00001 0.00000 0.00003 0.00003 2.06285 A5 2.10304 0.00001 0.00000 -0.00004 -0.00004 2.10300 A6 2.06278 0.00000 0.00000 0.00009 0.00009 2.06288 A7 2.07720 -0.00005 0.00000 -0.00014 -0.00014 2.07706 A8 2.07461 0.00004 0.00000 0.00017 0.00017 2.07478 A9 1.98627 0.00001 0.00000 0.00011 0.00011 1.98638 A10 2.07475 -0.00001 0.00000 0.00008 0.00008 2.07482 A11 2.07712 0.00001 0.00000 -0.00020 -0.00020 2.07692 A12 1.98640 0.00002 0.00000 0.00010 0.00010 1.98649 A13 2.06288 0.00001 0.00000 -0.00007 -0.00007 2.06281 A14 2.10307 -0.00005 0.00000 0.00010 0.00010 2.10317 A15 2.06267 0.00003 0.00000 0.00012 0.00012 2.06279 A16 2.07710 -0.00002 0.00000 -0.00016 -0.00016 2.07693 A17 2.07457 0.00001 0.00000 0.00016 0.00016 2.07473 A18 1.98640 0.00001 0.00000 0.00000 0.00000 1.98640 D1 -2.87130 -0.00002 0.00000 0.00048 0.00048 -2.87082 D2 0.62528 -0.00004 0.00000 0.00020 0.00020 0.62547 D3 -0.31681 0.00002 0.00000 0.00134 0.00134 -0.31548 D4 -3.10342 0.00000 0.00000 0.00105 0.00105 -3.10237 D5 3.10280 0.00000 0.00000 -0.00034 -0.00034 3.10246 D6 -0.62546 -0.00001 0.00000 -0.00005 -0.00005 -0.62551 D7 0.31619 -0.00002 0.00000 -0.00061 -0.00061 0.31558 D8 2.87111 -0.00002 0.00000 -0.00032 -0.00032 2.87079 D9 2.87096 0.00002 0.00000 -0.00014 -0.00014 2.87082 D10 -0.62568 0.00002 0.00000 0.00034 0.00034 -0.62534 D11 0.31564 -0.00002 0.00000 -0.00011 -0.00011 0.31553 D12 3.10219 -0.00003 0.00000 0.00037 0.00037 3.10255 D13 -3.10264 0.00000 0.00000 -0.00025 -0.00025 -3.10289 D14 0.62560 0.00001 0.00000 -0.00025 -0.00025 0.62535 D15 -0.31605 0.00000 0.00000 0.00019 0.00019 -0.31586 D16 -2.87100 0.00000 0.00000 0.00019 0.00019 -2.87080 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001759 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-2.591180D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3895 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6762 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0196 -DE/DX = -0.0001 ! ! R6 R(1,16) 2.3918 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R8 R(2,6) 1.3894 -DE/DX = -0.0001 ! ! R9 R(2,9) 2.6766 -DE/DX = 0.0 ! ! R10 R(2,11) 2.7768 -DE/DX = 0.0 ! ! R11 R(3,10) 2.776 -DE/DX = 0.0 ! ! R12 R(3,14) 2.3913 -DE/DX = 0.0001 ! ! R13 R(4,14) 2.4568 -DE/DX = 0.0 ! ! R14 R(6,7) 1.076 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,9) 2.0201 -DE/DX = 0.0 ! ! R17 R(6,11) 2.3919 -DE/DX = 0.0 ! ! R18 R(6,12) 2.4566 -DE/DX = 0.0001 ! ! R19 R(7,9) 2.4575 -DE/DX = -0.0001 ! ! R20 R(8,9) 2.3917 -DE/DX = 0.0001 ! ! R21 R(8,10) 2.777 -DE/DX = -0.0001 ! ! R22 R(9,10) 1.3893 -DE/DX = -0.0001 ! ! R23 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R24 R(9,12) 1.076 -DE/DX = 0.0 ! ! R25 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R26 R(10,14) 1.3895 -DE/DX = -0.0001 ! ! R27 R(14,15) 1.076 -DE/DX = 0.0 ! ! R28 R(14,16) 1.0743 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.869 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0113 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.7939 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 118.1906 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4954 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.1887 -DE/DX = 0.0 ! ! A7 A(2,6,7) 119.0149 -DE/DX = -0.0001 ! ! A8 A(2,6,8) 118.8663 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8046 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.8744 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0104 -DE/DX = 0.0 ! ! A12 A(11,9,12) 113.8121 -DE/DX = 0.0 ! ! A13 A(9,10,13) 118.1945 -DE/DX = 0.0 ! ! A14 A(9,10,14) 120.497 -DE/DX = 0.0 ! ! A15 A(13,10,14) 118.1825 -DE/DX = 0.0 ! ! A16 A(10,14,15) 119.0088 -DE/DX = 0.0 ! ! A17 A(10,14,16) 118.864 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8123 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -164.5134 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 35.8256 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -18.1521 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -177.813 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 177.7775 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -35.8363 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 18.1162 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 164.5024 -DE/DX = 0.0 ! ! D9 D(11,9,10,13) 164.4938 -DE/DX = 0.0 ! ! D10 D(11,9,10,14) -35.8489 -DE/DX = 0.0 ! ! D11 D(12,9,10,13) 18.085 -DE/DX = 0.0 ! ! D12 D(12,9,10,14) 177.7423 -DE/DX = 0.0 ! ! D13 D(9,10,14,15) -177.7683 -DE/DX = 0.0 ! ! D14 D(9,10,14,16) 35.8443 -DE/DX = 0.0 ! ! D15 D(13,10,14,15) -18.1086 -DE/DX = 0.0 ! ! D16 D(13,10,14,16) -164.496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947565 -2.733672 1.631582 2 6 0 -0.255705 -3.426407 1.684971 3 1 0 0.968670 -1.705981 1.943687 4 1 0 1.864027 -3.264185 1.822325 5 1 0 -0.227538 -4.499852 1.618668 6 6 0 -1.453302 -2.782407 1.399572 7 1 0 -2.367227 -3.350126 1.412845 8 1 0 -1.575056 -1.757641 1.698055 9 6 0 -1.268583 -2.420821 -0.579329 10 6 0 -0.065224 -1.728499 -0.632451 11 1 0 -1.290120 -3.448401 -0.891913 12 1 0 -2.184950 -1.889753 -0.769013 13 1 0 -0.093010 -0.655053 -0.565964 14 6 0 1.132228 -2.372886 -0.346947 15 1 0 2.046259 -1.805263 -0.359904 16 1 0 1.253768 -3.397653 -0.645683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389458 0.000000 3 H 1.074245 2.127415 0.000000 4 H 1.075978 2.130363 1.801220 0.000000 5 H 2.121422 1.075860 3.056512 2.437826 0.000000 6 C 2.412544 1.389398 2.705680 3.378684 2.121348 7 H 3.378714 2.130351 3.756756 4.251890 2.437725 8 H 2.705675 2.127355 2.556080 3.756649 3.056441 9 C 3.146000 2.676599 3.447014 4.036391 3.199584 10 C 2.676183 2.879170 2.775956 3.479406 3.574112 11 H 3.447623 2.776838 4.022286 4.165293 2.921926 12 H 4.035803 3.479271 4.163873 4.999831 4.042907 13 H 3.198853 3.574015 2.920610 4.042461 4.424161 14 C 2.019615 2.676744 2.391342 2.456763 3.199468 15 H 2.456641 3.479750 2.545110 2.631309 4.042983 16 H 2.391770 2.776920 3.106102 2.545838 2.921711 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074273 1.801357 0.000000 9 C 2.020128 2.457516 2.391697 0.000000 10 C 2.677050 3.480248 2.776995 1.389318 0.000000 11 H 2.391879 2.545924 3.106090 1.074287 2.127382 12 H 2.456603 2.631808 2.544769 1.075984 2.130233 13 H 3.199901 4.043658 2.921976 2.121342 1.075863 14 C 3.146904 4.037085 3.448181 2.412508 1.389474 15 H 4.037015 5.000810 4.165500 3.378644 2.130383 16 H 3.448162 4.165501 4.023058 2.705708 2.127437 11 12 13 14 15 11 H 0.000000 12 H 1.801446 0.000000 13 H 3.056486 2.437607 0.000000 14 C 2.705825 3.378643 2.121351 0.000000 15 H 3.756908 4.251781 2.437604 1.076018 0.000000 16 H 2.556280 3.756828 3.056472 1.074319 1.801504 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 0.971066 -1.210379 -0.256916 2 6 0 1.412585 -0.006203 0.277514 3 1 0 0.816072 -1.281281 -1.317553 4 1 0 1.291280 -2.131605 0.197543 5 1 0 1.804607 -0.008151 1.279407 6 6 0 0.982372 1.202139 -0.256578 7 1 0 1.310695 2.120240 0.198432 8 1 0 0.828226 1.274770 -1.317250 9 6 0 -0.971449 1.210401 0.256676 10 6 0 -1.412559 0.006118 -0.277487 11 1 0 -0.816898 1.281780 1.317388 12 1 0 -1.290950 2.131418 -0.198724 13 1 0 -1.804448 0.007668 -1.279436 14 6 0 -0.982076 -1.202084 0.256903 15 1 0 -1.310082 -2.120320 -0.198147 16 1 0 -0.828139 -1.274476 1.317669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902710 4.0345723 2.4717691 ********************************************************************** 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 -11.17003 -11.16994 -11.16973 -11.15039 Alpha occ. eigenvalues -- -11.15037 -1.10053 -1.03218 -0.95527 -0.87199 Alpha occ. eigenvalues -- -0.76465 -0.74765 -0.65469 -0.63079 -0.60682 Alpha occ. eigenvalues -- -0.57217 -0.52887 -0.50794 -0.50752 -0.50296 Alpha occ. eigenvalues -- -0.47901 -0.33724 -0.28098 Alpha virt. eigenvalues -- 0.14399 0.20694 0.28005 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33094 0.34118 0.37756 0.38018 Alpha virt. eigenvalues -- 0.38452 0.38824 0.41863 0.53019 0.53979 Alpha virt. eigenvalues -- 0.57301 0.57348 0.87997 0.88839 0.89377 Alpha virt. eigenvalues -- 0.93610 0.97950 0.98263 1.06950 1.07128 Alpha virt. eigenvalues -- 1.07487 1.09160 1.12130 1.14709 1.20021 Alpha virt. eigenvalues -- 1.26121 1.28935 1.29571 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34290 1.38374 1.40630 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45970 1.48851 1.61263 1.62715 1.67670 Alpha virt. eigenvalues -- 1.77714 1.95873 2.00054 2.28242 2.30827 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373429 0.438350 0.397060 0.387625 -0.042381 -0.112809 2 C 0.438350 5.303650 -0.049702 -0.044439 0.407669 0.438565 3 H 0.397060 -0.049702 0.474479 -0.024102 0.002274 0.000553 4 H 0.387625 -0.044439 -0.024102 0.471759 -0.002377 0.003383 5 H -0.042381 0.407669 0.002274 -0.002377 0.468775 -0.042386 6 C -0.112809 0.438565 0.000553 0.003383 -0.042386 5.373275 7 H 0.003383 -0.044452 -0.000042 -0.000062 -0.002377 0.387631 8 H 0.000551 -0.049718 0.001854 -0.000042 0.002274 0.397067 9 C -0.018455 -0.055850 0.000463 0.000187 0.000218 0.093099 10 C -0.055945 -0.052664 -0.006406 0.001086 0.000010 -0.055793 11 H 0.000461 -0.006402 -0.000005 -0.000011 0.000398 -0.021029 12 H 0.000187 0.001085 -0.000011 0.000000 -0.000016 -0.010561 13 H 0.000216 0.000010 0.000400 -0.000016 0.000004 0.000218 14 C 0.093471 -0.055839 -0.021078 -0.010566 0.000216 -0.018414 15 H -0.010579 0.001086 -0.000564 -0.000292 -0.000016 0.000187 16 H -0.021053 -0.006393 0.000963 -0.000565 0.000399 0.000460 7 8 9 10 11 12 1 C 0.003383 0.000551 -0.018455 -0.055945 0.000461 0.000187 2 C -0.044452 -0.049718 -0.055850 -0.052664 -0.006402 0.001085 3 H -0.000042 0.001854 0.000463 -0.006406 -0.000005 -0.000011 4 H -0.000062 -0.000042 0.000187 0.001086 -0.000011 0.000000 5 H -0.002377 0.002274 0.000218 0.000010 0.000398 -0.000016 6 C 0.387631 0.397067 0.093099 -0.055793 -0.021029 -0.010561 7 H 0.471743 -0.024100 -0.010519 0.001083 -0.000564 -0.000292 8 H -0.024100 0.474440 -0.021043 -0.006394 0.000961 -0.000567 9 C -0.010519 -0.021043 5.373290 0.438609 0.397079 0.387626 10 C 0.001083 -0.006394 0.438609 5.303778 -0.049710 -0.044468 11 H -0.000564 0.000961 0.397079 -0.049710 0.474409 -0.024085 12 H -0.000292 -0.000567 0.387626 -0.044468 -0.024085 0.471760 13 H -0.000016 0.000398 -0.042377 0.407681 0.002274 -0.002378 14 C 0.000186 0.000460 -0.112831 0.438277 0.000552 0.003385 15 H 0.000000 -0.000011 0.003384 -0.044450 -0.000042 -0.000062 16 H -0.000011 -0.000005 0.000557 -0.049707 0.001854 -0.000042 13 14 15 16 1 C 0.000216 0.093471 -0.010579 -0.021053 2 C 0.000010 -0.055839 0.001086 -0.006393 3 H 0.000400 -0.021078 -0.000564 0.000963 4 H -0.000016 -0.010566 -0.000292 -0.000565 5 H 0.000004 0.000216 -0.000016 0.000399 6 C 0.000218 -0.018414 0.000187 0.000460 7 H -0.000016 0.000186 0.000000 -0.000011 8 H 0.000398 0.000460 -0.000011 -0.000005 9 C -0.042377 -0.112831 0.003384 0.000557 10 C 0.407681 0.438277 -0.044450 -0.049707 11 H 0.002274 0.000552 -0.000042 0.001854 12 H -0.002378 0.003385 -0.000062 -0.000042 13 H 0.468775 -0.042394 -0.002376 0.002274 14 C -0.042394 5.373377 0.387619 0.397046 15 H -0.002376 0.387619 0.471751 -0.024075 16 H 0.002274 0.397046 -0.024075 0.474432 Mulliken atomic charges: 1 1 C -0.433511 2 C -0.224955 3 H 0.223864 4 H 0.218431 5 H 0.207316 6 C -0.433445 7 H 0.218408 8 H 0.223874 9 C -0.433437 10 C -0.224988 11 H 0.223860 12 H 0.218437 13 H 0.207309 14 C -0.433468 15 H 0.218441 16 H 0.223864 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008783 2 C -0.017639 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.008837 7 H 0.000000 8 H 0.000000 9 C 0.008861 10 C -0.017679 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.008838 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6403 ZZ= -36.8798 XY= 0.0415 XZ= 2.0276 YZ= -0.0092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3252 ZZ= 2.0857 XY= 0.0415 XZ= 2.0276 YZ= -0.0092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0065 YYY= 0.0011 ZZZ= 0.0013 XYY= 0.0038 XXY= -0.0024 XXZ= 0.0017 XZZ= -0.0023 YZZ= 0.0017 YYZ= -0.0033 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5757 YYYY= -308.2446 ZZZZ= -86.4945 XXXY= 0.2818 XXXZ= 13.2442 YYYX= 0.0914 YYYZ= -0.0524 ZZZX= 2.6600 ZZZY= -0.0130 XXYY= -111.4732 XXZZ= -73.4592 YYZZ= -68.8366 XXYZ= -0.0224 YYXZ= 4.0243 ZZXY= 0.0107 N-N= 2.317607593254D+02 E-N=-1.001861162868D+03 KE= 2.312256706254D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,0.9475654961,-2.7336716202,1.6315817815|C,-0.2557050995,-3.4264070515 ,1.6849709943|H,0.9686700094,-1.7059812784,1.9436868938|H,1.8640267391 ,-3.2641852252,1.8223247293|H,-0.2275384197,-4.4998521937,1.6186682283 |C,-1.4533022855,-2.7824066448,1.3995721528|H,-2.3672271531,-3.3501255 384,1.4128449919|H,-1.5750561866,-1.7576406222,1.6980553544|C,-1.26858 32592,-2.42082142,-0.5793292111|C,-0.0652240521,-1.7284992934,-0.63245 08448|H,-1.2901199162,-3.4484008824,-0.8919134722|H,-2.1849504357,-1.8 897533848,-0.7690129437|H,-0.0930101617,-0.6550526738,-0.565964407|C,1 .1322282817,-2.3728863183,-0.3469472445|H,2.0462586331,-1.8052628169,- 0.3599042144|H,1.2537678099,-3.3976530359,-0.6456827887||Version=IA32W -G03RevE.01|State=1-A|HF=-231.6193222|RMSD=5.374e-009|RMSF=5.158e-005| Thermal=0.|Dipole=0.0000269,-0.0000252,0.0001724|PG=C01 [X(C6H10)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 17:54:49 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Comp. Labs Deuce\Mod 3\chair_TS_Hessian.chk Charge = 0 Multiplicity = 1 C,0,0.9475654961,-2.7336716202,1.6315817815 C,0,-0.2557050995,-3.4264070515,1.6849709943 H,0,0.9686700094,-1.7059812784,1.9436868938 H,0,1.8640267391,-3.2641852252,1.8223247293 H,0,-0.2275384197,-4.4998521937,1.6186682283 C,0,-1.4533022855,-2.7824066448,1.3995721528 H,0,-2.3672271531,-3.3501255384,1.4128449919 H,0,-1.5750561866,-1.7576406222,1.6980553544 C,0,-1.2685832592,-2.42082142,-0.5793292111 C,0,-0.0652240521,-1.7284992934,-0.6324508448 H,0,-1.2901199162,-3.4484008824,-0.8919134722 H,0,-2.1849504357,-1.8897533848,-0.7690129437 H,0,-0.0930101617,-0.6550526738,-0.565964407 C,0,1.1322282817,-2.3728863183,-0.3469472445 H,0,2.0462586331,-1.8052628169,-0.3599042144 H,0,1.2537678099,-3.3976530359,-0.6456827887 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3895 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6762 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0196 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3918 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.3894 calculate D2E/DX2 analytically ! ! R9 R(2,9) 2.6766 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.7768 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.776 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.3913 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.4568 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.0201 calculate D2E/DX2 analytically ! ! R17 R(6,11) 2.3919 calculate D2E/DX2 analytically ! ! R18 R(6,12) 2.4566 calculate D2E/DX2 analytically ! ! R19 R(7,9) 2.4575 calculate D2E/DX2 analytically ! ! R20 R(8,9) 2.3917 calculate D2E/DX2 analytically ! ! R21 R(8,10) 2.777 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R25 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R26 R(10,14) 1.3895 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.869 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0113 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.7939 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.1906 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.4954 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 118.1887 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 119.0149 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 118.8663 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8046 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.8744 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.0104 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 113.8121 calculate D2E/DX2 analytically ! ! A13 A(9,10,13) 118.1945 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 120.497 calculate D2E/DX2 analytically ! ! A15 A(13,10,14) 118.1825 calculate D2E/DX2 analytically ! ! A16 A(10,14,15) 119.0088 calculate D2E/DX2 analytically ! ! A17 A(10,14,16) 118.864 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8123 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -164.5134 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 35.8256 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -18.1521 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -177.813 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 177.7775 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -35.8363 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) 18.1162 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 164.5024 calculate D2E/DX2 analytically ! ! D9 D(11,9,10,13) 164.4938 calculate D2E/DX2 analytically ! ! D10 D(11,9,10,14) -35.8489 calculate D2E/DX2 analytically ! ! D11 D(12,9,10,13) 18.085 calculate D2E/DX2 analytically ! ! D12 D(12,9,10,14) 177.7423 calculate D2E/DX2 analytically ! ! D13 D(9,10,14,15) -177.7683 calculate D2E/DX2 analytically ! ! D14 D(9,10,14,16) 35.8443 calculate D2E/DX2 analytically ! ! D15 D(13,10,14,15) -18.1086 calculate D2E/DX2 analytically ! ! D16 D(13,10,14,16) -164.496 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 0.947565 -2.733672 1.631582 2 6 0 -0.255705 -3.426407 1.684971 3 1 0 0.968670 -1.705981 1.943687 4 1 0 1.864027 -3.264185 1.822325 5 1 0 -0.227538 -4.499852 1.618668 6 6 0 -1.453302 -2.782407 1.399572 7 1 0 -2.367227 -3.350126 1.412845 8 1 0 -1.575056 -1.757641 1.698055 9 6 0 -1.268583 -2.420821 -0.579329 10 6 0 -0.065224 -1.728499 -0.632451 11 1 0 -1.290120 -3.448401 -0.891913 12 1 0 -2.184950 -1.889753 -0.769013 13 1 0 -0.093010 -0.655053 -0.565964 14 6 0 1.132228 -2.372886 -0.346947 15 1 0 2.046259 -1.805263 -0.359904 16 1 0 1.253768 -3.397653 -0.645683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389458 0.000000 3 H 1.074245 2.127415 0.000000 4 H 1.075978 2.130363 1.801220 0.000000 5 H 2.121422 1.075860 3.056512 2.437826 0.000000 6 C 2.412544 1.389398 2.705680 3.378684 2.121348 7 H 3.378714 2.130351 3.756756 4.251890 2.437725 8 H 2.705675 2.127355 2.556080 3.756649 3.056441 9 C 3.146000 2.676599 3.447014 4.036391 3.199584 10 C 2.676183 2.879170 2.775956 3.479406 3.574112 11 H 3.447623 2.776838 4.022286 4.165293 2.921926 12 H 4.035803 3.479271 4.163873 4.999831 4.042907 13 H 3.198853 3.574015 2.920610 4.042461 4.424161 14 C 2.019615 2.676744 2.391342 2.456763 3.199468 15 H 2.456641 3.479750 2.545110 2.631309 4.042983 16 H 2.391770 2.776920 3.106102 2.545838 2.921711 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074273 1.801357 0.000000 9 C 2.020128 2.457516 2.391697 0.000000 10 C 2.677050 3.480248 2.776995 1.389318 0.000000 11 H 2.391879 2.545924 3.106090 1.074287 2.127382 12 H 2.456603 2.631808 2.544769 1.075984 2.130233 13 H 3.199901 4.043658 2.921976 2.121342 1.075863 14 C 3.146904 4.037085 3.448181 2.412508 1.389474 15 H 4.037015 5.000810 4.165500 3.378644 2.130383 16 H 3.448162 4.165501 4.023058 2.705708 2.127437 11 12 13 14 15 11 H 0.000000 12 H 1.801446 0.000000 13 H 3.056486 2.437607 0.000000 14 C 2.705825 3.378643 2.121351 0.000000 15 H 3.756908 4.251781 2.437604 1.076018 0.000000 16 H 2.556280 3.756828 3.056472 1.074319 1.801504 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 0.971066 -1.210379 -0.256916 2 6 0 1.412585 -0.006203 0.277514 3 1 0 0.816072 -1.281281 -1.317553 4 1 0 1.291280 -2.131605 0.197543 5 1 0 1.804607 -0.008151 1.279407 6 6 0 0.982372 1.202139 -0.256578 7 1 0 1.310695 2.120240 0.198432 8 1 0 0.828226 1.274770 -1.317250 9 6 0 -0.971449 1.210401 0.256676 10 6 0 -1.412559 0.006118 -0.277487 11 1 0 -0.816898 1.281780 1.317388 12 1 0 -1.290950 2.131418 -0.198724 13 1 0 -1.804448 0.007668 -1.279436 14 6 0 -0.982076 -1.202084 0.256903 15 1 0 -1.310082 -2.120320 -0.198147 16 1 0 -0.828139 -1.274476 1.317669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902710 4.0345723 2.4717691 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 231.7607593254 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:\Comp. Labs Deuce\Mod 3\chair_TS_Hessian.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) = -231.619322248 A.U. after 1 cycles Convg = 0.1305D-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= 8.22D-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= 3.73D-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 -11.17003 -11.16994 -11.16973 -11.15039 Alpha occ. eigenvalues -- -11.15037 -1.10053 -1.03218 -0.95527 -0.87199 Alpha occ. eigenvalues -- -0.76465 -0.74765 -0.65469 -0.63079 -0.60682 Alpha occ. eigenvalues -- -0.57217 -0.52887 -0.50794 -0.50752 -0.50296 Alpha occ. eigenvalues -- -0.47901 -0.33724 -0.28098 Alpha virt. eigenvalues -- 0.14399 0.20694 0.28005 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32785 0.33094 0.34118 0.37756 0.38018 Alpha virt. eigenvalues -- 0.38452 0.38824 0.41863 0.53019 0.53979 Alpha virt. eigenvalues -- 0.57301 0.57348 0.87997 0.88839 0.89377 Alpha virt. eigenvalues -- 0.93610 0.97950 0.98263 1.06950 1.07128 Alpha virt. eigenvalues -- 1.07487 1.09160 1.12130 1.14709 1.20021 Alpha virt. eigenvalues -- 1.26121 1.28935 1.29571 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34290 1.38374 1.40630 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45970 1.48851 1.61263 1.62715 1.67670 Alpha virt. eigenvalues -- 1.77714 1.95873 2.00054 2.28242 2.30827 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373429 0.438349 0.397060 0.387625 -0.042381 -0.112809 2 C 0.438349 5.303650 -0.049702 -0.044439 0.407669 0.438565 3 H 0.397060 -0.049702 0.474479 -0.024102 0.002274 0.000553 4 H 0.387625 -0.044439 -0.024102 0.471759 -0.002377 0.003383 5 H -0.042381 0.407669 0.002274 -0.002377 0.468775 -0.042386 6 C -0.112809 0.438565 0.000553 0.003383 -0.042386 5.373275 7 H 0.003383 -0.044452 -0.000042 -0.000062 -0.002377 0.387631 8 H 0.000551 -0.049718 0.001854 -0.000042 0.002274 0.397067 9 C -0.018455 -0.055850 0.000463 0.000187 0.000218 0.093099 10 C -0.055945 -0.052664 -0.006406 0.001086 0.000010 -0.055793 11 H 0.000461 -0.006402 -0.000005 -0.000011 0.000398 -0.021029 12 H 0.000187 0.001085 -0.000011 0.000000 -0.000016 -0.010561 13 H 0.000216 0.000010 0.000400 -0.000016 0.000004 0.000218 14 C 0.093471 -0.055839 -0.021078 -0.010566 0.000216 -0.018414 15 H -0.010579 0.001086 -0.000564 -0.000292 -0.000016 0.000187 16 H -0.021053 -0.006393 0.000963 -0.000565 0.000399 0.000460 7 8 9 10 11 12 1 C 0.003383 0.000551 -0.018455 -0.055945 0.000461 0.000187 2 C -0.044452 -0.049718 -0.055850 -0.052664 -0.006402 0.001085 3 H -0.000042 0.001854 0.000463 -0.006406 -0.000005 -0.000011 4 H -0.000062 -0.000042 0.000187 0.001086 -0.000011 0.000000 5 H -0.002377 0.002274 0.000218 0.000010 0.000398 -0.000016 6 C 0.387631 0.397067 0.093099 -0.055793 -0.021029 -0.010561 7 H 0.471743 -0.024100 -0.010519 0.001083 -0.000564 -0.000292 8 H -0.024100 0.474440 -0.021043 -0.006394 0.000961 -0.000567 9 C -0.010519 -0.021043 5.373290 0.438609 0.397079 0.387626 10 C 0.001083 -0.006394 0.438609 5.303778 -0.049710 -0.044468 11 H -0.000564 0.000961 0.397079 -0.049710 0.474409 -0.024085 12 H -0.000292 -0.000567 0.387626 -0.044468 -0.024085 0.471760 13 H -0.000016 0.000398 -0.042377 0.407681 0.002274 -0.002378 14 C 0.000186 0.000460 -0.112831 0.438277 0.000552 0.003385 15 H 0.000000 -0.000011 0.003384 -0.044450 -0.000042 -0.000062 16 H -0.000011 -0.000005 0.000557 -0.049707 0.001854 -0.000042 13 14 15 16 1 C 0.000216 0.093471 -0.010579 -0.021053 2 C 0.000010 -0.055839 0.001086 -0.006393 3 H 0.000400 -0.021078 -0.000564 0.000963 4 H -0.000016 -0.010566 -0.000292 -0.000565 5 H 0.000004 0.000216 -0.000016 0.000399 6 C 0.000218 -0.018414 0.000187 0.000460 7 H -0.000016 0.000186 0.000000 -0.000011 8 H 0.000398 0.000460 -0.000011 -0.000005 9 C -0.042377 -0.112831 0.003384 0.000557 10 C 0.407681 0.438277 -0.044450 -0.049707 11 H 0.002274 0.000552 -0.000042 0.001854 12 H -0.002378 0.003385 -0.000062 -0.000042 13 H 0.468775 -0.042394 -0.002376 0.002274 14 C -0.042394 5.373377 0.387619 0.397046 15 H -0.002376 0.387619 0.471751 -0.024075 16 H 0.002274 0.397046 -0.024075 0.474432 Mulliken atomic charges: 1 1 C -0.433511 2 C -0.224955 3 H 0.223864 4 H 0.218431 5 H 0.207316 6 C -0.433445 7 H 0.218408 8 H 0.223874 9 C -0.433437 10 C -0.224988 11 H 0.223860 12 H 0.218437 13 H 0.207309 14 C -0.433468 15 H 0.218441 16 H 0.223864 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008783 2 C -0.017639 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.008837 7 H 0.000000 8 H 0.000000 9 C 0.008861 10 C -0.017679 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.008838 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084052 2 C -0.212555 3 H -0.009781 4 H 0.018069 5 H 0.027482 6 C 0.084321 7 H 0.018087 8 H -0.009749 9 C 0.084150 10 C -0.212694 11 H -0.009720 12 H 0.018111 13 H 0.027474 14 C 0.084507 15 H 0.018013 16 H -0.009767 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092340 2 C -0.185074 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092660 7 H 0.000000 8 H 0.000000 9 C 0.092541 10 C -0.185220 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092753 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0001 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6403 ZZ= -36.8798 XY= 0.0415 XZ= 2.0276 YZ= -0.0092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3252 ZZ= 2.0857 XY= 0.0415 XZ= 2.0276 YZ= -0.0092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0065 YYY= 0.0011 ZZZ= 0.0013 XYY= 0.0038 XXY= -0.0024 XXZ= 0.0017 XZZ= -0.0023 YZZ= 0.0017 YYZ= -0.0033 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5757 YYYY= -308.2446 ZZZZ= -86.4945 XXXY= 0.2818 XXXZ= 13.2442 YYYX= 0.0914 YYYZ= -0.0524 ZZZX= 2.6600 ZZZY= -0.0130 XXYY= -111.4732 XXZZ= -73.4592 YYZZ= -68.8366 XXYZ= -0.0224 YYXZ= 4.0243 ZZXY= 0.0107 N-N= 2.317607593254D+02 E-N=-1.001861162768D+03 KE= 2.312256705898D+02 Exact polarizability: 64.177 0.042 70.935 5.819 -0.028 49.758 Approx polarizability: 63.899 0.035 69.181 7.413 -0.034 45.872 Full mass-weighted force constant matrix: Low frequencies --- -818.1104 -0.0009 -0.0009 0.0006 1.6024 5.6184 Low frequencies --- 9.5091 209.7528 396.2058 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0617855 2.5556598 0.4532185 Diagonal vibrational hyperpolarizability: 0.0071869 -0.0547317 0.0001211 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 -- -818.1104 209.7528 396.2058 Red. masses -- 9.8837 2.2187 6.7632 Frc consts -- 3.8976 0.0575 0.6255 IR Inten -- 5.9096 1.5721 0.0000 Raman Activ -- 0.0005 0.0000 16.8129 Depolar (P) -- 0.2966 0.5885 0.3862 Depolar (U) -- 0.4575 0.7410 0.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.06 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.15 0.02 -0.01 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 0.16 -0.01 -0.01 9 6 0.43 0.06 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.03 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.3205 422.1284 497.0974 Red. masses -- 4.3759 1.9983 1.8038 Frc consts -- 0.4533 0.2098 0.2626 IR Inten -- 0.0011 6.3422 0.0000 Raman Activ -- 17.1905 0.0022 3.8774 Depolar (P) -- 0.7500 0.7311 0.5417 Depolar (U) -- 0.8571 0.8447 0.7027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.03 0.28 5 1 -0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 0.03 0.36 0.08 9 6 0.20 -0.17 -0.04 0.04 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 1 0.26 -0.23 -0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.03 -0.28 13 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.19 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.2638 575.0586 876.1868 Red. masses -- 1.5772 2.6384 1.5947 Frc consts -- 0.2593 0.5141 0.7213 IR Inten -- 1.2949 0.0000 166.0661 Raman Activ -- 0.0000 36.2908 0.3570 Depolar (P) -- 0.7289 0.7496 0.7214 Depolar (U) -- 0.8432 0.8569 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.17 0.00 -0.03 3 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.16 -0.04 -0.04 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.42 -0.02 0.14 5 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.41 0.00 0.21 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.42 0.03 0.14 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.17 0.04 -0.04 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.12 0.00 0.00 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.11 -0.02 -0.02 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.29 -0.03 0.08 13 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.24 0.00 0.14 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.29 0.03 0.08 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.11 0.02 -0.02 10 11 12 A A A Frequencies -- 876.7029 905.3484 909.7704 Red. masses -- 1.3981 1.1819 1.1450 Frc consts -- 0.6331 0.5708 0.5584 IR Inten -- 6.3151 30.2346 0.0202 Raman Activ -- 9.3923 0.0006 0.7424 Depolar (P) -- 0.7217 0.7237 0.7500 Depolar (U) -- 0.8383 0.8397 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 6 -0.08 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 1 -0.11 0.05 0.03 -0.17 -0.03 0.05 -0.29 0.20 0.08 4 1 0.24 -0.02 -0.13 -0.42 -0.01 0.17 0.20 -0.11 -0.25 5 1 0.35 0.00 -0.13 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 0.00 0.03 0.02 0.02 0.04 -0.01 -0.02 -0.02 -0.04 7 1 0.24 0.02 -0.13 0.43 -0.02 -0.17 -0.20 -0.11 0.25 8 1 -0.11 -0.05 0.03 0.17 -0.03 -0.05 0.29 0.19 -0.07 9 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 6 0.13 0.00 -0.05 0.00 -0.06 0.00 0.00 0.01 0.00 11 1 0.16 -0.06 -0.04 -0.19 -0.02 0.05 0.28 -0.20 -0.07 12 1 -0.37 0.01 0.17 -0.41 -0.02 0.16 -0.22 0.11 0.26 13 1 -0.47 0.00 0.19 0.00 -0.11 0.00 0.00 -0.07 0.00 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 -0.37 -0.01 0.17 0.41 -0.02 -0.16 0.22 0.10 -0.26 16 1 0.16 0.06 -0.04 0.19 -0.02 -0.05 -0.28 -0.19 0.07 13 14 15 A A A Frequencies -- 1019.2471 1086.8616 1097.0478 Red. masses -- 1.2975 1.9494 1.2745 Frc consts -- 0.7942 1.3568 0.9037 IR Inten -- 3.4465 0.0016 38.2134 Raman Activ -- 0.0001 36.6717 0.0016 Depolar (P) -- 0.3420 0.1279 0.1227 Depolar (U) -- 0.5097 0.2268 0.2186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 -0.23 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 4 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.01 -0.04 0.00 0.03 11 1 -0.23 0.29 0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 12 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.21 13 1 0.00 0.20 0.00 -0.33 0.00 0.18 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 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.21 16 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5127 1135.1446 1137.6131 Red. masses -- 1.0522 1.7021 1.0263 Frc consts -- 0.7604 1.2923 0.7826 IR Inten -- 0.0000 4.3638 2.7821 Raman Activ -- 3.5742 0.0001 0.0000 Depolar (P) -- 0.7500 0.7270 0.4054 Depolar (U) -- 0.8571 0.8419 0.5769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 4 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 -0.26 0.16 -0.10 0.31 -0.27 0.09 0.23 -0.12 0.05 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.36 0.18 -0.08 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 13 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 0.25 -0.16 0.10 0.31 -0.27 0.10 0.23 -0.12 0.05 16 1 -0.22 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9772 1222.2139 1247.6723 Red. masses -- 1.2572 1.1708 1.2330 Frc consts -- 1.0053 1.0305 1.1309 IR Inten -- 0.0000 0.0000 0.0004 Raman Activ -- 21.0293 12.7237 7.6961 Depolar (P) -- 0.6663 0.0878 0.7500 Depolar (U) -- 0.7997 0.1614 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 -0.16 0.00 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 4 1 -0.40 -0.20 0.00 -0.03 -0.02 -0.01 0.34 0.06 -0.09 5 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.02 -0.02 7 1 -0.40 0.20 0.00 -0.03 0.02 -0.01 -0.34 0.07 0.09 8 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 9 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 0.16 0.00 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 12 1 0.40 0.20 0.00 0.03 0.02 0.01 -0.34 -0.06 0.09 13 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 0.03 -0.02 0.01 0.34 -0.07 -0.09 16 1 0.16 -0.01 -0.01 -0.43 -0.02 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.4703 1367.6260 1391.4191 Red. masses -- 1.3417 1.4598 1.8706 Frc consts -- 1.2700 1.6087 2.1338 IR Inten -- 6.2269 2.9477 0.0000 Raman Activ -- 0.0003 0.0001 23.9066 Depolar (P) -- 0.7485 0.5303 0.2117 Depolar (U) -- 0.8562 0.6931 0.3494 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 4 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.40 -0.07 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 12 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.6644 1414.2868 1575.0665 Red. masses -- 1.3667 1.9613 1.4012 Frc consts -- 1.6047 2.3113 2.0481 IR Inten -- 0.0003 1.1625 4.8888 Raman Activ -- 26.1013 0.0067 0.0000 Depolar (P) -- 0.7500 0.7474 0.2649 Depolar (U) -- 0.8571 0.8554 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.08 -0.20 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 4 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 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 0.02 -0.08 -0.02 -0.01 -0.02 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.8961 1677.6212 1679.4461 Red. masses -- 1.2451 1.4303 1.2227 Frc consts -- 1.8918 2.3717 2.0319 IR Inten -- 0.0000 0.2017 11.5511 Raman Activ -- 18.2746 0.0015 0.0011 Depolar (P) -- 0.7500 0.7423 0.7417 Depolar (U) -- 0.8571 0.8521 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 3 1 -0.08 0.26 -0.01 -0.11 0.34 -0.03 -0.07 0.33 -0.05 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 9 6 0.00 0.00 0.02 0.01 -0.07 -0.02 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 11 1 0.08 -0.26 0.02 -0.10 0.34 -0.03 -0.07 0.33 -0.05 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.28 0.07 0.15 0.32 13 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.08 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6830 1731.6297 3299.0979 Red. masses -- 1.2181 2.5087 1.0603 Frc consts -- 2.0273 4.4321 6.7996 IR Inten -- 0.0008 0.0000 18.9216 Raman Activ -- 18.7591 3.2956 0.7105 Depolar (P) -- 0.7471 0.7500 0.5933 Depolar (U) -- 0.8552 0.8571 0.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.28 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.34 0.18 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.25 6 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.10 0.28 0.15 8 1 0.08 0.33 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.22 9 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.22 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.10 -0.29 0.15 13 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 14 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 15 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 0.13 0.37 0.19 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.30 34 35 36 A A A Frequencies -- 3299.5446 3303.9202 3305.9059 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7919 6.8386 6.8067 IR Inten -- 0.2485 0.0230 42.0085 Raman Activ -- 47.9498 149.1422 0.0736 Depolar (P) -- 0.7487 0.2667 0.5051 Depolar (U) -- 0.8563 0.4211 0.6712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 -0.05 -0.01 -0.28 0.05 0.01 0.25 0.06 0.02 0.34 4 1 0.09 -0.27 0.14 -0.11 0.31 -0.16 -0.11 0.32 -0.17 5 1 0.01 0.00 0.03 0.15 0.00 0.37 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.12 -0.35 -0.18 -0.10 -0.29 -0.15 0.11 0.32 0.17 8 1 0.06 -0.02 0.34 0.04 -0.01 0.22 -0.06 0.02 -0.34 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 0.06 0.01 0.35 -0.04 -0.01 -0.23 0.06 0.01 0.33 12 1 -0.12 0.35 -0.19 0.10 -0.29 0.15 -0.11 0.31 -0.16 13 1 0.01 0.00 0.02 -0.14 0.00 -0.35 0.01 0.00 0.01 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.10 0.30 0.16 0.10 0.28 0.15 0.10 0.29 0.15 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.22 -0.05 0.01 -0.32 37 38 39 A A A Frequencies -- 3316.7336 3319.2959 3372.2326 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0504 7.0347 7.4681 IR Inten -- 26.4691 0.0222 6.3472 Raman Activ -- 0.2263 319.2465 0.0718 Depolar (P) -- 0.1800 0.1423 0.7376 Depolar (U) -- 0.3050 0.2492 0.8490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.35 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.28 0.14 5 1 0.22 0.00 0.56 0.22 0.00 0.54 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.28 -0.14 8 1 -0.03 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.35 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 12 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 0.24 0.00 0.59 -0.20 0.00 -0.51 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.11 -0.06 -0.10 -0.30 -0.15 16 1 -0.04 0.01 -0.22 0.04 -0.01 0.25 -0.06 0.03 -0.37 40 41 42 A A A Frequencies -- 3377.8430 3378.2526 3382.7475 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4922 7.4884 7.4985 IR Inten -- 0.0411 0.0025 43.2375 Raman Activ -- 122.7875 95.7331 0.1114 Depolar (P) -- 0.6460 0.7389 0.6764 Depolar (U) -- 0.7850 0.8499 0.8070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.03 -0.05 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.04 0.02 0.22 0.07 0.03 0.46 -0.06 -0.03 -0.37 4 1 0.06 -0.18 0.09 0.12 -0.35 0.17 -0.09 0.28 -0.13 5 1 0.06 0.00 0.15 0.02 0.00 0.04 -0.07 0.00 -0.16 6 6 -0.02 -0.03 -0.05 0.01 0.01 0.03 0.01 0.02 0.04 7 1 0.12 0.35 0.17 -0.07 -0.20 -0.09 -0.09 -0.28 -0.13 8 1 0.07 -0.03 0.43 -0.04 0.02 -0.27 -0.06 0.03 -0.37 9 6 0.01 -0.02 0.03 0.02 -0.03 0.05 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.04 -0.02 -0.25 -0.07 -0.03 -0.44 -0.06 -0.03 -0.36 12 1 -0.07 0.21 -0.10 -0.11 0.34 -0.16 -0.09 0.27 -0.13 13 1 -0.06 0.00 -0.16 -0.02 0.00 -0.04 -0.06 0.00 -0.16 14 6 0.02 0.03 0.05 -0.01 -0.01 -0.03 0.01 0.02 0.04 15 1 -0.12 -0.35 -0.17 0.06 0.18 0.09 -0.09 -0.26 -0.12 16 1 -0.07 0.03 -0.44 0.04 -0.02 0.26 -0.05 0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 393.16660 447.31909 730.14150 X 0.99990 0.00280 0.01383 Y -0.00280 1.00000 -0.00007 Z -0.01383 0.00003 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19363 0.11863 Rotational constants (GHZ): 4.59027 4.03457 2.47177 1 imaginary frequencies ignored. Zero-point vibrational energy 400704.2 (Joules/Mol) 95.77060 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.79 570.05 603.31 607.35 715.21 (Kelvin) 760.05 827.38 1260.64 1261.38 1302.59 1308.96 1466.47 1563.75 1578.41 1593.46 1633.22 1636.77 1676.14 1758.49 1795.12 1823.60 1967.71 2001.94 2031.07 2034.84 2266.17 2310.52 2413.72 2416.35 2418.13 2491.43 4746.66 4747.30 4753.60 4756.46 4772.03 4775.72 4851.88 4859.96 4860.55 4867.01 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.846 73.258 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.356 14.884 7.774 Vibration 1 0.642 1.826 2.046 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.187 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814714D-57 -57.088995 -131.452268 Total V=0 0.129200D+14 13.111261 30.189795 Vib (Bot) 0.217301D-69 -69.662939 -160.404844 Vib (Bot) 1 0.947000D+00 -0.023650 -0.054456 Vib (Bot) 2 0.451104D+00 -0.345723 -0.796058 Vib (Bot) 3 0.418965D+00 -0.377822 -0.869968 Vib (Bot) 4 0.415285D+00 -0.381654 -0.878791 Vib (Bot) 5 0.331476D+00 -0.479547 -1.104199 Vib (Bot) 6 0.303234D+00 -0.518222 -1.193251 Vib (Bot) 7 0.266296D+00 -0.574636 -1.323148 Vib (V=0) 0.344601D+01 0.537317 1.237218 Vib (V=0) 1 0.157089D+01 0.196146 0.451644 Vib (V=0) 2 0.117342D+01 0.069454 0.159923 Vib (V=0) 3 0.115233D+01 0.061576 0.141784 Vib (V=0) 4 0.114997D+01 0.060687 0.139736 Vib (V=0) 5 0.109990D+01 0.041352 0.095217 Vib (V=0) 6 0.108477D+01 0.035336 0.081364 Vib (V=0) 7 0.106649D+01 0.027958 0.064375 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128276D+06 5.108147 11.761943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043867 0.000040246 0.000016542 2 6 -0.000058154 0.000083693 -0.000076517 3 1 -0.000027134 -0.000005436 0.000041029 4 1 0.000002379 -0.000042797 -0.000025534 5 1 0.000003331 0.000006234 0.000022103 6 6 0.000179108 0.000026538 0.000149460 7 1 0.000008890 -0.000028629 -0.000050732 8 1 0.000010246 -0.000020997 0.000006039 9 6 0.000043959 -0.000021846 -0.000115693 10 6 -0.000005582 -0.000055138 0.000063622 11 1 0.000009166 0.000033693 0.000005153 12 1 0.000003102 0.000015105 -0.000018898 13 1 -0.000010007 -0.000008063 -0.000007488 14 6 -0.000092002 -0.000078112 -0.000004490 15 1 -0.000022696 0.000001749 -0.000001326 16 1 -0.000000739 0.000053760 -0.000003268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179108 RMS 0.000051578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143636 RMS 0.000041548 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 --- -0.05370 0.01003 0.01150 0.01402 0.01610 Eigenvalues --- 0.02144 0.02357 0.02765 0.03143 0.03427 Eigenvalues --- 0.03705 0.03937 0.04987 0.05414 0.06027 Eigenvalues --- 0.08278 0.11863 0.12477 0.12531 0.12924 Eigenvalues --- 0.13281 0.13827 0.15078 0.16454 0.16734 Eigenvalues --- 0.19566 0.23328 0.30038 0.35100 0.35854 Eigenvalues --- 0.36321 0.36755 0.37802 0.39061 0.39227 Eigenvalues --- 0.39337 0.39619 0.39950 0.44154 0.49177 Eigenvalues --- 0.52370 0.615171000.000001000.000001000.00000 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 -0.14691 -0.01310 -0.01938 0.14982 0.43710 R6 R7 R8 R9 R10 1 0.08731 -0.00062 0.14440 -0.13555 0.04275 R11 R12 R13 R14 R15 1 -0.04770 0.10765 0.22561 0.01831 0.01162 R16 R17 R18 R19 R20 1 -0.38569 -0.09144 -0.19876 -0.20762 -0.08591 R21 R22 R23 R24 R25 1 0.03268 0.14048 0.01163 0.01715 0.00078 R26 R27 R28 A1 A2 1 -0.14398 -0.00367 -0.01301 0.06910 0.07184 A3 A4 A5 A6 A7 1 0.01605 0.02834 -0.01350 -0.01645 -0.06703 A8 A9 A10 A11 A12 1 -0.06749 -0.01906 -0.06613 -0.06861 -0.01586 A13 A14 A15 A16 A17 1 -0.02607 0.02361 0.01239 0.05068 0.06406 A18 D1 D2 D3 D4 1 0.01958 -0.11922 -0.11103 0.17321 0.18140 D5 D6 D7 D8 D9 1 0.17288 -0.11451 0.17217 -0.11522 -0.13131 D10 D11 D12 D13 D14 1 -0.09788 0.14978 0.18321 0.10900 -0.14327 D15 D16 1 0.13478 -0.11749 Angle between quadratic step and forces= 71.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045707 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62569 -0.00009 0.00000 -0.00036 -0.00036 2.62534 R2 2.03003 -0.00004 0.00000 -0.00001 -0.00001 2.03002 R3 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R4 5.05725 -0.00002 0.00000 0.00109 0.00109 5.05834 R5 3.81652 -0.00007 0.00000 0.00154 0.00154 3.81806 R6 4.51979 0.00002 0.00000 0.00091 0.00091 4.52070 R7 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R8 2.62558 -0.00014 0.00000 -0.00025 -0.00025 2.62534 R9 5.05804 0.00000 0.00000 0.00031 0.00031 5.05834 R10 5.24746 0.00002 0.00000 0.00007 0.00007 5.24753 R11 5.24580 0.00004 0.00000 0.00173 0.00173 5.24753 R12 4.51898 0.00006 0.00000 0.00172 0.00172 4.52070 R13 4.64261 -0.00001 0.00000 0.00070 0.00070 4.64331 R14 2.03331 0.00004 0.00000 0.00002 0.00002 2.03333 R15 2.03008 -0.00004 0.00000 -0.00006 -0.00006 2.03002 R16 3.81749 0.00003 0.00000 0.00057 0.00057 3.81806 R17 4.52000 0.00001 0.00000 0.00070 0.00070 4.52070 R18 4.64231 0.00006 0.00000 0.00100 0.00100 4.64331 R19 4.64403 -0.00005 0.00000 -0.00072 -0.00072 4.64331 R20 4.51965 0.00006 0.00000 0.00105 0.00105 4.52070 R21 5.24776 -0.00006 0.00000 -0.00023 -0.00023 5.24753 R22 2.62543 -0.00010 0.00000 -0.00009 -0.00009 2.62534 R23 2.03011 -0.00004 0.00000 -0.00009 -0.00009 2.03002 R24 2.03332 -0.00003 0.00000 0.00002 0.00002 2.03333 R25 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R26 2.62573 -0.00011 0.00000 -0.00039 -0.00039 2.62534 R27 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R28 2.03017 -0.00006 0.00000 -0.00015 -0.00015 2.03002 A1 2.07466 -0.00001 0.00000 0.00009 0.00009 2.07474 A2 2.07714 -0.00003 0.00000 -0.00006 -0.00006 2.07707 A3 1.98608 0.00005 0.00000 0.00043 0.00043 1.98651 A4 2.06281 -0.00001 0.00000 0.00001 0.00001 2.06283 A5 2.10304 0.00001 0.00000 0.00010 0.00010 2.10314 A6 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A7 2.07720 -0.00005 0.00000 -0.00013 -0.00013 2.07707 A8 2.07461 0.00004 0.00000 0.00014 0.00014 2.07474 A9 1.98627 0.00001 0.00000 0.00025 0.00025 1.98651 A10 2.07475 -0.00001 0.00000 0.00000 0.00000 2.07474 A11 2.07712 0.00001 0.00000 -0.00005 -0.00005 2.07707 A12 1.98640 0.00002 0.00000 0.00012 0.00012 1.98651 A13 2.06288 0.00001 0.00000 -0.00005 -0.00005 2.06283 A14 2.10307 -0.00005 0.00000 0.00007 0.00007 2.10314 A15 2.06267 0.00003 0.00000 0.00015 0.00015 2.06283 A16 2.07710 -0.00002 0.00000 -0.00002 -0.00002 2.07707 A17 2.07457 0.00001 0.00000 0.00018 0.00018 2.07474 A18 1.98640 0.00001 0.00000 0.00011 0.00011 1.98651 D1 -2.87130 -0.00002 0.00000 0.00027 0.00027 -2.87103 D2 0.62528 -0.00004 0.00000 -0.00024 -0.00024 0.62503 D3 -0.31681 0.00002 0.00000 0.00125 0.00125 -0.31556 D4 -3.10342 0.00000 0.00000 0.00074 0.00074 -3.10268 D5 3.10280 0.00000 0.00000 -0.00012 -0.00012 3.10268 D6 -0.62546 -0.00001 0.00000 0.00043 0.00043 -0.62503 D7 0.31619 -0.00002 0.00000 -0.00062 -0.00062 0.31556 D8 2.87111 -0.00002 0.00000 -0.00007 -0.00007 2.87103 D9 2.87096 0.00002 0.00000 0.00008 0.00008 2.87103 D10 -0.62568 0.00002 0.00000 0.00065 0.00065 -0.62503 D11 0.31564 -0.00002 0.00000 -0.00008 -0.00008 0.31556 D12 3.10219 -0.00003 0.00000 0.00050 0.00050 3.10268 D13 -3.10264 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D14 0.62560 0.00001 0.00000 -0.00057 -0.00057 0.62503 D15 -0.31605 0.00000 0.00000 0.00049 0.00049 -0.31556 D16 -2.87100 0.00000 0.00000 -0.00004 -0.00004 -2.87103 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-2.298845D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3895 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6762 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0196 -DE/DX = -0.0001 ! ! R6 R(1,16) 2.3918 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R8 R(2,6) 1.3894 -DE/DX = -0.0001 ! ! R9 R(2,9) 2.6766 -DE/DX = 0.0 ! ! R10 R(2,11) 2.7768 -DE/DX = 0.0 ! ! R11 R(3,10) 2.776 -DE/DX = 0.0 ! ! R12 R(3,14) 2.3913 -DE/DX = 0.0001 ! ! R13 R(4,14) 2.4568 -DE/DX = 0.0 ! ! R14 R(6,7) 1.076 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,9) 2.0201 -DE/DX = 0.0 ! ! R17 R(6,11) 2.3919 -DE/DX = 0.0 ! ! R18 R(6,12) 2.4566 -DE/DX = 0.0001 ! ! R19 R(7,9) 2.4575 -DE/DX = -0.0001 ! ! R20 R(8,9) 2.3917 -DE/DX = 0.0001 ! ! R21 R(8,10) 2.777 -DE/DX = -0.0001 ! ! R22 R(9,10) 1.3893 -DE/DX = -0.0001 ! ! R23 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R24 R(9,12) 1.076 -DE/DX = 0.0 ! ! R25 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R26 R(10,14) 1.3895 -DE/DX = -0.0001 ! ! R27 R(14,15) 1.076 -DE/DX = 0.0 ! ! R28 R(14,16) 1.0743 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 118.869 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0113 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.7939 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 118.1906 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.4954 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.1887 -DE/DX = 0.0 ! ! A7 A(2,6,7) 119.0149 -DE/DX = -0.0001 ! ! A8 A(2,6,8) 118.8663 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8046 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.8744 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0104 -DE/DX = 0.0 ! ! A12 A(11,9,12) 113.8121 -DE/DX = 0.0 ! ! A13 A(9,10,13) 118.1945 -DE/DX = 0.0 ! ! A14 A(9,10,14) 120.497 -DE/DX = 0.0 ! ! A15 A(13,10,14) 118.1825 -DE/DX = 0.0 ! ! A16 A(10,14,15) 119.0088 -DE/DX = 0.0 ! ! A17 A(10,14,16) 118.864 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8123 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -164.5134 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 35.8256 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -18.1521 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -177.813 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 177.7775 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -35.8363 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 18.1162 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 164.5024 -DE/DX = 0.0 ! ! D9 D(11,9,10,13) 164.4938 -DE/DX = 0.0 ! ! D10 D(11,9,10,14) -35.8489 -DE/DX = 0.0 ! ! D11 D(12,9,10,13) 18.085 -DE/DX = 0.0 ! ! D12 D(12,9,10,14) 177.7423 -DE/DX = 0.0 ! ! D13 D(9,10,14,15) -177.7683 -DE/DX = 0.0 ! ! D14 D(9,10,14,16) 35.8443 -DE/DX = 0.0 ! ! D15 D(13,10,14,15) -18.1086 -DE/DX = 0.0 ! ! 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ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 17:55:06 2011.