Entering Link 1 = C:\G03W\l1.exe PID= 3252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Feb-2011 ****************************************** %chk=b_ts_chair_guess_opt.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 4 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 H 10 B10 3 A9 1 D8 0 C 10 B11 3 A10 1 D9 0 H 12 B12 10 A11 3 D10 0 C 12 B13 10 A12 3 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07557 B2 1.38879 B3 1.07226 B4 1.07395 B5 1.3885 B6 1.07395 B7 1.07228 B8 3.89605 B9 3.08404 B10 1.07395 B11 1.3885 B12 1.07557 B13 1.38879 B14 1.07226 B15 1.07395 A1 117.84645 A2 121.41221 A3 121.12235 A4 124.29671 A5 121.12425 A6 121.4266 A7 58.32693 A8 61.10136 A9 83.8415 A10 56.24868 A11 117.85683 A12 124.29671 A13 121.41221 A14 121.12235 D1 0.02999 D2 -179.981 D3 -179.99583 D4 0. D5 -179.97875 D6 -33.85748 D7 -46.90507 D8 -49.34749 D9 176.43495 D10 -123.6833 D11 56.34253 D12 -179.99583 D13 -0.00683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3888 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.4912 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.247 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.5451 calculate D2E/DX2 analytically ! ! R10 R(5,12) 2.1483 calculate D2E/DX2 analytically ! ! R11 R(5,14) 2.0024 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R14 R(6,9) 2.4513 calculate D2E/DX2 analytically ! ! R15 R(6,10) 2.1994 calculate D2E/DX2 analytically ! ! R16 R(6,11) 2.218 calculate D2E/DX2 analytically ! ! R17 R(7,10) 2.005 calculate D2E/DX2 analytically ! ! R18 R(7,12) 2.4649 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0739 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.3885 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.3888 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8568 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.2967 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4122 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1224 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4654 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.1243 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.4266 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4492 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 117.4491 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 121.4266 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.1243 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 117.8568 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 124.2967 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8465 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.1224 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4654 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.03 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.981 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -179.9958 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.0068 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 179.9742 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -0.0046 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -179.9788 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -0.0046 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -179.9788 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 179.9723 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -0.0019 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -179.9958 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) -0.0068 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 0.03 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -179.981 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 69 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075569 3 6 0 1.227972 0.000000 -0.648709 4 1 0 2.149562 -0.000479 -0.100609 5 1 0 1.289342 0.000305 -1.720903 6 6 0 -1.227597 0.000517 -0.648795 7 1 0 -1.288808 0.000957 -1.720997 8 1 0 -2.149445 0.000832 -0.101081 9 1 0 -1.867405 -1.846068 -2.128538 10 6 0 -0.951905 -1.970770 -1.584382 11 1 0 -1.025416 -2.205495 -0.538981 12 6 0 0.283051 -1.835178 -2.204405 13 1 0 0.295392 -1.599831 -3.253837 14 6 0 1.503492 -1.984000 -1.558562 15 1 0 2.431307 -1.868764 -2.083558 16 1 0 1.552554 -2.219249 -0.511844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075569 0.000000 3 C 1.388790 2.116849 0.000000 4 H 2.151915 2.450309 1.072260 0.000000 5 H 2.150328 3.079393 1.073949 1.834484 0.000000 6 C 1.388499 2.116702 2.455569 3.421361 2.735762 7 H 2.150083 3.079255 2.735687 3.801058 2.578150 8 H 2.151821 2.450433 3.421526 4.299007 3.801194 9 H 3.380213 4.142640 3.896051 4.863611 3.679716 10 C 2.701911 3.444619 3.084037 3.962667 2.987802 11 H 2.491222 2.919325 3.154997 3.890341 3.408900 12 C 2.882255 3.769114 2.584752 3.357966 2.148346 13 H 3.637880 4.624984 3.196226 3.992333 2.428633 14 C 2.936981 3.624278 2.200000 2.545071 2.002419 15 H 3.707391 4.402683 2.645579 2.738970 2.220140 16 H 2.756352 3.139327 2.247032 2.334196 2.541166 6 7 8 9 10 6 C 0.000000 7 H 1.073947 0.000000 8 H 1.072285 1.834346 0.000000 9 H 2.451299 1.977970 2.757022 0.000000 10 C 2.199386 2.004962 2.742535 1.072285 0.000000 11 H 2.217978 2.516937 2.514573 1.834346 1.073947 12 C 2.841083 2.464917 3.702963 2.151821 1.388499 13 H 3.415678 2.724301 4.298747 2.450433 2.116702 14 C 3.496403 3.429778 4.405424 3.421526 2.455569 15 H 4.352050 4.179302 5.330000 4.299007 3.421361 16 H 3.560247 3.803249 4.336160 3.801194 2.735762 11 12 13 14 15 11 H 0.000000 12 C 2.150083 0.000000 13 H 3.079255 1.075569 0.000000 14 C 2.735687 1.388790 2.116849 0.000000 15 H 3.801058 2.151915 2.450309 1.072260 0.000000 16 H 2.578150 2.150328 3.079393 1.073949 1.834484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254443 -0.749288 0.214554 2 1 0 1.809449 -1.176402 1.030882 3 6 0 0.195850 -1.483267 -0.304477 4 1 0 -0.064871 -2.444894 0.091806 5 1 0 -0.393400 -1.107183 -1.119775 6 6 0 1.643610 0.499410 -0.251531 7 1 0 1.126697 0.974422 -1.064259 8 1 0 2.469834 1.026163 0.183992 9 1 0 0.109546 2.409112 -0.159032 10 6 0 -0.226824 1.508153 0.315229 11 1 0 0.210067 1.254761 1.263007 12 6 0 -1.190461 0.697999 -0.270419 13 1 0 -1.592988 1.002115 -1.220332 14 6 0 -1.669104 -0.479059 0.290091 15 1 0 -2.415308 -1.070054 -0.203515 16 1 0 -1.304113 -0.831723 1.236546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7687925 3.6539476 2.3288445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4669346576 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) = -231.546977374 A.U. after 14 cycles Convg = 0.2507D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 47 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.94D-15 Conv= 1.00D-12. Inverted reduced A of dimension 244 with in-core refinement. Isotropic polarizability for W= 0.000000 68.70 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 -- -11.18187 -11.17253 -11.16851 -11.16230 -11.16147 Alpha occ. eigenvalues -- -11.15982 -1.10042 -1.03472 -0.95838 -0.87450 Alpha occ. eigenvalues -- -0.77461 -0.74687 -0.66188 -0.64506 -0.61523 Alpha occ. eigenvalues -- -0.58779 -0.54227 -0.52668 -0.51781 -0.50284 Alpha occ. eigenvalues -- -0.44968 -0.31550 -0.26328 Alpha virt. eigenvalues -- 0.11885 0.17781 0.27132 0.28583 0.29727 Alpha virt. eigenvalues -- 0.30091 0.32104 0.35901 0.36651 0.37634 Alpha virt. eigenvalues -- 0.38405 0.39714 0.41420 0.53137 0.55058 Alpha virt. eigenvalues -- 0.58334 0.59289 0.85606 0.89532 0.93219 Alpha virt. eigenvalues -- 0.94215 0.99125 1.00867 1.03121 1.05939 Alpha virt. eigenvalues -- 1.07061 1.07374 1.13509 1.16746 1.19843 Alpha virt. eigenvalues -- 1.21860 1.28144 1.30225 1.32611 1.33966 Alpha virt. eigenvalues -- 1.36958 1.37647 1.40097 1.41906 1.42982 Alpha virt. eigenvalues -- 1.47904 1.56758 1.64740 1.66343 1.71983 Alpha virt. eigenvalues -- 1.74107 1.85419 1.99429 2.20417 2.23782 Alpha virt. eigenvalues -- 2.46875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282120 0.405262 0.438578 -0.046050 -0.051273 0.433714 2 H 0.405262 0.450918 -0.037818 -0.001364 0.001805 -0.038873 3 C 0.438578 -0.037818 5.399208 0.391914 0.416149 -0.090292 4 H -0.046050 -0.001364 0.391914 0.460376 -0.020714 0.002316 5 H -0.051273 0.001805 0.416149 -0.020714 0.462393 0.002008 6 C 0.433714 -0.038873 -0.090292 0.002316 0.002008 5.369794 7 H -0.049287 0.001742 0.002100 -0.000007 0.001303 0.407606 8 H -0.046472 -0.001323 0.002247 -0.000040 0.000004 0.391488 9 H 0.001339 -0.000017 0.000263 -0.000001 -0.000020 -0.011056 10 C -0.044264 0.000245 -0.022942 0.000267 0.000328 0.028459 11 H -0.009096 0.000232 0.000862 -0.000006 0.000126 -0.016832 12 C -0.028155 -0.000078 -0.068712 0.001477 -0.028785 -0.032668 13 H 0.000193 0.000001 0.000174 -0.000013 0.000460 0.000259 14 C -0.020243 -0.000020 0.035463 -0.003942 -0.037105 -0.006991 15 H 0.000646 -0.000004 -0.004825 -0.000082 -0.001000 0.000014 16 H -0.003687 0.000202 -0.013588 -0.001244 0.001107 0.000194 7 8 9 10 11 12 1 C -0.049287 -0.046472 0.001339 -0.044264 -0.009096 -0.028155 2 H 0.001742 -0.001323 -0.000017 0.000245 0.000232 -0.000078 3 C 0.002100 0.002247 0.000263 -0.022942 0.000862 -0.068712 4 H -0.000007 -0.000040 -0.000001 0.000267 -0.000006 0.001477 5 H 0.001303 0.000004 -0.000020 0.000328 0.000126 -0.028785 6 C 0.407606 0.391488 -0.011056 0.028459 -0.016832 -0.032668 7 H 0.448933 -0.020828 -0.003685 -0.028760 0.000825 -0.012073 8 H -0.020828 0.457914 -0.000039 -0.000753 -0.000525 0.000807 9 H -0.003685 -0.000039 0.461758 0.394499 -0.019045 -0.047860 10 C -0.028760 -0.000753 0.394499 5.410901 0.401647 0.446418 11 H 0.000825 -0.000525 -0.019045 0.401647 0.437340 -0.049106 12 C -0.012073 0.000807 -0.047860 0.446418 -0.049106 5.355757 13 H 0.000523 -0.000006 -0.001178 -0.037819 0.001750 0.404138 14 C 0.000204 0.000003 0.002366 -0.093500 0.001637 0.433242 15 H -0.000002 0.000000 -0.000044 0.002300 0.000001 -0.047818 16 H 0.000024 0.000002 -0.000007 0.001640 0.001261 -0.047793 13 14 15 16 1 C 0.000193 -0.020243 0.000646 -0.003687 2 H 0.000001 -0.000020 -0.000004 0.000202 3 C 0.000174 0.035463 -0.004825 -0.013588 4 H -0.000013 -0.003942 -0.000082 -0.001244 5 H 0.000460 -0.037105 -0.001000 0.001107 6 C 0.000259 -0.006991 0.000014 0.000194 7 H 0.000523 0.000204 -0.000002 0.000024 8 H -0.000006 0.000003 0.000000 0.000002 9 H -0.001178 0.002366 -0.000044 -0.000007 10 C -0.037819 -0.093500 0.002300 0.001640 11 H 0.001750 0.001637 0.000001 0.001261 12 C 0.404138 0.433242 -0.047818 -0.047793 13 H 0.449083 -0.039859 -0.001100 0.001750 14 C -0.039859 5.382568 0.391309 0.397078 15 H -0.001100 0.391309 0.453152 -0.019090 16 H 0.001750 0.397078 -0.019090 0.429402 Mulliken atomic charges: 1 1 C -0.263325 2 H 0.219089 3 C -0.448780 4 H 0.217114 5 H 0.253214 6 C -0.439140 7 H 0.251382 8 H 0.217522 9 H 0.222728 10 C -0.458667 11 H 0.248929 12 C -0.278794 13 H 0.221645 14 C -0.442208 15 H 0.226541 16 H 0.252750 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.044236 2 H 0.000000 3 C 0.021548 4 H 0.000000 5 H 0.000000 6 C 0.029764 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.012990 11 H 0.000000 12 C -0.057149 13 H 0.000000 14 C 0.037082 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.058604 2 H 0.025755 3 C -0.130870 4 H 0.043847 5 H 0.066087 6 C -0.034361 7 H 0.064579 8 H 0.033432 9 H 0.053645 10 C -0.119401 11 H 0.054358 12 C -0.090731 13 H 0.028973 14 C -0.028987 15 H 0.041278 16 H 0.051002 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032850 2 H 0.000000 3 C -0.020936 4 H 0.000000 5 H 0.000000 6 C 0.063649 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.011398 11 H 0.000000 12 C -0.061758 13 H 0.000000 14 C 0.063292 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 588.2430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1365 Y= 0.0198 Z= 0.1543 Tot= 0.2069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6290 YY= -38.6816 ZZ= -39.0428 XY= 4.7127 XZ= 4.0430 YZ= -3.1123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1778 YY= 0.7695 ZZ= 0.4083 XY= 4.7127 XZ= 4.0430 YZ= -3.1123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4388 YYY= -0.5691 ZZZ= 1.0983 XYY= 1.0015 XXY= -1.7491 XXZ= 0.7701 XZZ= -1.4384 YZZ= 0.8085 YYZ= 0.3263 XYZ= -0.3058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.7233 YYYY= -314.5464 ZZZZ= -86.2493 XXXY= 22.2145 XXXZ= 22.2813 YYYX= 16.5545 YYYZ= -15.0100 ZZZX= 7.6991 ZZZY= -6.2318 XXYY= -121.9506 XXZZ= -83.6412 YYZZ= -69.6403 XXYZ= -3.9885 YYXZ= 6.2455 ZZXY= 2.0617 N-N= 2.294669346576D+02 E-N=-9.969902084996D+02 KE= 2.312104121913D+02 Exact polarizability: 87.478 1.662 72.303 -2.279 -0.718 46.305 Approx polarizability: 84.476 4.447 71.803 1.979 -2.747 40.824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002895351 0.027614982 -0.004821846 2 1 -0.000157852 -0.002723177 0.000339707 3 6 -0.001634127 -0.010740586 -0.009611023 4 1 -0.000168818 0.008036583 0.000342432 5 1 0.003532256 0.043361306 0.014249478 6 6 0.023162946 -0.014917818 -0.012956268 7 1 -0.002972741 0.037845570 0.010211538 8 1 -0.000124349 -0.002370713 0.000128408 9 1 0.000906158 -0.012560176 -0.002323947 10 6 0.011670421 0.008873332 0.009787568 11 1 -0.001089249 -0.023694387 -0.010936703 12 6 -0.011405344 -0.054293046 -0.003871883 13 1 0.000301813 0.002061393 -0.000465029 14 6 -0.025598753 0.016615085 0.018893965 15 1 -0.000221072 -0.001015424 -0.000128204 16 1 0.000903361 -0.022092923 -0.008838191 ------------------------------------------------------------------- Cartesian Forces: Max 0.054293046 RMS 0.015653394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031073929 RMS 0.011172010 Search for a saddle point. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08114 0.00660 0.01384 0.01638 0.02117 Eigenvalues --- 0.02214 0.02222 0.02360 0.02516 0.02822 Eigenvalues --- 0.03153 0.04018 0.04695 0.04913 0.05669 Eigenvalues --- 0.08497 0.11252 0.11867 0.12082 0.12253 Eigenvalues --- 0.12531 0.13180 0.14483 0.15892 0.16562 Eigenvalues --- 0.19083 0.21891 0.23692 0.32973 0.38070 Eigenvalues --- 0.38593 0.39155 0.39331 0.39681 0.40169 Eigenvalues --- 0.40335 0.40413 0.40583 0.41006 0.47871 Eigenvalues --- 0.50394 0.551011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00156 -0.16473 0.13964 -0.07262 -0.01808 R6 R7 R8 R9 R10 1 0.01027 0.46018 -0.04281 0.22799 0.06290 R11 R12 R13 R14 R15 1 -0.03936 -0.00167 -0.00331 -0.23356 -0.44397 R16 R17 R18 R19 R20 1 0.01656 0.11675 -0.08356 0.01564 -0.00046 R21 R22 R23 R24 R25 1 0.16927 0.00249 -0.14526 0.00285 0.00281 A1 A2 A3 A4 A5 1 0.05456 0.00596 -0.06050 0.06491 -0.02809 A6 A7 A8 A9 A10 1 -0.03687 0.00670 0.00180 -0.00855 0.03637 A11 A12 A13 A14 A15 1 -0.04685 0.01036 -0.05719 0.06739 -0.01022 A16 A17 A18 D1 D2 1 -0.00658 0.01534 -0.00880 0.16911 -0.17882 D3 D4 D5 D6 D7 1 0.23060 -0.11732 -0.08132 0.07078 -0.14283 D8 D9 D10 D11 D12 1 0.00927 0.19740 0.24601 -0.15822 -0.10961 D13 D14 D15 D16 1 0.05533 -0.11846 0.10395 -0.06984 RFO step: Lambda0=7.439477684D-06 Lambda=-5.47092664D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.05268869 RMS(Int)= 0.00163071 Iteration 2 RMS(Cart)= 0.00169477 RMS(Int)= 0.00047351 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00047351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00034 0.00000 -0.00029 -0.00029 2.03224 R2 2.62443 -0.01329 0.00000 -0.00633 -0.00656 2.61787 R3 2.62388 -0.01318 0.00000 -0.01042 -0.01073 2.61315 R4 4.70773 0.01698 0.00000 0.06360 0.06362 4.77135 R5 2.02628 -0.00052 0.00000 0.00103 0.00064 2.02692 R6 2.02947 -0.00987 0.00000 -0.01105 -0.01098 2.01849 R7 4.15740 -0.01907 0.00000 -0.07117 -0.07205 4.08535 R8 4.24627 0.01316 0.00000 0.06210 0.06248 4.30875 R9 4.80949 0.00107 0.00000 -0.02391 -0.02318 4.78631 R10 4.05979 0.03081 0.00000 0.11533 0.11537 4.17516 R11 3.78402 0.02588 0.00000 0.09949 0.09907 3.88310 R12 2.02947 -0.01393 0.00000 -0.00931 -0.00925 2.02022 R13 2.02632 0.00017 0.00000 0.00013 0.00013 2.02645 R14 4.63228 0.01122 0.00000 0.00630 0.00657 4.63885 R15 4.15624 -0.01242 0.00000 -0.06326 -0.06414 4.09210 R16 4.19137 0.00162 0.00000 0.03774 0.03788 4.22925 R17 3.78883 0.03107 0.00000 0.11879 0.11885 3.90768 R18 4.65802 -0.00942 0.00000 0.01107 0.01183 4.66985 R19 2.02632 -0.00601 0.00000 -0.00126 -0.00139 2.02494 R20 2.02947 -0.00600 0.00000 -0.00576 -0.00580 2.02366 R21 2.62388 -0.01755 0.00000 -0.01139 -0.01159 2.61230 R22 2.03253 0.00091 0.00000 0.00011 0.00011 2.03264 R23 2.62443 -0.02547 0.00000 -0.01050 -0.01020 2.61424 R24 2.02628 -0.00024 0.00000 0.00000 0.00000 2.02627 R25 2.02947 -0.00745 0.00000 -0.00660 -0.00673 2.02274 A1 2.05681 0.00325 0.00000 0.01010 0.01036 2.06717 A2 2.05699 0.00293 0.00000 0.01117 0.01141 2.06840 A3 2.16939 -0.00618 0.00000 -0.02126 -0.02215 2.14723 A4 2.11904 0.00514 0.00000 0.00510 0.00487 2.12391 A5 2.11398 -0.01026 0.00000 -0.01411 -0.01494 2.09904 A6 2.05016 0.00512 0.00000 0.00902 0.00831 2.05847 A7 2.11402 0.00620 0.00000 0.00099 -0.00025 2.11377 A8 2.11929 -0.00315 0.00000 0.00265 0.00231 2.12160 A9 2.04987 -0.00306 0.00000 -0.00366 -0.00401 2.04587 A10 2.04987 0.00197 0.00000 0.00441 0.00367 2.05354 A11 2.11929 0.00698 0.00000 0.00565 0.00503 2.12433 A12 2.11402 -0.00895 0.00000 -0.01008 -0.01080 2.10321 A13 2.05699 0.00921 0.00000 0.01144 0.01119 2.06818 A14 2.16939 -0.01784 0.00000 -0.02178 -0.02200 2.14738 A15 2.05681 0.00863 0.00000 0.01036 0.01010 2.06691 A16 2.11904 0.00039 0.00000 0.00233 0.00149 2.12053 A17 2.11398 -0.00083 0.00000 0.00075 -0.00014 2.11385 A18 2.05016 0.00044 0.00000 -0.00307 -0.00392 2.04624 D1 0.00052 -0.00764 0.00000 -0.05527 -0.05481 -0.05429 D2 -3.14126 -0.00889 0.00000 0.01035 0.01060 -3.13066 D3 -3.14152 -0.00481 0.00000 -0.02451 -0.02394 3.11772 D4 -0.00012 -0.00606 0.00000 0.04111 0.04147 0.04135 D5 3.14114 -0.01101 0.00000 -0.04584 -0.04518 3.09596 D6 -0.00008 -0.00063 0.00000 0.02327 0.02332 0.02324 D7 0.00000 -0.01385 0.00000 -0.07661 -0.07607 -0.07607 D8 -3.14122 -0.00347 0.00000 -0.00750 -0.00757 3.13440 D9 -0.00008 0.00683 0.00000 0.04501 0.04474 0.04466 D10 -3.14122 -0.00160 0.00000 0.00297 0.00282 -3.13841 D11 3.14111 -0.00316 0.00000 -0.02630 -0.02621 3.11490 D12 -0.00003 -0.01158 0.00000 -0.06834 -0.06813 -0.06816 D13 -3.14152 0.00333 0.00000 0.00043 0.00039 -3.14113 D14 -0.00012 0.01376 0.00000 0.08004 0.07963 0.07951 D15 0.00052 -0.00509 0.00000 -0.04160 -0.04150 -0.04098 D16 -3.14126 0.00533 0.00000 0.03801 0.03774 -3.10352 Item Value Threshold Converged? Maximum Force 0.031074 0.000450 NO RMS Force 0.011172 0.000300 NO Maximum Displacement 0.136742 0.001800 NO RMS Displacement 0.053516 0.001200 NO Predicted change in Energy=-1.911018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025131 -0.014826 -0.010578 2 1 0 0.026194 -0.063598 1.063729 3 6 0 1.242609 0.014204 -0.670887 4 1 0 2.172655 0.038823 -0.137151 5 1 0 1.275625 0.072666 -1.736916 6 6 0 -1.190162 -0.019229 -0.670299 7 1 0 -1.241321 0.069478 -1.734437 8 1 0 -2.119076 -0.048537 -0.135322 9 1 0 -1.884452 -1.875537 -2.118747 10 6 0 -0.966289 -1.973803 -1.575109 11 1 0 -1.027347 -2.247612 -0.541631 12 6 0 0.262524 -1.836973 -2.193366 13 1 0 0.285808 -1.585224 -3.238857 14 6 0 1.464055 -1.961907 -1.519204 15 1 0 2.403671 -1.850442 -2.023617 16 1 0 1.492473 -2.244706 -0.487240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075414 0.000000 3 C 1.385317 2.120050 0.000000 4 H 2.151920 2.461686 1.072598 0.000000 5 H 2.133456 3.069732 1.068141 1.834409 0.000000 6 C 1.382819 2.118571 2.433001 3.405314 2.688164 7 H 2.140723 3.074741 2.702610 3.769283 2.516949 8 H 2.148097 2.457669 3.404658 4.292621 3.755501 9 H 3.398989 4.130598 3.930131 4.904245 3.731940 10 C 2.695971 3.405491 3.106287 3.996418 3.039801 11 H 2.524888 2.908100 3.207057 3.953657 3.480815 12 C 2.853268 3.716097 2.589472 3.375683 2.209399 13 H 3.599428 4.571103 3.173028 3.977223 2.446254 14 C 2.852644 3.513198 2.161873 2.532806 2.054846 15 H 3.616527 4.286830 2.579699 2.679822 2.247894 16 H 2.711579 3.051673 2.280094 2.408260 2.641765 6 7 8 9 10 6 C 0.000000 7 H 1.069054 0.000000 8 H 1.072353 1.827991 0.000000 9 H 2.454774 2.084321 2.706834 0.000000 10 C 2.165447 2.067855 2.666188 1.071551 0.000000 11 H 2.238025 2.614856 2.488552 1.833129 1.070876 12 C 2.781048 2.471178 3.620230 2.148618 1.382369 13 H 3.350868 2.708032 4.216254 2.459463 2.118205 14 C 3.396985 3.389972 4.291263 3.402853 2.431015 15 H 4.254463 4.129853 5.221855 4.289252 3.401912 16 H 3.490386 3.792701 4.241496 3.768517 2.702287 11 12 13 14 15 11 H 0.000000 12 C 2.135561 0.000000 13 H 3.072159 1.075626 0.000000 14 C 2.691535 1.383394 2.118340 0.000000 15 H 3.758446 2.147908 2.456114 1.072258 0.000000 16 H 2.520409 2.142403 3.076094 1.070389 1.829257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252471 -0.706100 0.234790 2 1 0 1.784997 -1.079038 1.091440 3 6 0 0.246316 -1.488184 -0.308443 4 1 0 0.024774 -2.465999 0.072690 5 1 0 -0.294601 -1.150648 -1.165417 6 6 0 1.579641 0.546160 -0.252028 7 1 0 1.106043 0.940202 -1.125704 8 1 0 2.359093 1.134494 0.190982 9 1 0 0.010873 2.432349 -0.167324 10 6 0 -0.277909 1.512439 0.300215 11 1 0 0.122975 1.300608 1.270367 12 6 0 -1.198925 0.660263 -0.279844 13 1 0 -1.599281 0.917129 -1.244575 14 6 0 -1.594053 -0.531478 0.301022 15 1 0 -2.310549 -1.174404 -0.171225 16 1 0 -1.249567 -0.813291 1.274492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7152184 3.7974876 2.3890294 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 230.8383253637 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) = -231.565964495 A.U. after 13 cycles Convg = 0.3657D-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 0.002426739 0.028911118 -0.001238808 2 1 -0.000219244 -0.002400026 0.000066628 3 6 -0.000544083 -0.015453392 -0.007506091 4 1 -0.000396733 0.006381542 -0.000305629 5 1 0.004245313 0.039216968 0.008766233 6 6 0.016026102 -0.015960426 -0.010948257 7 1 -0.003405214 0.033172221 0.007262869 8 1 -0.000172229 -0.000702217 0.000016478 9 1 0.000242439 -0.009629174 -0.001798338 10 6 0.007623636 0.010806999 0.010318905 11 1 -0.001927710 -0.022367382 -0.008454174 12 6 -0.008657383 -0.049552288 -0.005891788 13 1 0.000238676 0.001801310 -0.000130237 14 6 -0.016782663 0.018128222 0.016568991 15 1 -0.000001639 -0.002130139 -0.000332408 16 1 0.001303992 -0.020223334 -0.006394375 ------------------------------------------------------------------- Cartesian Forces: Max 0.049552288 RMS 0.014051538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025437774 RMS 0.008524352 Search for a saddle point. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.08111 0.00838 0.01386 0.01638 0.02085 Eigenvalues --- 0.02174 0.02235 0.02336 0.02503 0.02783 Eigenvalues --- 0.03148 0.04017 0.04730 0.04907 0.05665 Eigenvalues --- 0.08560 0.11234 0.11861 0.12080 0.12278 Eigenvalues --- 0.12528 0.13168 0.14476 0.15880 0.16570 Eigenvalues --- 0.19129 0.21963 0.23787 0.32995 0.38061 Eigenvalues --- 0.38584 0.39151 0.39330 0.39650 0.40161 Eigenvalues --- 0.40332 0.40409 0.40563 0.40985 0.47863 Eigenvalues --- 0.50440 0.551701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00156 -0.16460 0.13734 -0.06910 -0.01777 R6 R7 R8 R9 R10 1 0.01047 0.46184 -0.04415 0.22735 0.06345 R11 R12 R13 R14 R15 1 -0.04096 -0.00126 -0.00330 -0.23444 -0.44813 R16 R17 R18 R19 R20 1 0.01612 0.11715 -0.08057 0.01595 -0.00043 R21 R22 R23 R24 R25 1 0.16717 0.00249 -0.14478 0.00284 0.00320 A1 A2 A3 A4 A5 1 0.05497 0.00633 -0.06286 0.07125 -0.02230 A6 A7 A8 A9 A10 1 -0.03006 0.00124 0.00035 -0.01003 0.03054 A11 A12 A13 A14 A15 1 -0.05303 0.00152 -0.05591 0.06657 -0.00891 A16 A17 A18 D1 D2 1 -0.00292 0.01931 -0.00516 0.16888 -0.17754 D3 D4 D5 D6 D7 1 0.22978 -0.11664 -0.07956 0.07003 -0.13970 D8 D9 D10 D11 D12 1 0.00988 0.19711 0.24720 -0.15637 -0.10628 D13 D14 D15 D16 1 0.05509 -0.11749 0.10409 -0.06848 RFO step: Lambda0=3.046533688D-06 Lambda=-4.42811475D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.04287554 RMS(Int)= 0.00129991 Iteration 2 RMS(Cart)= 0.00119466 RMS(Int)= 0.00046447 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00046446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03224 0.00018 0.00000 -0.00046 -0.00046 2.03178 R2 2.61787 -0.00835 0.00000 -0.00337 -0.00354 2.61433 R3 2.61315 -0.00847 0.00000 -0.00599 -0.00632 2.60683 R4 4.77135 0.01333 0.00000 0.06145 0.06161 4.83296 R5 2.02692 -0.00042 0.00000 0.00057 0.00036 2.02727 R6 2.01849 -0.00608 0.00000 -0.00683 -0.00673 2.01176 R7 4.08535 -0.01510 0.00000 -0.06680 -0.06732 4.01803 R8 4.30875 0.01156 0.00000 0.05850 0.05869 4.36744 R9 4.78631 0.00013 0.00000 -0.02326 -0.02287 4.76344 R10 4.17516 0.02530 0.00000 0.11515 0.11531 4.29047 R11 3.88310 0.02079 0.00000 0.09194 0.09158 3.97468 R12 2.02022 -0.00892 0.00000 -0.00531 -0.00526 2.01495 R13 2.02645 0.00018 0.00000 0.00009 0.00009 2.02654 R14 4.63885 0.00776 0.00000 -0.00094 -0.00089 4.63797 R15 4.09210 -0.01083 0.00000 -0.06187 -0.06248 4.02962 R16 4.22925 0.00339 0.00000 0.04381 0.04396 4.27322 R17 3.90768 0.02544 0.00000 0.11115 0.11104 4.01872 R18 4.66985 -0.00445 0.00000 0.02761 0.02827 4.69812 R19 2.02494 -0.00384 0.00000 -0.00007 -0.00010 2.02484 R20 2.02366 -0.00399 0.00000 -0.00376 -0.00382 2.01984 R21 2.61230 -0.01110 0.00000 -0.00612 -0.00629 2.60600 R22 2.03264 0.00055 0.00000 -0.00011 -0.00011 2.03252 R23 2.61424 -0.01569 0.00000 -0.00472 -0.00452 2.60971 R24 2.02627 -0.00007 0.00000 0.00019 0.00019 2.02646 R25 2.02274 -0.00475 0.00000 -0.00362 -0.00369 2.01905 A1 2.06717 0.00279 0.00000 0.00747 0.00758 2.07475 A2 2.06840 0.00260 0.00000 0.00979 0.00986 2.07826 A3 2.14723 -0.00549 0.00000 -0.01822 -0.01903 2.12820 A4 2.12391 0.00371 0.00000 0.00198 0.00138 2.12529 A5 2.09904 -0.00724 0.00000 -0.00959 -0.01065 2.08839 A6 2.05847 0.00336 0.00000 0.00341 0.00256 2.06103 A7 2.11377 0.00320 0.00000 -0.00380 -0.00500 2.10877 A8 2.12160 -0.00182 0.00000 0.00229 0.00175 2.12335 A9 2.04587 -0.00195 0.00000 -0.00276 -0.00331 2.04256 A10 2.05354 0.00089 0.00000 0.00169 0.00090 2.05444 A11 2.12433 0.00439 0.00000 0.00135 0.00059 2.12492 A12 2.10321 -0.00588 0.00000 -0.00758 -0.00845 2.09476 A13 2.06818 0.00603 0.00000 0.00716 0.00690 2.07507 A14 2.14738 -0.01188 0.00000 -0.01540 -0.01568 2.13170 A15 2.06691 0.00559 0.00000 0.00673 0.00646 2.07337 A16 2.12053 0.00010 0.00000 0.00002 -0.00096 2.11957 A17 2.11385 -0.00075 0.00000 -0.00222 -0.00320 2.11065 A18 2.04624 -0.00005 0.00000 -0.00333 -0.00433 2.04191 D1 -0.05429 -0.00744 0.00000 -0.05557 -0.05526 -0.10955 D2 -3.13066 -0.00440 0.00000 0.02164 0.02177 -3.10889 D3 3.11772 -0.00359 0.00000 -0.01780 -0.01749 3.10023 D4 0.04135 -0.00055 0.00000 0.05941 0.05954 0.10089 D5 3.09596 -0.00876 0.00000 -0.04325 -0.04279 3.05317 D6 0.02324 0.00126 0.00000 0.03230 0.03229 0.05553 D7 -0.07607 -0.01260 0.00000 -0.08109 -0.08067 -0.15674 D8 3.13440 -0.00258 0.00000 -0.00554 -0.00559 3.12881 D9 0.04466 0.00651 0.00000 0.04790 0.04772 0.09238 D10 -3.13841 -0.00099 0.00000 0.00439 0.00440 -3.13401 D11 3.11490 -0.00359 0.00000 -0.02875 -0.02855 3.08635 D12 -0.06816 -0.01109 0.00000 -0.07226 -0.07188 -0.14004 D13 -3.14113 0.00188 0.00000 -0.00122 -0.00125 3.14081 D14 0.07951 0.01273 0.00000 0.08399 0.08368 0.16319 D15 -0.04098 -0.00560 0.00000 -0.04469 -0.04452 -0.08550 D16 -3.10352 0.00525 0.00000 0.04052 0.04040 -3.06312 Item Value Threshold Converged? Maximum Force 0.025438 0.000450 NO RMS Force 0.008524 0.000300 NO Maximum Displacement 0.126283 0.001800 NO RMS Displacement 0.043296 0.001200 NO Predicted change in Energy=-1.527504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042610 -0.024306 -0.020036 2 1 0 0.043705 -0.114777 1.051320 3 6 0 1.253324 0.019964 -0.687961 4 1 0 2.187196 0.066275 -0.162025 5 1 0 1.267307 0.139492 -1.745717 6 6 0 -1.161803 -0.035508 -0.692510 7 1 0 -1.201637 0.132436 -1.744714 8 1 0 -2.097478 -0.081541 -0.170561 9 1 0 -1.897582 -1.902149 -2.105981 10 6 0 -0.977935 -1.974376 -1.560870 11 1 0 -1.028429 -2.287718 -0.540226 12 6 0 0.246106 -1.840842 -2.181866 13 1 0 0.274058 -1.574396 -3.223531 14 6 0 1.436347 -1.941206 -1.488746 15 1 0 2.382135 -1.836175 -1.983116 16 1 0 1.454174 -2.272395 -0.473094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075169 0.000000 3 C 1.383442 2.122836 0.000000 4 H 2.151189 2.469725 1.072786 0.000000 5 H 2.122425 3.063539 1.064580 1.832931 0.000000 6 C 1.379477 2.121432 2.415768 3.392280 2.653384 7 H 2.132424 3.070797 2.675109 3.740785 2.468954 8 H 2.146138 2.465514 3.392032 4.287231 3.721794 9 H 3.412009 4.114832 3.953923 4.933464 3.783465 10 C 2.686718 3.365321 3.117351 4.017347 3.089291 11 H 2.557490 2.898993 3.248633 4.003069 3.551755 12 C 2.831028 3.670661 2.590142 3.388905 2.270418 13 H 3.566333 4.523041 3.151200 3.965440 2.471415 14 C 2.788211 3.424504 2.126250 2.520702 2.103310 15 H 3.551047 4.199913 2.529208 2.640774 2.280890 16 H 2.692894 2.994757 2.311150 2.470518 2.733438 6 7 8 9 10 6 C 0.000000 7 H 1.066267 0.000000 8 H 1.072398 1.823808 0.000000 9 H 2.454306 2.180456 2.664662 0.000000 10 C 2.132384 2.126616 2.601760 1.071501 0.000000 11 H 2.261288 2.708862 2.479260 1.831851 1.068853 12 C 2.731230 2.486138 3.554275 2.145906 1.379037 13 H 3.291799 2.697749 4.144083 2.464216 2.119414 14 C 3.319045 3.365185 4.205221 3.390810 2.415588 15 H 4.179421 4.095813 5.141112 4.281989 3.389316 16 H 3.448933 3.801783 4.183969 3.746688 2.680900 11 12 13 14 15 11 H 0.000000 12 C 2.125822 0.000000 13 H 3.066827 1.075566 0.000000 14 C 2.663622 1.381001 2.120129 0.000000 15 H 3.730653 2.145261 2.459908 1.072356 0.000000 16 H 2.483558 2.136718 3.073236 1.068434 1.825258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257583 -0.659070 0.251423 2 1 0 1.767960 -0.982012 1.140925 3 6 0 0.298739 -1.485928 -0.306103 4 1 0 0.122300 -2.476789 0.065292 5 1 0 -0.192920 -1.192048 -1.203453 6 6 0 1.520542 0.597428 -0.253573 7 1 0 1.092174 0.915925 -1.176605 8 1 0 2.256766 1.239264 0.189211 9 1 0 -0.091337 2.446383 -0.170928 10 6 0 -0.329029 1.508791 0.290088 11 1 0 0.032897 1.336204 1.280880 12 6 0 -1.210394 0.619065 -0.287258 13 1 0 -1.602973 0.836718 -1.264679 14 6 0 -1.529211 -0.587499 0.304115 15 1 0 -2.216741 -1.270849 -0.154453 16 1 0 -1.217502 -0.809520 1.301660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6833516 3.9119061 2.4386031 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 231.9137007058 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) = -231.580975835 A.U. after 13 cycles Convg = 0.2299D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001935285 0.028503125 0.001316296 2 1 -0.000288041 -0.002089873 -0.000108790 3 6 0.000141910 -0.017443573 -0.005321854 4 1 -0.000378355 0.004891635 -0.000639801 5 1 0.004551475 0.034756962 0.005070579 6 6 0.010585939 -0.015892002 -0.008975028 7 1 -0.003749315 0.028516856 0.005140916 8 1 -0.000247139 0.000591876 0.000123656 9 1 -0.000084701 -0.007436410 -0.001245660 10 6 0.005139530 0.011515692 0.009365322 11 1 -0.002525548 -0.020237539 -0.006343785 12 6 -0.006110090 -0.044928889 -0.007119076 13 1 0.000187485 0.001543913 0.000061880 14 6 -0.010880153 0.018016698 0.013726369 15 1 0.000178641 -0.002759214 -0.000509454 16 1 0.001543077 -0.017549257 -0.004541570 ------------------------------------------------------------------- Cartesian Forces: Max 0.044928889 RMS 0.012560132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020642783 RMS 0.006489441 Search for a saddle point. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.08100 0.01139 0.01393 0.01637 0.01978 Eigenvalues --- 0.02154 0.02279 0.02320 0.02501 0.02754 Eigenvalues --- 0.03144 0.04021 0.04810 0.04907 0.05662 Eigenvalues --- 0.08652 0.11180 0.11842 0.12064 0.12318 Eigenvalues --- 0.12522 0.13122 0.14473 0.15847 0.16584 Eigenvalues --- 0.19193 0.22034 0.23971 0.33027 0.38037 Eigenvalues --- 0.38557 0.39139 0.39321 0.39545 0.40123 Eigenvalues --- 0.40322 0.40397 0.40508 0.40951 0.47847 Eigenvalues --- 0.50543 0.552651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00156 -0.16446 0.13613 -0.06783 -0.01773 R6 R7 R8 R9 R10 1 0.01062 0.46277 -0.04487 0.22764 0.06319 R11 R12 R13 R14 R15 1 -0.04238 -0.00106 -0.00329 -0.23434 -0.45095 R16 R17 R18 R19 R20 1 0.01605 0.11673 -0.07892 0.01582 -0.00055 R21 R22 R23 R24 R25 1 0.16581 0.00249 -0.14442 0.00283 0.00337 A1 A2 A3 A4 A5 1 0.05488 0.00615 -0.06458 0.07894 -0.01503 A6 A7 A8 A9 A10 1 -0.02226 -0.00319 -0.00191 -0.01230 0.02332 A11 A12 A13 A14 A15 1 -0.06007 -0.00684 -0.05489 0.06644 -0.00782 A16 A17 A18 D1 D2 1 0.00111 0.02337 -0.00109 0.16877 -0.17672 D3 D4 D5 D6 D7 1 0.22947 -0.11601 -0.07817 0.06921 -0.13715 D8 D9 D10 D11 D12 1 0.01022 0.19581 0.24720 -0.15482 -0.10342 D13 D14 D15 D16 1 0.05493 -0.11731 0.10407 -0.06817 RFO step: Lambda0=5.093766625D-07 Lambda=-3.45725332D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.03248607 RMS(Int)= 0.00104294 Iteration 2 RMS(Cart)= 0.00086158 RMS(Int)= 0.00048884 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00048884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03178 0.00007 0.00000 -0.00048 -0.00048 2.03129 R2 2.61433 -0.00465 0.00000 -0.00089 -0.00103 2.61330 R3 2.60683 -0.00494 0.00000 -0.00185 -0.00214 2.60469 R4 4.83296 0.01030 0.00000 0.06018 0.06040 4.89336 R5 2.02727 -0.00031 0.00000 0.00066 0.00059 2.02786 R6 2.01176 -0.00299 0.00000 -0.00182 -0.00171 2.01005 R7 4.01803 -0.01080 0.00000 -0.05395 -0.05421 3.96382 R8 4.36744 0.00914 0.00000 0.04959 0.04972 4.41716 R9 4.76344 -0.00021 0.00000 -0.01727 -0.01715 4.74628 R10 4.29047 0.02064 0.00000 0.12302 0.12329 4.41376 R11 3.97468 0.01603 0.00000 0.08297 0.08261 4.05729 R12 2.01495 -0.00530 0.00000 -0.00197 -0.00193 2.01303 R13 2.02654 0.00025 0.00000 0.00031 0.00031 2.02684 R14 4.63797 0.00516 0.00000 -0.00060 -0.00068 4.63729 R15 4.02962 -0.00827 0.00000 -0.05182 -0.05219 3.97743 R16 4.27322 0.00429 0.00000 0.04836 0.04846 4.32168 R17 4.01872 0.01975 0.00000 0.10085 0.10066 4.11939 R18 4.69812 -0.00041 0.00000 0.04806 0.04859 4.74671 R19 2.02484 -0.00237 0.00000 0.00080 0.00084 2.02568 R20 2.01984 -0.00240 0.00000 -0.00163 -0.00170 2.01814 R21 2.60600 -0.00662 0.00000 -0.00160 -0.00173 2.60428 R22 2.03252 0.00033 0.00000 -0.00025 -0.00025 2.03228 R23 2.60971 -0.00900 0.00000 -0.00108 -0.00100 2.60872 R24 2.02646 0.00012 0.00000 0.00056 0.00056 2.02702 R25 2.01905 -0.00248 0.00000 -0.00048 -0.00054 2.01851 A1 2.07475 0.00232 0.00000 0.00419 0.00414 2.07889 A2 2.07826 0.00209 0.00000 0.00644 0.00636 2.08462 A3 2.12820 -0.00468 0.00000 -0.01326 -0.01403 2.11417 A4 2.12529 0.00256 0.00000 -0.00157 -0.00242 2.12287 A5 2.08839 -0.00509 0.00000 -0.00615 -0.00738 2.08102 A6 2.06103 0.00184 0.00000 -0.00237 -0.00331 2.05772 A7 2.10877 0.00108 0.00000 -0.00694 -0.00813 2.10064 A8 2.12335 -0.00106 0.00000 -0.00013 -0.00083 2.12252 A9 2.04256 -0.00112 0.00000 -0.00242 -0.00314 2.03942 A10 2.05444 -0.00004 0.00000 -0.00241 -0.00327 2.05117 A11 2.12492 0.00250 0.00000 -0.00206 -0.00293 2.12198 A12 2.09476 -0.00364 0.00000 -0.00546 -0.00642 2.08834 A13 2.07507 0.00374 0.00000 0.00343 0.00315 2.07822 A14 2.13170 -0.00764 0.00000 -0.01033 -0.01065 2.12105 A15 2.07337 0.00341 0.00000 0.00367 0.00341 2.07678 A16 2.11957 -0.00030 0.00000 -0.00280 -0.00388 2.11569 A17 2.11065 -0.00078 0.00000 -0.00563 -0.00670 2.10395 A18 2.04191 -0.00039 0.00000 -0.00360 -0.00472 2.03719 D1 -0.10955 -0.00672 0.00000 -0.05279 -0.05258 -0.16213 D2 -3.10889 -0.00113 0.00000 0.03156 0.03159 -3.07730 D3 3.10023 -0.00225 0.00000 -0.00773 -0.00760 3.09263 D4 0.10089 0.00334 0.00000 0.07662 0.07657 0.17745 D5 3.05317 -0.00670 0.00000 -0.03823 -0.03792 3.01525 D6 0.05553 0.00269 0.00000 0.04175 0.04167 0.09720 D7 -0.15674 -0.01118 0.00000 -0.08347 -0.08313 -0.23988 D8 3.12881 -0.00178 0.00000 -0.00349 -0.00354 3.12527 D9 0.09238 0.00602 0.00000 0.05010 0.04996 0.14234 D10 -3.13401 -0.00051 0.00000 0.00533 0.00542 -3.12859 D11 3.08635 -0.00356 0.00000 -0.03047 -0.03024 3.05611 D12 -0.14004 -0.01009 0.00000 -0.07525 -0.07479 -0.21483 D13 3.14081 0.00085 0.00000 -0.00175 -0.00174 3.13907 D14 0.16319 0.01168 0.00000 0.08724 0.08692 0.25011 D15 -0.08550 -0.00566 0.00000 -0.04649 -0.04627 -0.13177 D16 -3.06312 0.00518 0.00000 0.04250 0.04240 -3.02072 Item Value Threshold Converged? Maximum Force 0.020643 0.000450 NO RMS Force 0.006489 0.000300 NO Maximum Displacement 0.115505 0.001800 NO RMS Displacement 0.032652 0.001200 NO Predicted change in Energy=-1.210244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051377 -0.024760 -0.026513 2 1 0 0.049416 -0.148319 1.041274 3 6 0 1.260350 0.019414 -0.696467 4 1 0 2.193483 0.081249 -0.170184 5 1 0 1.267118 0.200614 -1.744572 6 6 0 -1.143533 -0.046436 -0.713210 7 1 0 -1.171887 0.188208 -1.751907 8 1 0 -2.085034 -0.095589 -0.201796 9 1 0 -1.906296 -1.928542 -2.090790 10 6 0 -0.985280 -1.973722 -1.544209 11 1 0 -1.026387 -2.323481 -0.535991 12 6 0 0.234384 -1.849892 -2.173742 13 1 0 0.260533 -1.573444 -3.212707 14 6 0 1.420262 -1.923383 -1.470892 15 1 0 2.366947 -1.828618 -1.966257 16 1 0 1.436643 -2.300523 -0.471672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074914 0.000000 3 C 1.382897 2.124673 0.000000 4 H 2.149534 2.473329 1.073096 0.000000 5 H 2.116731 3.060309 1.063675 1.830601 0.000000 6 C 1.378344 2.124081 2.404843 3.383321 2.633625 7 H 2.125727 3.067033 2.656731 3.720081 2.439047 8 H 2.144759 2.470603 3.383713 4.282287 3.702001 9 H 3.423172 4.099247 3.970682 4.953400 3.837151 10 C 2.678901 3.329776 3.119953 4.026833 3.137065 11 H 2.589452 2.894209 3.277815 4.035357 3.618271 12 C 2.824038 3.642237 2.594081 3.403178 2.335659 13 H 3.548803 4.491315 3.141385 3.966265 2.513148 14 C 2.750427 3.367647 2.097562 2.511625 2.147025 15 H 3.518292 4.152060 2.500430 2.627463 2.318740 16 H 2.701153 2.974119 2.337460 2.517248 2.811530 6 7 8 9 10 6 C 0.000000 7 H 1.065248 0.000000 8 H 1.072559 1.821324 0.000000 9 H 2.453947 2.266015 2.638173 0.000000 10 C 2.104765 2.179885 2.557130 1.071943 0.000000 11 H 2.286933 2.794316 2.489161 1.829649 1.067953 12 C 2.698937 2.511850 3.513666 2.143729 1.378124 13 H 3.248175 2.699848 4.092838 2.465754 2.120415 14 C 3.266505 3.355148 4.151931 3.383827 2.407185 15 H 4.131558 4.078833 5.092823 4.276225 3.381805 16 H 3.434612 3.825861 4.163745 3.732982 2.668866 11 12 13 14 15 11 H 0.000000 12 C 2.120390 0.000000 13 H 3.063254 1.075434 0.000000 14 C 2.649567 1.380473 2.121639 0.000000 15 H 3.715544 2.142739 2.460840 1.072651 0.000000 16 H 2.463976 2.132027 3.070042 1.068150 1.822621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276999 -0.601617 0.262269 2 1 0 1.771093 -0.875961 1.176625 3 6 0 0.363254 -1.475934 -0.297234 4 1 0 0.242241 -2.476100 0.072305 5 1 0 -0.082748 -1.233322 -1.231914 6 6 0 1.464692 0.661460 -0.256615 7 1 0 1.077525 0.912020 -1.216862 8 1 0 2.160520 1.350981 0.180155 9 1 0 -0.212394 2.450617 -0.166313 10 6 0 -0.390373 1.495008 0.285569 11 1 0 -0.065687 1.357644 1.293653 12 6 0 -1.232443 0.569298 -0.291668 13 1 0 -1.617140 0.756502 -1.278340 14 6 0 -1.472662 -0.655111 0.298944 15 1 0 -2.130842 -1.371096 -0.153543 16 1 0 -1.199372 -0.829914 1.316638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6681558 3.9801006 2.4691484 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 232.5099429206 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) = -231.592888435 A.U. after 13 cycles Convg = 0.2073D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001783549 0.025421675 0.002540911 2 1 -0.000354026 -0.001747471 -0.000153107 3 6 0.000576273 -0.016520069 -0.004190453 4 1 -0.000280898 0.003544860 -0.000824358 5 1 0.004571600 0.029777956 0.003413038 6 6 0.007032923 -0.014651718 -0.007250298 7 1 -0.003976099 0.023715163 0.003606874 8 1 -0.000319138 0.001231641 0.000180344 9 1 -0.000150116 -0.005675123 -0.000743698 10 6 0.003508229 0.011018907 0.007590793 11 1 -0.002782268 -0.017385737 -0.004607275 12 6 -0.004267930 -0.039127607 -0.007100280 13 1 0.000134868 0.001303172 0.000113450 14 6 -0.007524812 0.015939241 0.011211130 15 1 0.000293613 -0.002613775 -0.000426315 16 1 0.001754233 -0.014231114 -0.003360756 ------------------------------------------------------------------- Cartesian Forces: Max 0.039127607 RMS 0.010810047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017059900 RMS 0.005039456 Search for a saddle point. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.08079 0.01310 0.01474 0.01636 0.01962 Eigenvalues --- 0.02148 0.02316 0.02351 0.02519 0.02741 Eigenvalues --- 0.03145 0.04046 0.04821 0.04927 0.05674 Eigenvalues --- 0.08636 0.11087 0.11801 0.12043 0.12317 Eigenvalues --- 0.12512 0.13034 0.14451 0.15796 0.16561 Eigenvalues --- 0.19190 0.22017 0.23967 0.33003 0.38004 Eigenvalues --- 0.38514 0.39115 0.39284 0.39403 0.40029 Eigenvalues --- 0.40296 0.40382 0.40455 0.40919 0.47831 Eigenvalues --- 0.50702 0.552881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00155 -0.16404 0.13628 -0.06938 -0.01777 R6 R7 R8 R9 R10 1 0.01077 0.46444 -0.04589 0.22883 0.06115 R11 R12 R13 R14 R15 1 -0.04404 -0.00094 -0.00324 -0.23285 -0.45164 R16 R17 R18 R19 R20 1 0.01565 0.11432 -0.07920 0.01515 -0.00075 R21 R22 R23 R24 R25 1 0.16517 0.00251 -0.14427 0.00285 0.00344 A1 A2 A3 A4 A5 1 0.05414 0.00510 -0.06518 0.08756 -0.00655 A6 A7 A8 A9 A10 1 -0.01368 -0.00639 -0.00500 -0.01531 0.01477 A11 A12 A13 A14 A15 1 -0.06760 -0.01441 -0.05409 0.06703 -0.00701 A16 A17 A18 D1 D2 1 0.00551 0.02785 0.00338 0.16916 -0.17687 D3 D4 D5 D6 D7 1 0.22950 -0.11653 -0.07695 0.06779 -0.13438 D8 D9 D10 D11 D12 1 0.01036 0.19285 0.24563 -0.15304 -0.10026 D13 D14 D15 D16 1 0.05501 -0.11855 0.10435 -0.06922 RFO step: Lambda0=1.108760110D-06 Lambda=-2.62093260D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02794707 RMS(Int)= 0.00091021 Iteration 2 RMS(Cart)= 0.00072691 RMS(Int)= 0.00047497 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00047497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03129 0.00005 0.00000 -0.00034 -0.00034 2.03095 R2 2.61330 -0.00217 0.00000 0.00045 0.00033 2.61362 R3 2.60469 -0.00243 0.00000 0.00167 0.00144 2.60613 R4 4.89336 0.00834 0.00000 0.06214 0.06232 4.95567 R5 2.02786 -0.00017 0.00000 0.00086 0.00085 2.02871 R6 2.01005 -0.00140 0.00000 0.00063 0.00074 2.01079 R7 3.96382 -0.00806 0.00000 -0.04571 -0.04588 3.91794 R8 4.41716 0.00693 0.00000 0.03983 0.03995 4.45711 R9 4.74628 -0.00048 0.00000 -0.01631 -0.01629 4.73000 R10 4.41376 0.01706 0.00000 0.13146 0.13175 4.54550 R11 4.05729 0.01234 0.00000 0.07982 0.07950 4.13678 R12 2.01303 -0.00291 0.00000 0.00044 0.00049 2.01352 R13 2.02684 0.00031 0.00000 0.00069 0.00069 2.02753 R14 4.63729 0.00340 0.00000 -0.00076 -0.00084 4.63644 R15 3.97743 -0.00633 0.00000 -0.04844 -0.04869 3.92874 R16 4.32168 0.00401 0.00000 0.04588 0.04599 4.36766 R17 4.11939 0.01488 0.00000 0.09117 0.09095 4.21034 R18 4.74671 0.00196 0.00000 0.06390 0.06431 4.81102 R19 2.02568 -0.00150 0.00000 0.00110 0.00115 2.02683 R20 2.01814 -0.00115 0.00000 0.00015 0.00007 2.01821 R21 2.60428 -0.00390 0.00000 0.00177 0.00168 2.60595 R22 2.03228 0.00023 0.00000 -0.00024 -0.00024 2.03204 R23 2.60872 -0.00506 0.00000 0.00054 0.00057 2.60928 R24 2.02702 0.00023 0.00000 0.00095 0.00095 2.02797 R25 2.01851 -0.00115 0.00000 0.00133 0.00127 2.01978 A1 2.07889 0.00174 0.00000 0.00229 0.00214 2.08103 A2 2.08462 0.00138 0.00000 0.00270 0.00253 2.08716 A3 2.11417 -0.00354 0.00000 -0.00969 -0.01040 2.10377 A4 2.12287 0.00171 0.00000 -0.00382 -0.00466 2.11821 A5 2.08102 -0.00371 0.00000 -0.00504 -0.00619 2.07483 A6 2.05772 0.00083 0.00000 -0.00689 -0.00778 2.04994 A7 2.10064 0.00013 0.00000 -0.00702 -0.00818 2.09246 A8 2.12252 -0.00081 0.00000 -0.00362 -0.00441 2.11811 A9 2.03942 -0.00084 0.00000 -0.00448 -0.00530 2.03412 A10 2.05117 -0.00053 0.00000 -0.00630 -0.00723 2.04393 A11 2.12198 0.00137 0.00000 -0.00501 -0.00594 2.11604 A12 2.08834 -0.00242 0.00000 -0.00448 -0.00545 2.08289 A13 2.07822 0.00234 0.00000 0.00073 0.00043 2.07866 A14 2.12105 -0.00508 0.00000 -0.00744 -0.00775 2.11330 A15 2.07678 0.00212 0.00000 0.00164 0.00136 2.07814 A16 2.11569 -0.00055 0.00000 -0.00526 -0.00624 2.10945 A17 2.10395 -0.00072 0.00000 -0.00654 -0.00750 2.09645 A18 2.03719 -0.00071 0.00000 -0.00597 -0.00702 2.03018 D1 -0.16213 -0.00560 0.00000 -0.04746 -0.04729 -0.20942 D2 -3.07730 0.00037 0.00000 0.03485 0.03480 -3.04250 D3 3.09263 -0.00137 0.00000 0.00052 0.00061 3.09324 D4 0.17745 0.00460 0.00000 0.08283 0.08270 0.26016 D5 3.01525 -0.00509 0.00000 -0.03500 -0.03477 2.98048 D6 0.09720 0.00311 0.00000 0.04650 0.04637 0.14357 D7 -0.23988 -0.00932 0.00000 -0.08316 -0.08287 -0.32274 D8 3.12527 -0.00111 0.00000 -0.00166 -0.00173 3.12353 D9 0.14234 0.00518 0.00000 0.05009 0.04992 0.19227 D10 -3.12859 -0.00027 0.00000 0.00446 0.00451 -3.12408 D11 3.05611 -0.00308 0.00000 -0.03242 -0.03219 3.02392 D12 -0.21483 -0.00853 0.00000 -0.07806 -0.07760 -0.29243 D13 3.13907 0.00049 0.00000 0.00069 0.00074 3.13980 D14 0.25011 0.00994 0.00000 0.08523 0.08490 0.33501 D15 -0.13177 -0.00494 0.00000 -0.04497 -0.04473 -0.17649 D16 -3.02072 0.00451 0.00000 0.03957 0.03943 -2.98129 Item Value Threshold Converged? Maximum Force 0.017060 0.000450 NO RMS Force 0.005039 0.000300 NO Maximum Displacement 0.110998 0.001800 NO RMS Displacement 0.028070 0.001200 NO Predicted change in Energy=-9.573809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056999 -0.020840 -0.032400 2 1 0 0.050303 -0.173574 1.031402 3 6 0 1.266730 0.017362 -0.701709 4 1 0 2.197038 0.089049 -0.170775 5 1 0 1.273343 0.259352 -1.737871 6 6 0 -1.130519 -0.055717 -0.732765 7 1 0 -1.151998 0.238740 -1.756551 8 1 0 -2.075736 -0.102088 -0.227217 9 1 0 -1.912474 -1.953116 -2.077417 10 6 0 -0.991660 -1.971688 -1.527760 11 1 0 -1.027004 -2.355913 -0.531904 12 6 0 0.225275 -1.862694 -2.167184 13 1 0 0.247532 -1.579909 -3.204404 14 6 0 1.409467 -1.907572 -1.458518 15 1 0 2.354590 -1.824035 -1.959938 16 1 0 1.430209 -2.324582 -0.474622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074731 0.000000 3 C 1.383071 2.125988 0.000000 4 H 2.147322 2.474403 1.073547 0.000000 5 H 2.113441 3.058124 1.064065 1.827021 0.000000 6 C 1.379104 2.126150 2.398564 3.377785 2.624512 7 H 2.121734 3.064019 2.648008 3.708523 2.425501 8 H 2.143155 2.471695 3.378090 4.277420 3.691754 9 H 3.434328 4.084607 3.985310 4.969286 3.893550 10 C 2.672376 3.296697 3.120738 4.031853 3.186208 11 H 2.622428 2.892597 3.304918 4.062351 3.685860 12 C 2.824543 3.621421 2.601318 3.418011 2.405376 13 H 3.539577 4.467519 3.139032 3.973525 2.566298 14 C 2.724470 3.324722 2.073283 2.503007 2.189092 15 H 3.499405 4.120907 2.481395 2.624084 2.357734 16 H 2.718178 2.966325 2.358601 2.550679 2.880472 6 7 8 9 10 6 C 0.000000 7 H 1.065507 0.000000 8 H 1.072923 1.818878 0.000000 9 H 2.453500 2.342116 2.622251 0.000000 10 C 2.079000 2.228014 2.522308 1.072551 0.000000 11 H 2.311268 2.871865 2.504476 1.826175 1.067992 12 C 2.675986 2.545884 3.486812 2.141542 1.379011 13 H 3.214216 2.713383 4.055265 2.464753 2.121373 14 C 3.226083 3.355083 4.113698 3.379408 2.402981 15 H 4.096204 4.073398 5.059171 4.270632 3.377272 16 H 3.430993 3.857688 4.158406 3.725650 2.664410 11 12 13 14 15 11 H 0.000000 12 C 2.117925 0.000000 13 H 3.060863 1.075309 0.000000 14 C 2.644998 1.380773 2.122634 0.000000 15 H 3.709090 2.139726 2.459266 1.073153 0.000000 16 H 2.458080 2.128373 3.066753 1.068821 1.819667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304477 -0.529296 0.269799 2 1 0 1.784584 -0.752870 1.204978 3 6 0 0.443881 -1.458049 -0.286687 4 1 0 0.388853 -2.462990 0.086901 5 1 0 0.042917 -1.271859 -1.254569 6 6 0 1.402759 0.740344 -0.259617 7 1 0 1.058212 0.930914 -1.249706 8 1 0 2.053759 1.476204 0.171514 9 1 0 -0.360889 2.443143 -0.161209 10 6 0 -0.466107 1.472319 0.282409 11 1 0 -0.176819 1.370788 1.305450 12 6 0 -1.262661 0.505245 -0.293735 13 1 0 -1.641727 0.663801 -1.287444 14 6 0 -1.412008 -0.736642 0.291025 15 1 0 -2.034097 -1.486064 -0.159563 16 1 0 -1.176832 -0.874600 1.324484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6564083 4.0257577 2.4887469 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 232.8296516108 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) = -231.602346436 A.U. after 13 cycles Convg = 0.1819D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001660534 0.021210240 0.002867206 2 1 -0.000346915 -0.001374670 -0.000130657 3 6 0.000516782 -0.013974589 -0.003213927 4 1 -0.000188093 0.002316340 -0.000876937 5 1 0.004411584 0.024445490 0.002471798 6 6 0.004495356 -0.012792487 -0.005542288 7 1 -0.003890034 0.018876693 0.002503234 8 1 -0.000362577 0.001486377 0.000176515 9 1 -0.000197472 -0.004104195 -0.000358160 10 6 0.002517965 0.009834657 0.005685598 11 1 -0.002755895 -0.014150291 -0.003222419 12 6 -0.002913147 -0.032625469 -0.006323439 13 1 0.000101862 0.001038929 0.000089456 14 6 -0.005175659 0.012715433 0.008597041 15 1 0.000342361 -0.002151317 -0.000258091 16 1 0.001783348 -0.010751141 -0.002464931 ------------------------------------------------------------------- Cartesian Forces: Max 0.032625469 RMS 0.008861663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013746696 RMS 0.003831422 Search for a saddle point. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.08050 0.01337 0.01565 0.01634 0.01930 Eigenvalues --- 0.02141 0.02309 0.02404 0.02552 0.02724 Eigenvalues --- 0.03149 0.04080 0.04810 0.04946 0.05693 Eigenvalues --- 0.08594 0.10959 0.11740 0.12021 0.12312 Eigenvalues --- 0.12498 0.12935 0.14403 0.15729 0.16518 Eigenvalues --- 0.19177 0.21995 0.23939 0.32975 0.37968 Eigenvalues --- 0.38456 0.39021 0.39179 0.39347 0.39887 Eigenvalues --- 0.40248 0.40369 0.40424 0.40887 0.47813 Eigenvalues --- 0.50818 0.552971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00154 -0.16358 0.13700 -0.07157 -0.01776 R6 R7 R8 R9 R10 1 0.01072 0.46520 -0.04607 0.22985 0.05975 R11 R12 R13 R14 R15 1 -0.04431 -0.00089 -0.00320 -0.23145 -0.45231 R16 R17 R18 R19 R20 1 0.01623 0.11240 -0.08024 0.01428 -0.00113 R21 R22 R23 R24 R25 1 0.16483 0.00253 -0.14429 0.00286 0.00341 A1 A2 A3 A4 A5 1 0.05302 0.00382 -0.06542 0.09591 0.00205 A6 A7 A8 A9 A10 1 -0.00507 -0.00919 -0.00840 -0.01880 0.00560 A11 A12 A13 A14 A15 1 -0.07545 -0.02166 -0.05334 0.06786 -0.00630 A16 A17 A18 D1 D2 1 0.00981 0.03215 0.00782 0.16847 -0.17705 D3 D4 D5 D6 D7 1 0.22911 -0.11641 -0.07699 0.06657 -0.13336 D8 D9 D10 D11 D12 1 0.01019 0.18978 0.24330 -0.15136 -0.09785 D13 D14 D15 D16 1 0.05506 -0.11889 0.10394 -0.07001 RFO step: Lambda0=2.061623640D-06 Lambda=-1.89167514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.02467342 RMS(Int)= 0.00079002 Iteration 2 RMS(Cart)= 0.00062733 RMS(Int)= 0.00043522 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00043522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03095 0.00007 0.00000 -0.00009 -0.00009 2.03086 R2 2.61362 -0.00065 0.00000 0.00147 0.00138 2.61500 R3 2.60613 -0.00080 0.00000 0.00400 0.00383 2.60996 R4 4.95567 0.00661 0.00000 0.06529 0.06541 5.02108 R5 2.02871 -0.00010 0.00000 0.00108 0.00110 2.02981 R6 2.01079 -0.00045 0.00000 0.00231 0.00240 2.01319 R7 3.91794 -0.00563 0.00000 -0.03756 -0.03766 3.88027 R8 4.45711 0.00490 0.00000 0.03020 0.03034 4.48744 R9 4.73000 -0.00060 0.00000 -0.01720 -0.01724 4.71276 R10 4.54550 0.01375 0.00000 0.14047 0.14075 4.68625 R11 4.13678 0.00923 0.00000 0.07970 0.07940 4.21618 R12 2.01352 -0.00134 0.00000 0.00227 0.00232 2.01584 R13 2.02753 0.00034 0.00000 0.00107 0.00107 2.02860 R14 4.63644 0.00211 0.00000 -0.00054 -0.00062 4.63583 R15 3.92874 -0.00459 0.00000 -0.04313 -0.04329 3.88545 R16 4.36766 0.00329 0.00000 0.04124 0.04133 4.40900 R17 4.21034 0.01057 0.00000 0.08049 0.08028 4.29062 R18 4.81102 0.00329 0.00000 0.07966 0.07998 4.89100 R19 2.02683 -0.00086 0.00000 0.00140 0.00144 2.02827 R20 2.01821 -0.00030 0.00000 0.00162 0.00155 2.01976 R21 2.60595 -0.00212 0.00000 0.00397 0.00391 2.60987 R22 2.03204 0.00019 0.00000 -0.00013 -0.00013 2.03190 R23 2.60928 -0.00254 0.00000 0.00187 0.00186 2.61114 R24 2.02797 0.00025 0.00000 0.00122 0.00122 2.02919 R25 2.01978 -0.00038 0.00000 0.00241 0.00234 2.02212 A1 2.08103 0.00118 0.00000 0.00000 -0.00022 2.08082 A2 2.08716 0.00075 0.00000 -0.00103 -0.00125 2.08591 A3 2.10377 -0.00246 0.00000 -0.00592 -0.00657 2.09721 A4 2.11821 0.00104 0.00000 -0.00606 -0.00681 2.11140 A5 2.07483 -0.00256 0.00000 -0.00307 -0.00408 2.07075 A6 2.04994 0.00009 0.00000 -0.01112 -0.01190 2.03804 A7 2.09246 -0.00036 0.00000 -0.00656 -0.00764 2.08482 A8 2.11811 -0.00065 0.00000 -0.00694 -0.00775 2.11036 A9 2.03412 -0.00070 0.00000 -0.00713 -0.00800 2.02611 A10 2.04393 -0.00080 0.00000 -0.01016 -0.01109 2.03284 A11 2.11604 0.00064 0.00000 -0.00725 -0.00814 2.10790 A12 2.08289 -0.00158 0.00000 -0.00374 -0.00464 2.07825 A13 2.07866 0.00138 0.00000 -0.00135 -0.00166 2.07699 A14 2.11330 -0.00330 0.00000 -0.00532 -0.00562 2.10768 A15 2.07814 0.00124 0.00000 -0.00031 -0.00061 2.07752 A16 2.10945 -0.00062 0.00000 -0.00676 -0.00757 2.10188 A17 2.09645 -0.00059 0.00000 -0.00640 -0.00716 2.08929 A18 2.03018 -0.00090 0.00000 -0.00844 -0.00932 2.02086 D1 -0.20942 -0.00428 0.00000 -0.04063 -0.04050 -0.24992 D2 -3.04250 0.00104 0.00000 0.03692 0.03683 -3.00567 D3 3.09324 -0.00061 0.00000 0.00892 0.00898 3.10222 D4 0.26016 0.00472 0.00000 0.08646 0.08631 0.34647 D5 2.98048 -0.00371 0.00000 -0.03178 -0.03159 2.94888 D6 0.14357 0.00304 0.00000 0.04898 0.04880 0.19236 D7 -0.32274 -0.00736 0.00000 -0.08140 -0.08112 -0.40387 D8 3.12353 -0.00061 0.00000 -0.00065 -0.00073 3.12280 D9 0.19227 0.00416 0.00000 0.04704 0.04684 0.23910 D10 -3.12408 -0.00020 0.00000 0.00083 0.00084 -3.12325 D11 3.02392 -0.00251 0.00000 -0.03384 -0.03362 2.99030 D12 -0.29243 -0.00688 0.00000 -0.08004 -0.07962 -0.37205 D13 3.13980 0.00040 0.00000 0.00449 0.00455 -3.13883 D14 0.33501 0.00792 0.00000 0.08091 0.08058 0.41559 D15 -0.17649 -0.00394 0.00000 -0.04180 -0.04157 -0.21806 D16 -2.98129 0.00357 0.00000 0.03462 0.03446 -2.94683 Item Value Threshold Converged? Maximum Force 0.013747 0.000450 NO RMS Force 0.003831 0.000300 NO Maximum Displacement 0.107967 0.001800 NO RMS Displacement 0.024783 0.001200 NO Predicted change in Energy=-7.274767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060701 -0.013359 -0.038411 2 1 0 0.049466 -0.192298 1.021213 3 6 0 1.272539 0.015306 -0.705887 4 1 0 2.198726 0.090890 -0.167167 5 1 0 1.285788 0.316486 -1.727678 6 6 0 -1.122193 -0.063948 -0.749552 7 1 0 -1.143351 0.283907 -1.757755 8 1 0 -2.068347 -0.103909 -0.244013 9 1 0 -1.916374 -1.974154 -2.068056 10 6 0 -0.997354 -1.968703 -1.513641 11 1 0 -1.031937 -2.384965 -0.529828 12 6 0 0.218672 -1.879441 -2.162258 13 1 0 0.236971 -1.593851 -3.198713 14 6 0 1.402454 -1.894165 -1.449731 15 1 0 2.344871 -1.821898 -1.959314 16 1 0 1.431464 -2.343120 -0.478844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074685 0.000000 3 C 1.383798 2.126471 0.000000 4 H 2.144434 2.472197 1.074129 0.000000 5 H 2.112642 3.056755 1.065336 1.821961 0.000000 6 C 1.381130 2.127174 2.396441 3.375152 2.626753 7 H 2.119966 3.061413 2.648604 3.706306 2.429544 8 H 2.140869 2.468551 3.374768 4.272208 3.691641 9 H 3.445723 4.072238 3.997828 4.981148 3.951801 10 C 2.668175 3.267558 3.121085 4.033589 3.237381 11 H 2.657041 2.895333 3.332103 4.086388 3.755600 12 C 2.831598 3.606878 2.611842 3.432668 2.479857 13 H 3.537872 4.450538 3.142606 3.984609 2.629325 14 C 2.707315 3.291275 2.053353 2.493885 2.231107 15 H 3.489715 4.099758 2.469067 2.625244 2.397498 16 H 2.738752 2.964140 2.374653 2.571038 2.941821 6 7 8 9 10 6 C 0.000000 7 H 1.066735 0.000000 8 H 1.073487 1.815883 0.000000 9 H 2.453174 2.406801 2.616876 0.000000 10 C 2.056090 2.270497 2.497286 1.073314 0.000000 11 H 2.333140 2.939915 2.521716 1.821302 1.068812 12 C 2.662643 2.588205 3.473130 2.139221 1.381083 13 H 3.191601 2.740005 4.032948 2.461689 2.122154 14 C 3.195901 3.364521 4.087203 3.376884 2.401816 15 H 4.071172 4.079551 5.036887 4.265351 3.375003 16 H 3.433521 3.894427 4.161476 3.724212 2.666487 11 12 13 14 15 11 H 0.000000 12 C 2.117641 0.000000 13 H 3.059238 1.075238 0.000000 14 C 2.648276 1.381757 2.123082 0.000000 15 H 3.709893 2.136638 2.455882 1.073801 0.000000 16 H 2.464284 2.125970 3.063643 1.070058 1.815978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336221 -0.441791 0.274136 2 1 0 1.802268 -0.614087 1.227058 3 6 0 0.539196 -1.429888 -0.276603 4 1 0 0.558594 -2.433215 0.106430 5 1 0 0.184379 -1.303469 -1.273129 6 6 0 1.332577 0.831359 -0.261210 7 1 0 1.032628 0.973184 -1.275035 8 1 0 1.933057 1.611405 0.166955 9 1 0 -0.534569 2.419245 -0.159019 10 6 0 -0.555793 1.439543 0.278859 11 1 0 -0.299901 1.374927 1.314573 12 6 0 -1.298788 0.425712 -0.293414 13 1 0 -1.675257 0.555224 -1.292231 14 6 0 -1.343170 -0.829541 0.282451 15 1 0 -1.920573 -1.614627 -0.168431 16 1 0 -1.142081 -0.940944 1.327523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6455181 4.0518277 2.4982360 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 232.9043729305 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) = -231.609547678 A.U. after 13 cycles Convg = 0.1974D-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 0.001556037 0.016150724 0.002556711 2 1 -0.000278024 -0.000975002 -0.000063899 3 6 0.000351121 -0.010443047 -0.002276994 4 1 -0.000133360 0.001274269 -0.000803416 5 1 0.003933659 0.018875081 0.001823279 6 6 0.002728632 -0.010271146 -0.004040022 7 1 -0.003493851 0.014114489 0.001708468 8 1 -0.000374110 0.001329761 0.000094856 9 1 -0.000209291 -0.002683985 -0.000095109 10 6 0.001768328 0.007965243 0.003962510 11 1 -0.002459934 -0.010726744 -0.002150858 12 6 -0.001920659 -0.025409633 -0.004970803 13 1 0.000085197 0.000739636 0.000016491 14 6 -0.003465761 0.008992193 0.006058338 15 1 0.000325631 -0.001527008 -0.000094462 16 1 0.001586383 -0.007404830 -0.001725091 ------------------------------------------------------------------- Cartesian Forces: Max 0.025409633 RMS 0.006755088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010660000 RMS 0.002793442 Search for a saddle point. Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.08016 0.01340 0.01616 0.01632 0.01907 Eigenvalues --- 0.02132 0.02301 0.02437 0.02586 0.02710 Eigenvalues --- 0.03151 0.04117 0.04786 0.04952 0.05699 Eigenvalues --- 0.08524 0.10803 0.11655 0.11993 0.12301 Eigenvalues --- 0.12480 0.12834 0.14328 0.15649 0.16459 Eigenvalues --- 0.19151 0.21964 0.23898 0.32949 0.37934 Eigenvalues --- 0.38375 0.38810 0.39134 0.39332 0.39718 Eigenvalues --- 0.40199 0.40363 0.40410 0.40850 0.47796 Eigenvalues --- 0.50894 0.552951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00154 -0.16313 0.13800 -0.07320 -0.01763 R6 R7 R8 R9 R10 1 0.01055 0.46473 -0.04558 0.23034 0.06082 R11 R12 R13 R14 R15 1 -0.04256 -0.00081 -0.00320 -0.23042 -0.45351 R16 R17 R18 R19 R20 1 0.01837 0.11181 -0.08063 0.01338 -0.00169 R21 R22 R23 R24 R25 1 0.16473 0.00252 -0.14444 0.00285 0.00342 A1 A2 A3 A4 A5 1 0.05153 0.00243 -0.06556 0.10337 0.01028 A6 A7 A8 A9 A10 1 0.00312 -0.01200 -0.01215 -0.02273 -0.00383 A11 A12 A13 A14 A15 1 -0.08338 -0.02851 -0.05268 0.06881 -0.00567 A16 A17 A18 D1 D2 1 0.01355 0.03580 0.01191 0.16621 -0.17663 D3 D4 D5 D6 D7 1 0.22838 -0.11447 -0.07856 0.06626 -0.13503 D8 D9 D10 D11 D12 1 0.00979 0.18753 0.24073 -0.15009 -0.09689 D13 D14 D15 D16 1 0.05502 -0.11718 0.10239 -0.06981 RFO step: Lambda0=1.456539631D-07 Lambda=-1.24424705D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.02322112 RMS(Int)= 0.00070143 Iteration 2 RMS(Cart)= 0.00058293 RMS(Int)= 0.00036619 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00036619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03086 0.00010 0.00000 0.00023 0.00023 2.03109 R2 2.61500 0.00012 0.00000 0.00248 0.00241 2.61741 R3 2.60996 0.00020 0.00000 0.00522 0.00512 2.61507 R4 5.02108 0.00506 0.00000 0.06869 0.06875 5.08983 R5 2.02981 -0.00007 0.00000 0.00121 0.00127 2.03108 R6 2.01319 0.00004 0.00000 0.00331 0.00340 2.01659 R7 3.88027 -0.00370 0.00000 -0.03214 -0.03218 3.84810 R8 4.48744 0.00319 0.00000 0.02014 0.02030 4.50774 R9 4.71276 -0.00060 0.00000 -0.02117 -0.02126 4.69150 R10 4.68625 0.01066 0.00000 0.14995 0.15021 4.83646 R11 4.21618 0.00668 0.00000 0.08244 0.08216 4.29834 R12 2.01584 -0.00045 0.00000 0.00348 0.00353 2.01937 R13 2.02860 0.00032 0.00000 0.00143 0.00143 2.03002 R14 4.63583 0.00117 0.00000 -0.00093 -0.00097 4.63486 R15 3.88545 -0.00328 0.00000 -0.03681 -0.03693 3.84852 R16 4.40900 0.00235 0.00000 0.03536 0.03544 4.44443 R17 4.29062 0.00709 0.00000 0.07131 0.07113 4.36175 R18 4.89100 0.00358 0.00000 0.09347 0.09369 4.98469 R19 2.02827 -0.00041 0.00000 0.00162 0.00164 2.02991 R20 2.01976 0.00020 0.00000 0.00265 0.00259 2.02236 R21 2.60987 -0.00097 0.00000 0.00506 0.00502 2.61489 R22 2.03190 0.00018 0.00000 0.00005 0.00005 2.03196 R23 2.61114 -0.00109 0.00000 0.00316 0.00311 2.61426 R24 2.02919 0.00023 0.00000 0.00137 0.00137 2.03056 R25 2.02212 -0.00003 0.00000 0.00280 0.00272 2.02484 A1 2.08082 0.00069 0.00000 -0.00236 -0.00262 2.07820 A2 2.08591 0.00029 0.00000 -0.00411 -0.00436 2.08155 A3 2.09721 -0.00152 0.00000 -0.00251 -0.00306 2.09415 A4 2.11140 0.00060 0.00000 -0.00797 -0.00859 2.10281 A5 2.07075 -0.00165 0.00000 -0.00085 -0.00169 2.06906 A6 2.03804 -0.00028 0.00000 -0.01430 -0.01493 2.02310 A7 2.08482 -0.00046 0.00000 -0.00488 -0.00580 2.07903 A8 2.11036 -0.00050 0.00000 -0.00938 -0.01010 2.10025 A9 2.02611 -0.00068 0.00000 -0.01034 -0.01114 2.01498 A10 2.03284 -0.00083 0.00000 -0.01334 -0.01414 2.01870 A11 2.10790 0.00023 0.00000 -0.00863 -0.00937 2.09853 A12 2.07825 -0.00102 0.00000 -0.00262 -0.00334 2.07491 A13 2.07699 0.00075 0.00000 -0.00291 -0.00321 2.07378 A14 2.10768 -0.00203 0.00000 -0.00355 -0.00383 2.10385 A15 2.07752 0.00063 0.00000 -0.00231 -0.00261 2.07491 A16 2.10188 -0.00053 0.00000 -0.00742 -0.00802 2.09386 A17 2.08929 -0.00041 0.00000 -0.00534 -0.00588 2.08341 A18 2.02086 -0.00091 0.00000 -0.01041 -0.01108 2.00978 D1 -0.24992 -0.00293 0.00000 -0.03295 -0.03286 -0.28277 D2 -3.00567 0.00105 0.00000 0.03798 0.03789 -2.96779 D3 3.10222 -0.00007 0.00000 0.01603 0.01607 3.11829 D4 0.34647 0.00391 0.00000 0.08695 0.08681 0.43327 D5 2.94888 -0.00255 0.00000 -0.02852 -0.02838 2.92051 D6 0.19236 0.00248 0.00000 0.04711 0.04691 0.23927 D7 -0.40387 -0.00537 0.00000 -0.07743 -0.07718 -0.48105 D8 3.12280 -0.00035 0.00000 -0.00180 -0.00190 3.12090 D9 0.23910 0.00302 0.00000 0.03958 0.03937 0.27847 D10 -3.12325 -0.00024 0.00000 -0.00616 -0.00620 -3.12945 D11 2.99030 -0.00190 0.00000 -0.03494 -0.03476 2.95554 D12 -0.37205 -0.00516 0.00000 -0.08067 -0.08033 -0.45238 D13 -3.13883 0.00043 0.00000 0.00807 0.00813 -3.13070 D14 0.41559 0.00576 0.00000 0.07452 0.07420 0.48979 D15 -0.21806 -0.00282 0.00000 -0.03775 -0.03755 -0.25561 D16 -2.94683 0.00252 0.00000 0.02870 0.02853 -2.91830 Item Value Threshold Converged? Maximum Force 0.010660 0.000450 NO RMS Force 0.002793 0.000300 NO Maximum Displacement 0.107906 0.001800 NO RMS Displacement 0.023338 0.001200 NO Predicted change in Energy=-5.150181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064259 -0.004302 -0.045507 2 1 0 0.050404 -0.208336 1.009666 3 6 0 1.278588 0.014615 -0.711444 4 1 0 2.200033 0.088303 -0.163080 5 1 0 1.303749 0.373587 -1.716075 6 6 0 -1.117079 -0.071589 -0.763086 7 1 0 -1.146153 0.324373 -1.755195 8 1 0 -2.061246 -0.105741 -0.251836 9 1 0 -1.918859 -1.989765 -2.064353 10 6 0 -1.003273 -1.965507 -1.503122 11 1 0 -1.043707 -2.410836 -0.530834 12 6 0 0.213912 -1.899562 -2.157988 13 1 0 0.229953 -1.614701 -3.194709 14 6 0 1.397443 -1.882467 -1.441908 15 1 0 2.337106 -1.820991 -1.959462 16 1 0 1.436968 -2.354303 -0.480702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 C 1.385072 2.126115 0.000000 4 H 2.141011 2.466624 1.074800 0.000000 5 H 2.114222 3.056006 1.067135 1.815628 0.000000 6 C 1.383837 2.127056 2.397773 3.374730 2.639466 7 H 2.120415 3.059409 2.657957 3.713155 2.450709 8 H 2.137904 2.461906 3.373458 4.266618 3.700939 9 H 3.456958 4.062152 4.008936 4.989837 4.011475 10 C 2.666569 3.242219 3.123223 4.034230 3.292273 11 H 2.693424 2.901934 3.362809 4.111300 3.829929 12 C 2.842003 3.594581 2.624900 3.446149 2.559343 13 H 3.540948 4.436990 3.149749 3.996525 2.700498 14 C 2.693477 3.259976 2.036327 2.482637 2.274583 15 H 3.482731 4.079876 2.459159 2.625106 2.437875 16 H 2.756126 2.957859 2.385393 2.578658 2.997546 6 7 8 9 10 6 C 0.000000 7 H 1.068603 0.000000 8 H 1.074241 1.811762 0.000000 9 H 2.452661 2.459245 2.618212 0.000000 10 C 2.036549 2.308138 2.478660 1.074182 0.000000 11 H 2.351893 2.998486 2.535091 1.815178 1.070185 12 C 2.656836 2.637784 3.468076 2.136730 1.383740 13 H 3.179384 2.779546 4.023314 2.456781 2.122588 14 C 3.172208 3.382037 4.066394 3.375917 2.402932 15 H 4.052545 4.096022 5.020316 4.260601 3.374501 16 H 3.437104 3.933465 4.164842 3.728594 2.674187 11 12 13 14 15 11 H 0.000000 12 C 2.119112 0.000000 13 H 3.058148 1.075265 0.000000 14 C 2.658654 1.383405 2.122980 0.000000 15 H 3.717363 2.133902 2.451221 1.074527 0.000000 16 H 2.481825 2.125075 3.061002 1.071498 1.811464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367952 -0.334112 0.276393 2 1 0 1.817186 -0.454283 1.245393 3 6 0 0.652047 -1.387047 -0.268795 4 1 0 0.755681 -2.380365 0.128411 5 1 0 0.347512 -1.322341 -1.289505 6 6 0 1.247687 0.935552 -0.260727 7 1 0 0.994387 1.041450 -1.293459 8 1 0 1.785643 1.759867 0.169509 9 1 0 -0.738207 2.371635 -0.163588 10 6 0 -0.663543 1.393200 0.273398 11 1 0 -0.439450 1.368712 1.319571 12 6 0 -1.337799 0.324712 -0.290915 13 1 0 -1.714993 0.420860 -1.293250 14 6 0 -1.257611 -0.935139 0.274906 15 1 0 -1.776858 -1.760405 -0.176675 16 1 0 -1.083297 -1.028128 1.328033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6323167 4.0661127 2.5004869 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 232.8074189053 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) = -231.614659400 A.U. after 14 cycles Convg = 0.1491D-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 0.001252005 0.010947817 0.001847434 2 1 -0.000179928 -0.000571496 0.000008248 3 6 0.000213948 -0.006778437 -0.001191109 4 1 -0.000130997 0.000488993 -0.000616141 5 1 0.003090999 0.013226434 0.001131153 6 6 0.001417863 -0.007180848 -0.002561284 7 1 -0.002717476 0.009538717 0.001084469 8 1 -0.000321369 0.000917283 0.000007783 9 1 -0.000173762 -0.001442529 0.000030591 10 6 0.001179130 0.005551028 0.002468361 11 1 -0.001894270 -0.007295344 -0.001314310 12 6 -0.001225106 -0.017861502 -0.003397285 13 1 0.000070023 0.000414301 -0.000064398 14 6 -0.001987296 0.005452460 0.003659495 15 1 0.000245221 -0.000959378 -0.000024805 16 1 0.001161016 -0.004447499 -0.001068201 ------------------------------------------------------------------- Cartesian Forces: Max 0.017861502 RMS 0.004612407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007532099 RMS 0.001854429 Search for a saddle point. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.07974 0.01339 0.01628 0.01644 0.01862 Eigenvalues --- 0.02123 0.02293 0.02454 0.02603 0.02710 Eigenvalues --- 0.03145 0.04139 0.04759 0.04956 0.05683 Eigenvalues --- 0.08447 0.10632 0.11543 0.11962 0.12288 Eigenvalues --- 0.12460 0.12735 0.14239 0.15560 0.16389 Eigenvalues --- 0.19115 0.21916 0.23846 0.32923 0.37902 Eigenvalues --- 0.38243 0.38607 0.39106 0.39315 0.39557 Eigenvalues --- 0.40155 0.40360 0.40399 0.40814 0.47777 Eigenvalues --- 0.50920 0.552881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00156 -0.16267 0.13911 -0.07388 -0.01735 R6 R7 R8 R9 R10 1 0.01028 0.46358 -0.04527 0.23028 0.06432 R11 R12 R13 R14 R15 1 -0.03892 -0.00059 -0.00318 -0.22977 -0.45471 R16 R17 R18 R19 R20 1 0.02144 0.11168 -0.07975 0.01257 -0.00234 R21 R22 R23 R24 R25 1 0.16483 0.00251 -0.14460 0.00285 0.00359 A1 A2 A3 A4 A5 1 0.04976 0.00092 -0.06561 0.10977 0.01792 A6 A7 A8 A9 A10 1 0.01048 -0.01477 -0.01614 -0.02695 -0.01300 A11 A12 A13 A14 A15 1 -0.09086 -0.03450 -0.05217 0.06982 -0.00514 A16 A17 A18 D1 D2 1 0.01658 0.03878 0.01532 0.16316 -0.17586 D3 D4 D5 D6 D7 1 0.22766 -0.11136 -0.08124 0.06673 -0.13865 D8 D9 D10 D11 D12 1 0.00932 0.18595 0.23810 -0.14907 -0.09692 D13 D14 D15 D16 1 0.05510 -0.11398 0.10022 -0.06887 RFO step: Lambda0=8.813796557D-07 Lambda=-6.89671355D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.02330588 RMS(Int)= 0.00063520 Iteration 2 RMS(Cart)= 0.00058117 RMS(Int)= 0.00028300 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00012 0.00000 0.00058 0.00058 2.03168 R2 2.61741 0.00039 0.00000 0.00334 0.00329 2.62070 R3 2.61507 0.00060 0.00000 0.00539 0.00534 2.62041 R4 5.08983 0.00341 0.00000 0.07019 0.07021 5.16004 R5 2.03108 -0.00012 0.00000 0.00120 0.00127 2.03234 R6 2.01659 0.00040 0.00000 0.00467 0.00476 2.02136 R7 3.84810 -0.00189 0.00000 -0.02443 -0.02441 3.82369 R8 4.50774 0.00172 0.00000 0.00894 0.00913 4.51687 R9 4.69150 -0.00045 0.00000 -0.02342 -0.02353 4.66797 R10 4.83646 0.00753 0.00000 0.16050 0.16072 4.99718 R11 4.29834 0.00438 0.00000 0.08513 0.08485 4.38319 R12 2.01937 0.00001 0.00000 0.00431 0.00434 2.02371 R13 2.03002 0.00026 0.00000 0.00161 0.00161 2.03163 R14 4.63486 0.00051 0.00000 -0.00051 -0.00050 4.63436 R15 3.84852 -0.00201 0.00000 -0.02562 -0.02573 3.82279 R16 4.44443 0.00151 0.00000 0.03182 0.03185 4.47629 R17 4.36175 0.00428 0.00000 0.06476 0.06465 4.42640 R18 4.98469 0.00314 0.00000 0.10578 0.10592 5.09061 R19 2.02991 -0.00013 0.00000 0.00173 0.00173 2.03163 R20 2.02236 0.00039 0.00000 0.00335 0.00333 2.02569 R21 2.61489 -0.00028 0.00000 0.00522 0.00519 2.62008 R22 2.03196 0.00017 0.00000 0.00028 0.00028 2.03224 R23 2.61426 -0.00023 0.00000 0.00444 0.00438 2.61863 R24 2.03056 0.00017 0.00000 0.00137 0.00137 2.03193 R25 2.02484 0.00014 0.00000 0.00287 0.00277 2.02761 A1 2.07820 0.00035 0.00000 -0.00490 -0.00517 2.07303 A2 2.08155 0.00004 0.00000 -0.00667 -0.00692 2.07463 A3 2.09415 -0.00085 0.00000 0.00100 0.00057 2.09472 A4 2.10281 0.00032 0.00000 -0.00984 -0.01035 2.09246 A5 2.06906 -0.00096 0.00000 0.00143 0.00076 2.06982 A6 2.02310 -0.00036 0.00000 -0.01607 -0.01658 2.00652 A7 2.07903 -0.00045 0.00000 -0.00307 -0.00373 2.07530 A8 2.10025 -0.00027 0.00000 -0.01030 -0.01085 2.08940 A9 2.01498 -0.00055 0.00000 -0.01242 -0.01305 2.00193 A10 2.01870 -0.00068 0.00000 -0.01494 -0.01554 2.00316 A11 2.09853 0.00000 0.00000 -0.00900 -0.00951 2.08901 A12 2.07491 -0.00058 0.00000 -0.00119 -0.00171 2.07320 A13 2.07378 0.00033 0.00000 -0.00398 -0.00425 2.06953 A14 2.10385 -0.00107 0.00000 -0.00180 -0.00205 2.10180 A15 2.07491 0.00021 0.00000 -0.00423 -0.00452 2.07039 A16 2.09386 -0.00040 0.00000 -0.00757 -0.00800 2.08586 A17 2.08341 -0.00027 0.00000 -0.00484 -0.00519 2.07822 A18 2.00978 -0.00070 0.00000 -0.01054 -0.01104 1.99874 D1 -0.28277 -0.00170 0.00000 -0.02417 -0.02411 -0.30688 D2 -2.96779 0.00084 0.00000 0.03959 0.03954 -2.92825 D3 3.11829 0.00032 0.00000 0.02274 0.02274 3.14103 D4 0.43327 0.00286 0.00000 0.08650 0.08639 0.51966 D5 2.92051 -0.00153 0.00000 -0.02455 -0.02444 2.89607 D6 0.23927 0.00170 0.00000 0.04150 0.04132 0.28060 D7 -0.48105 -0.00351 0.00000 -0.07129 -0.07107 -0.55212 D8 3.12090 -0.00027 0.00000 -0.00523 -0.00531 3.11559 D9 0.27847 0.00187 0.00000 0.02792 0.02772 0.30620 D10 -3.12945 -0.00031 0.00000 -0.01535 -0.01543 3.13831 D11 2.95554 -0.00134 0.00000 -0.03621 -0.03611 2.91944 D12 -0.45238 -0.00353 0.00000 -0.07948 -0.07926 -0.53163 D13 -3.13070 0.00037 0.00000 0.01019 0.01023 -3.12047 D14 0.48979 0.00375 0.00000 0.06656 0.06626 0.55605 D15 -0.25561 -0.00180 0.00000 -0.03307 -0.03290 -0.28850 D16 -2.91830 0.00159 0.00000 0.02331 0.02313 -2.89517 Item Value Threshold Converged? Maximum Force 0.007532 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.108064 0.001800 NO RMS Displacement 0.023445 0.001200 NO Predicted change in Energy=-3.177322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067223 0.006526 -0.053163 2 1 0 0.052611 -0.221280 0.997440 3 6 0 1.284572 0.015689 -0.717416 4 1 0 2.200288 0.081143 -0.157223 5 1 0 1.327193 0.430772 -1.702329 6 6 0 -1.115118 -0.077112 -0.772818 7 1 0 -1.158869 0.360566 -1.749214 8 1 0 -2.055025 -0.108071 -0.251816 9 1 0 -1.920153 -1.999513 -2.065313 10 6 0 -1.008696 -1.963244 -1.496316 11 1 0 -1.060760 -2.433193 -0.534281 12 6 0 0.210824 -1.923342 -2.154744 13 1 0 0.225836 -1.644243 -3.193200 14 6 0 1.394760 -1.872436 -1.436464 15 1 0 2.331425 -1.822189 -1.962105 16 1 0 1.445987 -2.357297 -0.480672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075116 0.000000 3 C 1.386815 2.124761 0.000000 4 H 2.136905 2.457076 1.075470 0.000000 5 H 2.118315 3.055893 1.069656 1.808836 0.000000 6 C 1.386661 2.125603 2.402122 3.375784 2.662108 7 H 2.122554 3.057832 2.674687 3.727794 2.487495 8 H 2.134604 2.452669 3.374168 4.260568 3.719374 9 H 3.467363 4.053932 4.018473 4.994795 4.072260 10 C 2.668386 3.221743 3.127608 4.033641 3.351139 11 H 2.730577 2.911755 3.395753 4.135032 3.907550 12 C 2.856862 3.585849 2.641720 3.459193 2.644393 13 H 3.551061 4.429029 3.163195 4.011555 2.782332 14 C 2.684470 3.232889 2.023410 2.470183 2.319486 15 H 3.480643 4.063842 2.454169 2.626303 2.480282 16 H 2.769732 2.947691 2.390222 2.572854 3.046290 6 7 8 9 10 6 C 0.000000 7 H 1.070899 0.000000 8 H 1.075094 1.806908 0.000000 9 H 2.452397 2.499889 2.623836 0.000000 10 C 2.022935 2.342349 2.466830 1.075095 0.000000 11 H 2.368749 3.048077 2.544512 1.808507 1.071949 12 C 2.660152 2.693836 3.471371 2.134213 1.386488 13 H 3.179986 2.832272 4.026648 2.450227 2.122557 14 C 3.156439 3.406630 4.051839 3.376426 2.405916 15 H 4.042073 4.122122 5.010413 4.256526 3.375391 16 H 3.441490 3.972562 4.167551 3.737646 2.685569 11 12 13 14 15 11 H 0.000000 12 C 2.121975 0.000000 13 H 3.057388 1.075413 0.000000 14 C 2.675437 1.385721 2.122399 0.000000 15 H 3.730808 2.131734 2.445561 1.075251 0.000000 16 H 2.508469 2.125197 3.058599 1.072965 1.806927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394455 -0.213549 0.276578 2 1 0 1.823201 -0.284539 1.259945 3 6 0 0.772730 -1.329693 -0.262808 4 1 0 0.962844 -2.302806 0.153777 5 1 0 0.524449 -1.324644 -1.303238 6 6 0 1.151782 1.042331 -0.258870 7 1 0 0.943734 1.127259 -1.305927 8 1 0 1.617601 1.907079 0.178222 9 1 0 -0.952861 2.298337 -0.174139 10 6 0 -0.779907 1.333170 0.266733 11 1 0 -0.586343 1.349076 1.320941 12 6 0 -1.374380 0.209158 -0.286032 13 1 0 -1.755604 0.269893 -1.289772 14 6 0 -1.158729 -1.042735 0.267574 15 1 0 -1.611304 -1.906941 -0.184630 16 1 0 -1.001422 -1.124808 1.325767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173638 4.0646840 2.4941637 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 232.5119177922 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) = -231.617822713 A.U. after 14 cycles Convg = 0.2138D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000754196 0.005600254 0.000875895 2 1 -0.000087028 -0.000203270 0.000067544 3 6 0.000340406 -0.003245481 -0.000447660 4 1 -0.000138861 0.000014054 -0.000365444 5 1 0.001910458 0.007630851 0.000573101 6 6 0.000594124 -0.003723361 -0.001309885 7 1 -0.001646027 0.005255684 0.000579831 8 1 -0.000197774 0.000338729 -0.000058261 9 1 -0.000059271 -0.000506660 0.000029324 10 6 0.000543775 0.002767516 0.001287754 11 1 -0.001109743 -0.003958558 -0.000680897 12 6 -0.000804462 -0.009981623 -0.001750673 13 1 0.000032079 0.000124819 -0.000120138 14 6 -0.000949739 0.002340632 0.001862199 15 1 0.000139723 -0.000392281 0.000033234 16 1 0.000678142 -0.002061305 -0.000575925 ------------------------------------------------------------------- Cartesian Forces: Max 0.009981623 RMS 0.002493320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004558065 RMS 0.001024422 Search for a saddle point. Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.07932 0.01339 0.01625 0.01647 0.01827 Eigenvalues --- 0.02114 0.02285 0.02464 0.02601 0.02723 Eigenvalues --- 0.03137 0.04143 0.04730 0.04938 0.05656 Eigenvalues --- 0.08368 0.10461 0.11413 0.11933 0.12270 Eigenvalues --- 0.12438 0.12645 0.14142 0.15468 0.16309 Eigenvalues --- 0.19065 0.21842 0.23791 0.32898 0.37872 Eigenvalues --- 0.38047 0.38492 0.39072 0.39286 0.39445 Eigenvalues --- 0.40122 0.40358 0.40391 0.40772 0.47757 Eigenvalues --- 0.50906 0.552641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00156 -0.16214 0.14032 -0.07492 -0.01711 R6 R7 R8 R9 R10 1 0.00994 0.46295 -0.04596 0.23042 0.06732 R11 R12 R13 R14 R15 1 -0.03481 -0.00024 -0.00317 -0.22933 -0.45484 R16 R17 R18 R19 R20 1 0.02452 0.11061 -0.07930 0.01188 -0.00302 R21 R22 R23 R24 R25 1 0.16499 0.00250 -0.14469 0.00285 0.00396 A1 A2 A3 A4 A5 1 0.04783 -0.00066 -0.06541 0.11538 0.02511 A6 A7 A8 A9 A10 1 0.01711 -0.01722 -0.01980 -0.03097 -0.02110 A11 A12 A13 A14 A15 1 -0.09711 -0.03912 -0.05173 0.07091 -0.00471 A16 A17 A18 D1 D2 1 0.01906 0.04118 0.01823 0.16054 -0.17566 D3 D4 D5 D6 D7 1 0.22700 -0.10920 -0.08404 0.06679 -0.14214 D8 D9 D10 D11 D12 1 0.00869 0.18404 0.23529 -0.14765 -0.09640 D13 D14 D15 D16 1 0.05525 -0.11087 0.09834 -0.06779 RFO step: Lambda0=1.301516448D-06 Lambda=-2.57760420D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.02538504 RMS(Int)= 0.00061288 Iteration 2 RMS(Cart)= 0.00062833 RMS(Int)= 0.00019046 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00019046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03168 0.00011 0.00000 0.00090 0.00090 2.03258 R2 2.62070 0.00038 0.00000 0.00392 0.00391 2.62461 R3 2.62041 0.00052 0.00000 0.00495 0.00495 2.62536 R4 5.16004 0.00196 0.00000 0.06866 0.06864 5.22869 R5 2.03234 -0.00013 0.00000 0.00105 0.00114 2.03349 R6 2.02136 0.00034 0.00000 0.00507 0.00515 2.02651 R7 3.82369 -0.00093 0.00000 -0.01841 -0.01829 3.80540 R8 4.51687 0.00076 0.00000 -0.00119 -0.00102 4.51584 R9 4.66797 -0.00030 0.00000 -0.02689 -0.02706 4.64091 R10 4.99718 0.00456 0.00000 0.17220 0.17237 5.16955 R11 4.38319 0.00253 0.00000 0.09093 0.09068 4.47387 R12 2.02371 0.00008 0.00000 0.00459 0.00462 2.02832 R13 2.03163 0.00013 0.00000 0.00159 0.00159 2.03323 R14 4.63436 0.00017 0.00000 -0.00152 -0.00146 4.63290 R15 3.82279 -0.00116 0.00000 -0.01700 -0.01712 3.80568 R16 4.47629 0.00074 0.00000 0.02894 0.02897 4.50526 R17 4.42640 0.00230 0.00000 0.06460 0.06452 4.49092 R18 5.09061 0.00193 0.00000 0.11223 0.11229 5.20290 R19 2.03163 -0.00005 0.00000 0.00153 0.00149 2.03313 R20 2.02569 0.00030 0.00000 0.00338 0.00337 2.02906 R21 2.62008 -0.00002 0.00000 0.00487 0.00484 2.62493 R22 2.03224 0.00015 0.00000 0.00055 0.00055 2.03279 R23 2.61863 0.00006 0.00000 0.00520 0.00512 2.62376 R24 2.03193 0.00009 0.00000 0.00131 0.00131 2.03324 R25 2.02761 0.00004 0.00000 0.00228 0.00219 2.02980 A1 2.07303 0.00005 0.00000 -0.00680 -0.00702 2.06601 A2 2.07463 -0.00007 0.00000 -0.00791 -0.00812 2.06651 A3 2.09472 -0.00025 0.00000 0.00392 0.00366 2.09838 A4 2.09246 0.00016 0.00000 -0.01084 -0.01122 2.08124 A5 2.06982 -0.00047 0.00000 0.00349 0.00301 2.07283 A6 2.00652 -0.00016 0.00000 -0.01610 -0.01644 1.99009 A7 2.07530 -0.00023 0.00000 -0.00036 -0.00076 2.07454 A8 2.08940 -0.00007 0.00000 -0.00974 -0.01008 2.07932 A9 2.00193 -0.00037 0.00000 -0.01351 -0.01392 1.98801 A10 2.00316 -0.00032 0.00000 -0.01419 -0.01457 1.98859 A11 2.08901 -0.00007 0.00000 -0.00914 -0.00943 2.07959 A12 2.07320 -0.00032 0.00000 0.00085 0.00055 2.07375 A13 2.06953 0.00010 0.00000 -0.00483 -0.00501 2.06452 A14 2.10180 -0.00045 0.00000 0.00027 0.00006 2.10186 A15 2.07039 0.00003 0.00000 -0.00556 -0.00577 2.06463 A16 2.08586 -0.00019 0.00000 -0.00692 -0.00718 2.07868 A17 2.07822 -0.00008 0.00000 -0.00244 -0.00261 2.07561 A18 1.99874 -0.00043 0.00000 -0.01055 -0.01085 1.98788 D1 -0.30688 -0.00071 0.00000 -0.01306 -0.01306 -0.31995 D2 -2.92825 0.00034 0.00000 0.04090 0.04088 -2.88737 D3 3.14103 0.00031 0.00000 0.02772 0.02766 -3.11449 D4 0.51966 0.00136 0.00000 0.08169 0.08161 0.60127 D5 2.89607 -0.00078 0.00000 -0.02249 -0.02244 2.87364 D6 0.28060 0.00073 0.00000 0.03068 0.03055 0.31115 D7 -0.55212 -0.00178 0.00000 -0.06311 -0.06298 -0.61510 D8 3.11559 -0.00027 0.00000 -0.00994 -0.00999 3.10560 D9 0.30620 0.00083 0.00000 0.01316 0.01300 0.31920 D10 3.13831 -0.00030 0.00000 -0.02453 -0.02463 3.11368 D11 2.91944 -0.00073 0.00000 -0.03753 -0.03746 2.88197 D12 -0.53163 -0.00187 0.00000 -0.07522 -0.07510 -0.60673 D13 -3.12047 0.00030 0.00000 0.01224 0.01226 -3.10821 D14 0.55605 0.00187 0.00000 0.05616 0.05593 0.61197 D15 -0.28850 -0.00082 0.00000 -0.02535 -0.02524 -0.31374 D16 -2.89517 0.00075 0.00000 0.01857 0.01842 -2.87675 Item Value Threshold Converged? Maximum Force 0.004558 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.112526 0.001800 NO RMS Displacement 0.025585 0.001200 NO Predicted change in Energy=-1.380620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071277 0.015901 -0.062762 2 1 0 0.057743 -0.236114 0.982802 3 6 0 1.292127 0.019975 -0.724960 4 1 0 2.201177 0.070356 -0.151351 5 1 0 1.356040 0.490318 -1.686571 6 6 0 -1.113817 -0.081054 -0.781269 7 1 0 -1.178163 0.394905 -1.741158 8 1 0 -2.047992 -0.116328 -0.248620 9 1 0 -1.921718 -2.003666 -2.070194 10 6 0 -1.015459 -1.962862 -1.491782 11 1 0 -1.084486 -2.452583 -0.538728 12 6 0 0.207491 -1.948806 -2.150309 13 1 0 0.222542 -1.680606 -3.191934 14 6 0 1.392254 -1.863091 -1.431468 15 1 0 2.325971 -1.822519 -1.964551 16 1 0 1.457108 -2.351050 -0.476780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075592 0.000000 3 C 1.388884 2.122672 0.000000 4 H 2.132438 2.444287 1.076074 0.000000 5 H 2.124252 3.055951 1.072383 1.802089 0.000000 6 C 1.389281 2.123333 2.408723 3.377708 2.691883 7 H 2.126442 3.057059 2.697326 3.748701 2.536586 8 H 2.131508 2.442308 3.376666 4.254380 3.744750 9 H 3.475697 4.045157 4.029092 4.998179 4.136523 10 C 2.671816 3.202654 3.137613 4.034536 3.417608 11 H 2.766902 2.921040 3.434605 4.160633 3.991789 12 C 2.869927 3.573811 2.661608 3.470970 2.735607 13 H 3.562687 4.420649 3.181501 4.028152 2.874690 14 C 2.673753 3.202605 2.013733 2.455866 2.367472 15 H 3.475664 4.043319 2.449531 2.624165 2.523341 16 H 2.773878 2.926014 2.389680 2.553968 3.089852 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.075937 1.801563 0.000000 9 H 2.451626 2.532643 2.626047 0.000000 10 C 2.013878 2.376494 2.453826 1.075886 0.000000 11 H 2.384079 3.092378 2.543736 1.802186 1.073734 12 C 2.666200 2.753256 3.472981 2.131421 1.389051 13 H 3.186805 2.893868 4.033036 2.441417 2.121988 14 C 3.143057 3.435331 4.035542 3.377890 2.410534 15 H 4.032989 4.152809 4.998705 4.252862 3.377627 16 H 3.443146 4.010433 4.163144 3.751814 2.700835 11 12 13 14 15 11 H 0.000000 12 C 2.126073 0.000000 13 H 3.056758 1.075704 0.000000 14 C 2.697911 1.388432 2.121501 0.000000 15 H 3.749822 2.130355 2.439471 1.075942 0.000000 16 H 2.544375 2.126980 3.057075 1.074123 1.802146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410469 -0.045445 0.277032 2 1 0 1.812987 -0.060106 1.274360 3 6 0 0.931246 -1.233796 -0.258846 4 1 0 1.230858 -2.168213 0.182779 5 1 0 0.750357 -1.287943 -1.314475 6 6 0 1.011479 1.173590 -0.256693 7 1 0 0.846527 1.246819 -1.314753 8 1 0 1.367127 2.083971 0.193153 9 1 0 -1.229175 2.166459 -0.192253 10 6 0 -0.934320 1.235271 0.258834 11 1 0 -0.773691 1.296213 1.318734 12 6 0 -1.403491 0.043984 -0.279847 13 1 0 -1.790723 0.055854 -1.283366 14 6 0 -1.013396 -1.173966 0.260678 15 1 0 -1.364961 -2.084235 -0.192602 16 1 0 -0.861231 -1.246654 1.321481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982065 4.0589694 2.4843147 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 232.1345744256 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) = -231.619209855 A.U. after 14 cycles Convg = 0.3421D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078410 0.001322886 -0.000018545 2 1 -0.000036595 0.000028691 0.000043815 3 6 0.000216970 -0.000454000 0.000616899 4 1 -0.000155806 -0.000121736 -0.000070108 5 1 0.000498673 0.002238972 -0.000235703 6 6 -0.000215246 -0.000542293 0.000211383 7 1 -0.000286364 0.001238187 0.000031187 8 1 0.000013437 0.000074513 0.000045694 9 1 0.000039710 0.000029014 -0.000048782 10 6 0.000224637 0.000378773 0.000082390 11 1 -0.000187978 -0.000868662 -0.000091408 12 6 -0.000301680 -0.002816837 -0.000485438 13 1 -0.000003070 -0.000060338 -0.000075114 14 6 0.000078433 0.000014231 0.000203003 15 1 -0.000023573 -0.000093857 -0.000037325 16 1 0.000060044 -0.000367545 -0.000171949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816837 RMS 0.000633533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001080402 RMS 0.000294228 Search for a saddle point. Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.07894 0.01327 0.01612 0.01625 0.01792 Eigenvalues --- 0.02103 0.02276 0.02464 0.02574 0.02745 Eigenvalues --- 0.03129 0.04129 0.04703 0.04920 0.05632 Eigenvalues --- 0.08296 0.10310 0.11269 0.11906 0.12255 Eigenvalues --- 0.12416 0.12567 0.14054 0.15380 0.16225 Eigenvalues --- 0.19001 0.21748 0.23726 0.32872 0.37746 Eigenvalues --- 0.37905 0.38436 0.39018 0.39240 0.39391 Eigenvalues --- 0.40100 0.40356 0.40384 0.40728 0.47735 Eigenvalues --- 0.50882 0.552271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00156 -0.16170 0.14146 -0.07701 -0.01711 R6 R7 R8 R9 R10 1 0.00931 0.46217 -0.04755 0.23119 0.06768 R11 R12 R13 R14 R15 1 -0.03089 0.00014 -0.00318 -0.22913 -0.45407 R16 R17 R18 R19 R20 1 0.02749 0.10826 -0.08067 0.01132 -0.00383 R21 R22 R23 R24 R25 1 0.16521 0.00250 -0.14463 0.00283 0.00452 A1 A2 A3 A4 A5 1 0.04600 -0.00199 -0.06512 0.12028 0.03163 A6 A7 A8 A9 A10 1 0.02283 -0.01918 -0.02276 -0.03433 -0.02743 A11 A12 A13 A14 A15 1 -0.10185 -0.04212 -0.05143 0.07210 -0.00437 A16 A17 A18 D1 D2 1 0.02093 0.04290 0.02048 0.15870 -0.17665 D3 D4 D5 D6 D7 1 0.22627 -0.10907 -0.08675 0.06626 -0.14497 D8 D9 D10 D11 D12 1 0.00804 0.18209 0.23300 -0.14556 -0.09465 D13 D14 D15 D16 1 0.05535 -0.10836 0.09711 -0.06660 RFO step: Lambda0=7.900346210D-08 Lambda=-2.23870857D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01116044 RMS(Int)= 0.00006966 Iteration 2 RMS(Cart)= 0.00007518 RMS(Int)= 0.00001453 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 0.00004 0.00000 0.00054 0.00054 2.03312 R2 2.62461 0.00012 0.00000 0.00096 0.00096 2.62557 R3 2.62536 0.00006 0.00000 0.00128 0.00129 2.62665 R4 5.22869 0.00020 0.00000 0.02267 0.02265 5.25134 R5 2.03349 -0.00025 0.00000 0.00003 0.00003 2.03351 R6 2.02651 0.00065 0.00000 0.00404 0.00405 2.03056 R7 3.80540 0.00054 0.00000 0.01207 0.01208 3.81748 R8 4.51584 -0.00001 0.00000 0.00160 0.00162 4.51746 R9 4.64091 0.00012 0.00000 0.00330 0.00330 4.64421 R10 5.16955 0.00108 0.00000 0.06959 0.06958 5.23912 R11 4.47387 0.00055 0.00000 0.03775 0.03774 4.51161 R12 2.02832 0.00018 0.00000 0.00219 0.00218 2.03050 R13 2.03323 0.00001 0.00000 0.00032 0.00032 2.03355 R14 4.63290 0.00005 0.00000 0.00909 0.00911 4.64201 R15 3.80568 0.00033 0.00000 0.01115 0.01114 3.81682 R16 4.50526 0.00022 0.00000 0.01452 0.01450 4.51976 R17 4.49092 0.00025 0.00000 0.02255 0.02258 4.51350 R18 5.20290 0.00081 0.00000 0.04785 0.04784 5.25074 R19 2.03313 -0.00004 0.00000 0.00044 0.00043 2.03356 R20 2.02906 0.00015 0.00000 0.00157 0.00158 2.03064 R21 2.62493 -0.00010 0.00000 0.00148 0.00148 2.62641 R22 2.03279 0.00006 0.00000 0.00027 0.00027 2.03305 R23 2.62376 0.00024 0.00000 0.00194 0.00194 2.62570 R24 2.03324 -0.00001 0.00000 0.00021 0.00021 2.03345 R25 2.02980 0.00002 0.00000 0.00066 0.00065 2.03045 A1 2.06601 0.00006 0.00000 -0.00328 -0.00330 2.06271 A2 2.06651 -0.00011 0.00000 -0.00469 -0.00471 2.06180 A3 2.09838 -0.00005 0.00000 0.00509 0.00509 2.10347 A4 2.08124 0.00004 0.00000 -0.00462 -0.00465 2.07659 A5 2.07283 -0.00020 0.00000 0.00199 0.00197 2.07480 A6 1.99009 0.00002 0.00000 -0.00412 -0.00415 1.98593 A7 2.07454 -0.00033 0.00000 -0.00035 -0.00035 2.07418 A8 2.07932 0.00002 0.00000 -0.00344 -0.00346 2.07586 A9 1.98801 0.00014 0.00000 -0.00199 -0.00202 1.98599 A10 1.98859 -0.00002 0.00000 -0.00330 -0.00333 1.98526 A11 2.07959 -0.00012 0.00000 -0.00302 -0.00303 2.07656 A12 2.07375 -0.00004 0.00000 0.00029 0.00026 2.07401 A13 2.06452 0.00001 0.00000 -0.00170 -0.00171 2.06281 A14 2.10186 -0.00010 0.00000 0.00098 0.00096 2.10281 A15 2.06463 -0.00001 0.00000 -0.00205 -0.00206 2.06256 A16 2.07868 -0.00009 0.00000 -0.00203 -0.00205 2.07663 A17 2.07561 -0.00016 0.00000 -0.00226 -0.00227 2.07334 A18 1.98788 0.00001 0.00000 -0.00102 -0.00104 1.98684 D1 -0.31995 0.00001 0.00000 0.00266 0.00266 -0.31728 D2 -2.88737 0.00027 0.00000 0.01664 0.01665 -2.87072 D3 -3.11449 0.00034 0.00000 0.01287 0.01288 -3.10161 D4 0.60127 0.00060 0.00000 0.02685 0.02686 0.62814 D5 2.87364 -0.00004 0.00000 -0.00417 -0.00416 2.86948 D6 0.31115 0.00024 0.00000 0.00721 0.00721 0.31835 D7 -0.61510 -0.00034 0.00000 -0.01411 -0.01409 -0.62920 D8 3.10560 -0.00005 0.00000 -0.00272 -0.00273 3.10287 D9 0.31920 0.00009 0.00000 -0.00129 -0.00130 0.31790 D10 3.11368 -0.00022 0.00000 -0.01059 -0.01062 3.10307 D11 2.88197 -0.00025 0.00000 -0.01358 -0.01359 2.86838 D12 -0.60673 -0.00056 0.00000 -0.02289 -0.02290 -0.62963 D13 -3.10821 0.00007 0.00000 0.00482 0.00483 -3.10338 D14 0.61197 0.00052 0.00000 0.01505 0.01503 0.62700 D15 -0.31374 -0.00024 0.00000 -0.00442 -0.00442 -0.31816 D16 -2.87675 0.00021 0.00000 0.00581 0.00579 -2.87096 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.040869 0.001800 NO RMS Displacement 0.011174 0.001200 NO Predicted change in Energy=-1.133448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070133 0.022848 -0.064217 2 1 0 0.055932 -0.233610 0.980553 3 6 0 1.293323 0.023630 -0.723170 4 1 0 2.198335 0.065095 -0.142478 5 1 0 1.368190 0.511232 -1.677760 6 6 0 -1.117153 -0.077689 -0.779927 7 1 0 -1.187651 0.404827 -1.737398 8 1 0 -2.048306 -0.112172 -0.241622 9 1 0 -1.920478 -2.005462 -2.073170 10 6 0 -1.015289 -1.964781 -1.492658 11 1 0 -1.089379 -2.457263 -0.540463 12 6 0 0.208057 -1.961681 -2.152243 13 1 0 0.221911 -1.702233 -3.196245 14 6 0 1.394701 -1.863799 -1.436076 15 1 0 2.326408 -1.827793 -1.973216 16 1 0 1.463362 -2.348373 -0.479543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075880 0.000000 3 C 1.389393 2.121316 0.000000 4 H 2.130060 2.437277 1.076090 0.000000 5 H 2.127673 3.056704 1.074524 1.801463 0.000000 6 C 1.389963 2.121256 2.413272 3.379229 2.707372 7 H 2.127784 3.056363 2.707250 3.758203 2.558750 8 H 2.130137 2.436447 3.378877 4.251495 3.758133 9 H 3.480297 4.046094 4.033390 4.997939 4.159980 10 C 2.677546 3.203317 3.142544 4.033703 3.441784 11 H 2.778890 2.927432 3.444631 4.162901 4.018091 12 C 2.883961 3.581031 2.676101 3.479681 2.772425 13 H 3.578902 4.430580 3.200411 4.044155 2.918763 14 C 2.682521 3.207790 2.020125 2.457612 2.387444 15 H 3.487109 4.052312 2.461230 2.636480 2.544900 16 H 2.781415 2.930011 2.390537 2.545314 3.101954 6 7 8 9 10 6 C 0.000000 7 H 1.074496 0.000000 8 H 1.076107 1.801488 0.000000 9 H 2.456445 2.541510 2.637320 0.000000 10 C 2.019772 2.388440 2.462595 1.076111 0.000000 11 H 2.391755 3.103848 2.551137 1.801122 1.074571 12 C 2.681205 2.778571 3.487453 2.130452 1.389834 13 H 3.204813 2.924859 4.051169 2.437842 2.121746 14 C 3.151212 3.450508 4.043416 3.378812 2.412769 15 H 4.042885 4.169990 5.007983 4.251776 3.378852 16 H 3.450405 4.023702 4.170013 3.756009 2.705043 11 12 13 14 15 11 H 0.000000 12 C 2.127622 0.000000 13 H 3.056588 1.075846 0.000000 14 C 2.706469 1.389461 2.121258 0.000000 15 H 3.757208 2.130115 2.437309 1.076055 0.000000 16 H 2.555788 2.126793 3.056005 1.074468 1.801918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414806 -0.058596 0.274996 2 1 0 1.811223 -0.075566 1.275038 3 6 0 0.923881 -1.244721 -0.256524 4 1 0 1.210601 -2.177416 0.197172 5 1 0 0.761575 -1.310318 -1.316692 6 6 0 1.027837 1.166311 -0.255902 7 1 0 0.872943 1.246007 -1.316185 8 1 0 1.395233 2.070068 0.198245 9 1 0 -1.210103 2.177382 -0.196931 10 6 0 -0.924138 1.244580 0.257074 11 1 0 -0.767246 1.309895 1.318122 12 6 0 -1.413562 0.058153 -0.276304 13 1 0 -1.807078 0.075201 -1.277453 14 6 0 -1.028425 -1.165933 0.256503 15 1 0 -1.393963 -2.070416 -0.197574 16 1 0 -0.875576 -1.243596 1.317204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913016 4.0278106 2.4682385 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 231.6820116300 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) = -231.619306184 A.U. after 11 cycles Convg = 0.9485D-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 0.000019725 -0.000988381 -0.000384579 2 1 0.000047681 0.000040866 0.000012342 3 6 0.000321874 0.000727676 -0.000480964 4 1 -0.000035971 -0.000041906 -0.000038571 5 1 -0.000042729 0.000144670 0.000321525 6 6 0.000592237 0.000322824 -0.000586042 7 1 -0.000006722 0.000086231 0.000236700 8 1 0.000014754 -0.000363991 -0.000149240 9 1 0.000067103 0.000030238 -0.000004947 10 6 -0.000299489 -0.000466020 0.000389688 11 1 0.000058357 0.000118160 -0.000172537 12 6 -0.000189439 0.000695617 0.000405976 13 1 -0.000026242 -0.000007399 -0.000024659 14 6 -0.000619973 -0.000640311 0.000492950 15 1 -0.000004146 0.000314510 0.000143983 16 1 0.000102981 0.000027215 -0.000161625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988381 RMS 0.000339516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001324968 RMS 0.000448615 Search for a saddle point. Step number 10 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.07882 0.01005 0.01373 0.01626 0.01817 Eigenvalues --- 0.02106 0.02272 0.02475 0.02560 0.02744 Eigenvalues --- 0.03135 0.04140 0.04698 0.04928 0.05626 Eigenvalues --- 0.08317 0.10333 0.11296 0.11897 0.12302 Eigenvalues --- 0.12411 0.12548 0.14142 0.15363 0.16245 Eigenvalues --- 0.19050 0.21726 0.23862 0.32917 0.37720 Eigenvalues --- 0.37915 0.38438 0.39016 0.39236 0.39387 Eigenvalues --- 0.40110 0.40357 0.40383 0.40752 0.47733 Eigenvalues --- 0.50890 0.552311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00151 -0.16133 0.14213 -0.07489 -0.01714 R6 R7 R8 R9 R10 1 0.00928 0.46291 -0.04826 0.23159 0.07547 R11 R12 R13 R14 R15 1 -0.02476 0.00040 -0.00314 -0.22796 -0.45316 R16 R17 R18 R19 R20 1 0.03007 0.11057 -0.07581 0.01112 -0.00394 R21 R22 R23 R24 R25 1 0.16547 0.00252 -0.14438 0.00286 0.00485 A1 A2 A3 A4 A5 1 0.04492 -0.00299 -0.06408 0.12091 0.03407 A6 A7 A8 A9 A10 1 0.02359 -0.01933 -0.02402 -0.03566 -0.02953 A11 A12 A13 A14 A15 1 -0.10330 -0.04262 -0.05162 0.07253 -0.00455 A16 A17 A18 D1 D2 1 0.02115 0.04315 0.02082 0.15853 -0.17505 D3 D4 D5 D6 D7 1 0.22765 -0.10593 -0.08817 0.06695 -0.14768 D8 D9 D10 D11 D12 1 0.00745 0.18136 0.23091 -0.14651 -0.09696 D13 D14 D15 D16 1 0.05607 -0.10568 0.09622 -0.06553 RFO step: Lambda0=2.706487206D-07 Lambda=-9.05173892D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01200051 RMS(Int)= 0.00006950 Iteration 2 RMS(Cart)= 0.00010258 RMS(Int)= 0.00001160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00000 0.00000 0.00000 0.00000 2.03311 R2 2.62557 -0.00021 0.00000 0.00060 0.00060 2.62617 R3 2.62665 -0.00025 0.00000 -0.00089 -0.00088 2.62577 R4 5.25134 0.00052 0.00000 0.00567 0.00566 5.25700 R5 2.03351 0.00012 0.00000 0.00020 0.00022 2.03373 R6 2.03056 -0.00087 0.00000 -0.00241 -0.00242 2.02814 R7 3.81748 -0.00132 0.00000 -0.01218 -0.01216 3.80533 R8 4.51746 0.00044 0.00000 -0.00148 -0.00148 4.51598 R9 4.64421 -0.00028 0.00000 -0.01577 -0.01579 4.62842 R10 5.23912 0.00079 0.00000 0.03432 0.03434 5.27347 R11 4.51161 0.00078 0.00000 0.02573 0.02573 4.53734 R12 2.03050 -0.00043 0.00000 -0.00030 -0.00028 2.03023 R13 2.03355 -0.00008 0.00000 0.00007 0.00007 2.03362 R14 4.64201 0.00009 0.00000 -0.00682 -0.00682 4.63519 R15 3.81682 -0.00115 0.00000 -0.01017 -0.01018 3.80664 R16 4.51976 -0.00019 0.00000 -0.00109 -0.00106 4.51870 R17 4.51350 0.00089 0.00000 0.01984 0.01981 4.53331 R18 5.25074 -0.00081 0.00000 0.00893 0.00893 5.25967 R19 2.03356 -0.00011 0.00000 0.00000 -0.00001 2.03355 R20 2.03064 -0.00025 0.00000 -0.00071 -0.00073 2.02992 R21 2.62641 -0.00012 0.00000 -0.00043 -0.00044 2.62597 R22 2.03305 0.00002 0.00000 0.00015 0.00015 2.03320 R23 2.62570 -0.00068 0.00000 0.00028 0.00027 2.62597 R24 2.03345 -0.00006 0.00000 0.00015 0.00015 2.03360 R25 2.03045 -0.00039 0.00000 -0.00072 -0.00072 2.02973 A1 2.06271 -0.00030 0.00000 -0.00101 -0.00101 2.06170 A2 2.06180 0.00012 0.00000 0.00207 0.00207 2.06387 A3 2.10347 0.00030 0.00000 -0.00107 -0.00107 2.10240 A4 2.07659 0.00004 0.00000 -0.00122 -0.00123 2.07536 A5 2.07480 0.00011 0.00000 0.00190 0.00190 2.07670 A6 1.98593 0.00021 0.00000 -0.00238 -0.00238 1.98356 A7 2.07418 0.00041 0.00000 0.00239 0.00237 2.07656 A8 2.07586 0.00006 0.00000 0.00087 0.00087 2.07674 A9 1.98599 -0.00028 0.00000 -0.00329 -0.00329 1.98270 A10 1.98526 0.00020 0.00000 -0.00005 -0.00005 1.98520 A11 2.07656 0.00013 0.00000 -0.00075 -0.00075 2.07581 A12 2.07401 -0.00019 0.00000 0.00282 0.00284 2.07685 A13 2.06281 0.00004 0.00000 -0.00095 -0.00095 2.06187 A14 2.10281 -0.00016 0.00000 0.00116 0.00115 2.10397 A15 2.06256 0.00015 0.00000 -0.00046 -0.00046 2.06211 A16 2.07663 0.00018 0.00000 0.00051 0.00051 2.07714 A17 2.07334 0.00029 0.00000 0.00506 0.00505 2.07839 A18 1.98684 -0.00013 0.00000 -0.00371 -0.00371 1.98313 D1 -0.31728 0.00000 0.00000 0.00261 0.00259 -0.31469 D2 -2.87072 -0.00074 0.00000 0.00649 0.00648 -2.86423 D3 -3.10161 -0.00041 0.00000 0.00223 0.00221 -3.09940 D4 0.62814 -0.00114 0.00000 0.00612 0.00610 0.63424 D5 2.86948 -0.00029 0.00000 -0.00614 -0.00616 2.86331 D6 0.31835 -0.00055 0.00000 -0.00499 -0.00499 0.31336 D7 -0.62920 0.00003 0.00000 -0.00638 -0.00640 -0.63560 D8 3.10287 -0.00022 0.00000 -0.00523 -0.00523 3.09764 D9 0.31790 -0.00009 0.00000 -0.00663 -0.00663 0.31126 D10 3.10307 0.00002 0.00000 -0.00753 -0.00753 3.09554 D11 2.86838 0.00023 0.00000 -0.00296 -0.00295 2.86544 D12 -0.62963 0.00034 0.00000 -0.00386 -0.00384 -0.63347 D13 -3.10338 0.00026 0.00000 0.00431 0.00431 -3.09907 D14 0.62700 -0.00032 0.00000 0.00214 0.00215 0.62915 D15 -0.31816 0.00035 0.00000 0.00332 0.00332 -0.31484 D16 -2.87096 -0.00023 0.00000 0.00115 0.00115 -2.86981 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.032423 0.001800 NO RMS Displacement 0.012079 0.001200 NO Predicted change in Energy=-4.529041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075797 0.016190 -0.070249 2 1 0 0.064964 -0.249982 0.972127 3 6 0 1.298384 0.027321 -0.730894 4 1 0 2.203451 0.064262 -0.149768 5 1 0 1.373642 0.527967 -1.677227 6 6 0 -1.110922 -0.081568 -0.786377 7 1 0 -1.187751 0.413827 -1.736592 8 1 0 -2.041995 -0.129329 -0.248871 9 1 0 -1.924618 -2.003338 -2.075217 10 6 0 -1.021814 -1.966689 -1.490744 11 1 0 -1.101819 -2.460006 -0.539895 12 6 0 0.203580 -1.961737 -2.146017 13 1 0 0.219510 -1.702924 -3.190228 14 6 0 1.388476 -1.859995 -1.427225 15 1 0 2.321412 -1.818650 -1.962004 16 1 0 1.461799 -2.342570 -0.470455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075877 0.000000 3 C 1.389710 2.120967 0.000000 4 H 2.129682 2.435267 1.076206 0.000000 5 H 2.128073 3.055637 1.073246 1.799094 0.000000 6 C 1.389496 2.122123 2.412404 3.378107 2.708912 7 H 2.128701 3.057302 2.709554 3.760380 2.564621 8 H 2.130288 2.438169 3.378612 4.251013 3.760161 9 H 3.478513 4.039678 4.039620 5.002328 4.176652 10 C 2.674764 3.192789 3.152264 4.040459 3.463566 11 H 2.781886 2.920924 3.461828 4.177192 4.043441 12 C 2.870076 3.559795 2.675355 3.476948 2.790598 13 H 3.565147 4.411363 3.194690 4.037742 2.932246 14 C 2.661688 3.178163 2.013692 2.449254 2.401059 15 H 3.462392 4.020124 2.443323 2.616003 2.546759 16 H 2.764944 2.900193 2.389753 2.538844 3.115133 6 7 8 9 10 6 C 0.000000 7 H 1.074349 0.000000 8 H 1.076146 1.799462 0.000000 9 H 2.452837 2.549573 2.619394 0.000000 10 C 2.014387 2.398923 2.441087 1.076108 0.000000 11 H 2.391193 3.114223 2.529957 1.800767 1.074187 12 C 2.666753 2.783295 3.464028 2.129782 1.389603 13 H 3.190195 2.928152 4.030160 2.435321 2.121015 14 C 3.133765 3.450061 4.018937 3.378911 2.413486 15 H 4.022495 4.165211 4.982765 4.251552 3.379520 16 H 3.439597 4.027523 4.150194 3.762734 2.711200 11 12 13 14 15 11 H 0.000000 12 C 2.128842 0.000000 13 H 3.056690 1.075925 0.000000 14 C 2.710893 1.389602 2.121163 0.000000 15 H 3.761946 2.130621 2.437194 1.076134 0.000000 16 H 2.567245 2.129708 3.057710 1.074087 1.799484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398192 0.149621 -0.280568 2 1 0 -1.778699 0.189541 -1.286119 3 6 0 -1.101906 -1.096406 0.258807 4 1 0 -1.520468 -1.975042 -0.200566 5 1 0 -0.971889 -1.186025 1.320372 6 6 0 -0.835424 1.301232 0.255887 7 1 0 -0.689693 1.363022 1.318512 8 1 0 -1.048731 2.249713 -0.205607 9 1 0 1.522926 1.973818 0.208749 10 6 0 1.102817 1.097560 -0.253516 11 1 0 0.964510 1.192435 -1.314528 12 6 0 1.400894 -0.151340 0.277893 13 1 0 1.788155 -0.196759 1.280680 14 6 0 0.833455 -1.300843 -0.258436 15 1 0 1.050321 -2.251369 0.197123 16 1 0 0.673704 -1.358283 -1.319023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5857922 4.0557231 2.4797653 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 231.9429729455 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) = -231.619242652 A.U. after 12 cycles Convg = 0.8492D-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 -0.000336065 0.001200791 0.000084304 2 1 -0.000126876 -0.000127828 -0.000088136 3 6 -0.000493508 -0.000520342 0.002087803 4 1 -0.000091299 0.000070922 0.000089793 5 1 -0.000279910 -0.000506566 -0.001251101 6 6 -0.001162808 0.000251209 0.001505082 7 1 0.000470409 -0.000709369 -0.000429374 8 1 0.000131374 0.000657777 0.000354351 9 1 0.000044339 -0.000088603 -0.000019511 10 6 0.000755483 0.000393811 -0.000880334 11 1 0.000216420 0.000253140 0.000237990 12 6 0.000255810 -0.000690319 -0.000369739 13 1 0.000035480 0.000026759 0.000087807 14 6 0.001160108 0.000400364 -0.001236456 15 1 -0.000149162 -0.000606499 -0.000353955 16 1 -0.000429797 -0.000005246 0.000181476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087803 RMS 0.000640586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003110355 RMS 0.000943429 Search for a saddle point. Step number 11 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 Eigenvalues --- -0.07903 -0.02831 0.01374 0.01626 0.01864 Eigenvalues --- 0.02113 0.02271 0.02474 0.02554 0.02768 Eigenvalues --- 0.03145 0.04129 0.04703 0.04986 0.05634 Eigenvalues --- 0.08460 0.10525 0.11562 0.11895 0.12409 Eigenvalues --- 0.12524 0.12781 0.14938 0.15408 0.16821 Eigenvalues --- 0.19830 0.21977 0.27251 0.34448 0.37599 Eigenvalues --- 0.37928 0.38423 0.39029 0.39222 0.39385 Eigenvalues --- 0.40204 0.40376 0.40389 0.42130 0.47772 Eigenvalues --- 0.50936 0.554791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00154 -0.16138 0.14183 -0.07659 -0.01667 R6 R7 R8 R9 R10 1 0.00504 0.45622 -0.04457 0.23819 0.04584 R11 R12 R13 R14 R15 1 -0.04054 -0.00070 -0.00320 -0.22399 -0.45594 R16 R17 R18 R19 R20 1 0.02768 0.09957 -0.09564 0.01123 -0.00482 R21 R22 R23 R24 R25 1 0.16562 0.00257 -0.14528 0.00278 0.00449 A1 A2 A3 A4 A5 1 0.04481 -0.00122 -0.06436 0.12221 0.03501 A6 A7 A8 A9 A10 1 0.02660 -0.01720 -0.02271 -0.03606 -0.02783 A11 A12 A13 A14 A15 1 -0.10218 -0.04283 -0.05146 0.07256 -0.00380 A16 A17 A18 D1 D2 1 0.02218 0.04446 0.01991 0.15464 -0.18751 D3 D4 D5 D6 D7 1 0.21899 -0.12316 -0.08628 0.06370 -0.14153 D8 D9 D10 D11 D12 1 0.00846 0.18527 0.23776 -0.14016 -0.08767 D13 D14 D15 D16 1 0.05437 -0.11130 0.09735 -0.06833 RFO step: Lambda0=2.689783533D-07 Lambda=-2.83291540D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.007 Iteration 1 RMS(Cart)= 0.04032218 RMS(Int)= 0.00091431 Iteration 2 RMS(Cart)= 0.00091430 RMS(Int)= 0.00011370 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00011370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00005 0.00000 0.00052 0.00052 2.03363 R2 2.62617 0.00000 0.00000 -0.00288 -0.00286 2.62331 R3 2.62577 -0.00007 0.00000 0.00292 0.00302 2.62879 R4 5.25700 -0.00151 0.00000 0.00485 0.00470 5.26171 R5 2.03373 -0.00051 0.00000 -0.00296 -0.00297 2.03076 R6 2.02814 0.00225 0.00000 0.01915 0.01923 2.04737 R7 3.80533 0.00311 0.00000 0.04037 0.04033 3.84566 R8 4.51598 -0.00082 0.00000 -0.02576 -0.02552 4.49046 R9 4.62842 0.00081 0.00000 -0.02561 -0.02559 4.60283 R10 5.27347 -0.00190 0.00000 0.18155 0.18151 5.45498 R11 4.53734 -0.00151 0.00000 0.09874 0.09862 4.63597 R12 2.03023 0.00064 0.00000 0.00624 0.00617 2.03639 R13 2.03362 0.00003 0.00000 0.00023 0.00023 2.03385 R14 4.63519 -0.00010 0.00000 -0.01948 -0.01935 4.61584 R15 3.80664 0.00262 0.00000 0.02401 0.02400 3.83063 R16 4.51870 0.00047 0.00000 0.02038 0.02026 4.53896 R17 4.53331 -0.00180 0.00000 0.05896 0.05913 4.59244 R18 5.25967 0.00124 0.00000 0.11543 0.11532 5.37499 R19 2.03355 0.00004 0.00000 0.00030 0.00022 2.03377 R20 2.02992 0.00026 0.00000 0.00346 0.00357 2.03349 R21 2.62597 -0.00027 0.00000 0.00320 0.00324 2.62921 R22 2.03320 -0.00008 0.00000 -0.00015 -0.00015 2.03306 R23 2.62597 0.00091 0.00000 0.00332 0.00331 2.62928 R24 2.03360 0.00002 0.00000 0.00023 0.00023 2.03383 R25 2.02973 0.00058 0.00000 0.00229 0.00216 2.03189 A1 2.06170 0.00063 0.00000 -0.00127 -0.00137 2.06033 A2 2.06387 -0.00029 0.00000 -0.01116 -0.01126 2.05260 A3 2.10240 -0.00056 0.00000 0.00532 0.00531 2.10770 A4 2.07536 0.00002 0.00000 -0.00432 -0.00444 2.07092 A5 2.07670 -0.00041 0.00000 0.00079 0.00060 2.07729 A6 1.98356 -0.00019 0.00000 -0.01340 -0.01356 1.96999 A7 2.07656 -0.00100 0.00000 -0.00997 -0.01008 2.06648 A8 2.07674 -0.00014 0.00000 -0.00968 -0.00992 2.06682 A9 1.98270 0.00081 0.00000 0.00100 0.00071 1.98341 A10 1.98520 -0.00025 0.00000 -0.00579 -0.00584 1.97936 A11 2.07581 -0.00035 0.00000 -0.00332 -0.00328 2.07253 A12 2.07685 0.00030 0.00000 0.00376 0.00369 2.08054 A13 2.06187 -0.00003 0.00000 -0.00203 -0.00200 2.05986 A14 2.10397 0.00020 0.00000 0.00261 0.00257 2.10654 A15 2.06211 -0.00022 0.00000 -0.00407 -0.00413 2.05797 A16 2.07714 -0.00042 0.00000 -0.00606 -0.00616 2.07098 A17 2.07839 -0.00078 0.00000 -0.01058 -0.01055 2.06785 A18 1.98313 0.00050 0.00000 0.00535 0.00524 1.98837 D1 -0.31469 0.00016 0.00000 0.03104 0.03105 -0.28364 D2 -2.86423 0.00127 0.00000 0.06616 0.06619 -2.79804 D3 -3.09940 0.00091 0.00000 0.05546 0.05556 -3.04384 D4 0.63424 0.00202 0.00000 0.09059 0.09070 0.72494 D5 2.86331 0.00070 0.00000 -0.01430 -0.01421 2.84910 D6 0.31336 0.00104 0.00000 0.01926 0.01918 0.33254 D7 -0.63560 0.00013 0.00000 -0.03677 -0.03665 -0.67225 D8 3.09764 0.00047 0.00000 -0.00321 -0.00327 3.09437 D9 0.31126 0.00019 0.00000 -0.02266 -0.02273 0.28853 D10 3.09554 0.00000 0.00000 -0.03439 -0.03453 3.06100 D11 2.86544 -0.00043 0.00000 -0.03435 -0.03450 2.83093 D12 -0.63347 -0.00062 0.00000 -0.04608 -0.04631 -0.67978 D13 -3.09907 -0.00056 0.00000 0.01044 0.01049 -3.08858 D14 0.62915 0.00057 0.00000 0.02945 0.02927 0.65842 D15 -0.31484 -0.00071 0.00000 -0.00088 -0.00088 -0.31572 D16 -2.86981 0.00042 0.00000 0.01813 0.01790 -2.85191 Item Value Threshold Converged? Maximum Force 0.003110 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.132640 0.001800 NO RMS Displacement 0.040299 0.001200 NO Predicted change in Energy=-1.480524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058960 0.036037 -0.066956 2 1 0 0.034218 -0.231100 0.975218 3 6 0 1.287020 0.026933 -0.714161 4 1 0 2.182527 0.018719 -0.120158 5 1 0 1.398918 0.583399 -1.636996 6 6 0 -1.126046 -0.069858 -0.787855 7 1 0 -1.197218 0.439626 -1.734750 8 1 0 -2.054700 -0.103283 -0.244864 9 1 0 -1.916628 -1.999749 -2.059386 10 6 0 -1.007886 -1.970147 -1.483565 11 1 0 -1.091346 -2.457394 -0.527760 12 6 0 0.210637 -1.995905 -2.154615 13 1 0 0.212825 -1.773114 -3.207139 14 6 0 1.407890 -1.863315 -1.458286 15 1 0 2.328683 -1.838122 -2.014916 16 1 0 1.494241 -2.329951 -0.493445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076151 0.000000 3 C 1.388196 2.118984 0.000000 4 H 2.124304 2.424353 1.074635 0.000000 5 H 2.135443 3.057691 1.083421 1.798250 0.000000 6 C 1.391096 2.116752 2.416131 3.376436 2.742850 7 H 2.126594 3.051267 2.717233 3.769183 2.601951 8 H 2.125704 2.422502 3.377023 4.240816 3.786428 9 H 3.466577 4.017803 4.022491 4.963657 4.224206 10 C 2.677633 3.186829 3.137978 3.999150 3.512384 11 H 2.784376 2.912426 3.444307 4.124988 4.083901 12 C 2.917210 3.597432 2.706545 3.476504 2.886651 13 H 3.627320 4.461145 3.257146 4.076744 3.070068 14 C 2.713475 3.236208 2.035035 2.435713 2.453249 15 H 3.529682 4.097314 2.501090 2.656939 2.621269 16 H 2.799969 2.948528 2.376249 2.475749 3.131199 6 7 8 9 10 6 C 0.000000 7 H 1.077613 0.000000 8 H 1.076269 1.802716 0.000000 9 H 2.442599 2.563882 2.628334 0.000000 10 C 2.027085 2.430215 2.472930 1.076224 0.000000 11 H 2.401912 3.140185 2.559281 1.799002 1.076076 12 C 2.713745 2.844320 3.515810 2.129398 1.391319 13 H 3.247551 3.008715 4.087184 2.429664 2.121241 14 C 3.175972 3.488059 4.069353 3.381177 2.418269 15 H 4.070330 4.206971 5.035553 4.248619 3.381191 16 H 3.472838 4.056519 4.197002 3.767656 2.714855 11 12 13 14 15 11 H 0.000000 12 C 2.134195 0.000000 13 H 3.057478 1.075847 0.000000 14 C 2.732213 1.391356 2.120095 0.000000 15 H 3.780440 2.128504 2.429501 1.076258 0.000000 16 H 2.588954 2.125727 3.052250 1.075232 1.803625 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414231 0.188950 -0.272710 2 1 0 1.794280 0.230536 -1.278660 3 6 0 0.808948 1.326404 0.243933 4 1 0 0.969544 2.266087 -0.252097 5 1 0 0.712201 1.428427 1.318192 6 6 0 1.144865 -1.066183 0.263227 7 1 0 1.031337 -1.153845 1.331252 8 1 0 1.600545 -1.927127 -0.194469 9 1 0 -0.974443 -2.278845 0.197798 10 6 0 -0.796283 -1.322083 -0.261686 11 1 0 -0.630689 -1.381841 -1.323263 12 6 0 -1.426626 -0.199095 0.264939 13 1 0 -1.843868 -0.270898 1.253979 14 6 0 -1.152050 1.069731 -0.235621 15 1 0 -1.620572 1.920242 0.228543 16 1 0 -0.996842 1.180920 -1.293766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880119 3.9601413 2.4363246 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 230.8151226923 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) = -231.618035453 A.U. after 14 cycles Convg = 0.2640D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130921 -0.006359159 -0.000459867 2 1 0.000395354 -0.000880029 -0.000020962 3 6 0.004482347 0.006801288 -0.004941658 4 1 0.000753356 0.001804412 0.001561701 5 1 -0.001929739 -0.007537703 0.002385404 6 6 0.002055548 0.003048477 -0.001458323 7 1 0.000114357 -0.003878313 0.000152622 8 1 -0.000344190 -0.001013789 -0.000696555 9 1 0.000219248 -0.001859636 -0.000527561 10 6 -0.003572305 0.000320829 0.000802904 11 1 0.000887406 0.001825437 -0.000469222 12 6 0.000644192 0.007535803 0.001663472 13 1 -0.000225945 0.000721519 0.000037295 14 6 -0.004324835 -0.002550964 0.001592726 15 1 0.000180940 0.001710107 0.000932845 16 1 0.000533346 0.000311721 -0.000554822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007537703 RMS 0.002706695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007923783 RMS 0.002563076 Search for a saddle point. Step number 12 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- -0.07880 0.00798 0.01381 0.01631 0.01982 Eigenvalues --- 0.02160 0.02271 0.02472 0.02581 0.02762 Eigenvalues --- 0.03139 0.04106 0.04688 0.04991 0.05654 Eigenvalues --- 0.08452 0.10415 0.11565 0.11883 0.12394 Eigenvalues --- 0.12478 0.12765 0.14940 0.15373 0.16790 Eigenvalues --- 0.19878 0.21852 0.28132 0.35202 0.37547 Eigenvalues --- 0.38004 0.38472 0.39065 0.39231 0.39388 Eigenvalues --- 0.40239 0.40378 0.40397 0.43553 0.47858 Eigenvalues --- 0.50943 0.558131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00156 -0.16022 0.14451 -0.08044 -0.01784 R6 R7 R8 R9 R10 1 0.00499 0.45779 -0.04739 0.24018 0.04384 R11 R12 R13 R14 R15 1 -0.03356 -0.00063 -0.00325 -0.22130 -0.45543 R16 R17 R18 R19 R20 1 0.03188 0.09973 -0.09583 0.00968 -0.00527 R21 R22 R23 R24 R25 1 0.16594 0.00253 -0.14436 0.00277 0.00539 A1 A2 A3 A4 A5 1 0.04276 -0.00370 -0.06196 0.12546 0.04122 A6 A7 A8 A9 A10 1 0.02843 -0.01841 -0.02571 -0.03868 -0.03048 A11 A12 A13 A14 A15 1 -0.10224 -0.04174 -0.05149 0.07281 -0.00426 A16 A17 A18 D1 D2 1 0.02273 0.04425 0.02174 0.15452 -0.18676 D3 D4 D5 D6 D7 1 0.22161 -0.11967 -0.08769 0.06447 -0.14459 D8 D9 D10 D11 D12 1 0.00756 0.18319 0.23300 -0.13985 -0.09005 D13 D14 D15 D16 1 0.05509 -0.10699 0.09512 -0.06696 RFO step: Lambda0=4.658833597D-10 Lambda=-2.32661521D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.03374365 RMS(Int)= 0.00079971 Iteration 2 RMS(Cart)= 0.00080211 RMS(Int)= 0.00010476 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00010476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03363 0.00019 0.00000 -0.00051 -0.00051 2.03312 R2 2.62331 0.00124 0.00000 0.00183 0.00186 2.62517 R3 2.62879 0.00085 0.00000 -0.00300 -0.00294 2.62585 R4 5.26171 0.00352 0.00000 -0.01448 -0.01455 5.24716 R5 2.03076 0.00110 0.00000 0.00214 0.00217 2.03294 R6 2.04737 -0.00689 0.00000 -0.01481 -0.01470 2.03267 R7 3.84566 -0.00792 0.00000 -0.02686 -0.02679 3.81887 R8 4.49046 0.00253 0.00000 0.02412 0.02435 4.51481 R9 4.60283 0.00068 0.00000 0.03159 0.03153 4.63436 R10 5.45498 0.00146 0.00000 -0.18603 -0.18601 5.26897 R11 4.63597 0.00048 0.00000 -0.10476 -0.10496 4.53100 R12 2.03639 -0.00125 0.00000 -0.00550 -0.00557 2.03082 R13 2.03385 -0.00002 0.00000 -0.00043 -0.00043 2.03342 R14 4.61584 0.00183 0.00000 0.01943 0.01955 4.63540 R15 3.83063 -0.00553 0.00000 -0.01236 -0.01246 3.81817 R16 4.53896 -0.00216 0.00000 -0.01784 -0.01797 4.52099 R17 4.59244 0.00124 0.00000 -0.06499 -0.06483 4.52761 R18 5.37499 -0.00463 0.00000 -0.11203 -0.11208 5.26290 R19 2.03377 -0.00090 0.00000 -0.00021 -0.00028 2.03349 R20 2.03349 -0.00116 0.00000 -0.00282 -0.00273 2.03076 R21 2.62921 -0.00010 0.00000 -0.00339 -0.00339 2.62582 R22 2.03306 0.00011 0.00000 0.00000 0.00000 2.03305 R23 2.62928 -0.00354 0.00000 -0.00297 -0.00301 2.62627 R24 2.03383 -0.00029 0.00000 -0.00043 -0.00043 2.03341 R25 2.03189 -0.00191 0.00000 -0.00154 -0.00166 2.03023 A1 2.06033 -0.00229 0.00000 0.00268 0.00260 2.06292 A2 2.05260 0.00016 0.00000 0.00913 0.00903 2.06163 A3 2.10770 0.00311 0.00000 -0.00467 -0.00468 2.10302 A4 2.07092 -0.00034 0.00000 0.00605 0.00589 2.07681 A5 2.07729 0.00146 0.00000 -0.00252 -0.00275 2.07454 A6 1.96999 0.00131 0.00000 0.01439 0.01425 1.98424 A7 2.06648 0.00299 0.00000 0.00633 0.00624 2.07272 A8 2.06682 0.00018 0.00000 0.00899 0.00880 2.07562 A9 1.98341 -0.00186 0.00000 0.00314 0.00292 1.98633 A10 1.97936 0.00146 0.00000 0.00626 0.00623 1.98559 A11 2.07253 0.00104 0.00000 0.00465 0.00469 2.07722 A12 2.08054 -0.00179 0.00000 -0.00514 -0.00521 2.07533 A13 2.05986 0.00045 0.00000 0.00298 0.00301 2.06288 A14 2.10654 -0.00164 0.00000 -0.00343 -0.00349 2.10305 A15 2.05797 0.00143 0.00000 0.00424 0.00420 2.06217 A16 2.07098 0.00140 0.00000 0.00492 0.00487 2.07585 A17 2.06785 0.00170 0.00000 0.00502 0.00509 2.07293 A18 1.98837 -0.00088 0.00000 -0.00128 -0.00134 1.98703 D1 -0.28364 -0.00004 0.00000 -0.02775 -0.02777 -0.31141 D2 -2.79804 -0.00461 0.00000 -0.06319 -0.06311 -2.86115 D3 -3.04384 -0.00290 0.00000 -0.05062 -0.05062 -3.09446 D4 0.72494 -0.00747 0.00000 -0.08606 -0.08595 0.63899 D5 2.84910 -0.00094 0.00000 0.01808 0.01818 2.86729 D6 0.33254 -0.00248 0.00000 -0.01393 -0.01400 0.31854 D7 -0.67225 0.00139 0.00000 0.03951 0.03966 -0.63259 D8 3.09437 -0.00015 0.00000 0.00750 0.00747 3.10184 D9 0.28853 0.00022 0.00000 0.02278 0.02271 0.31124 D10 3.06100 0.00125 0.00000 0.03514 0.03502 3.09603 D11 2.83093 0.00198 0.00000 0.03524 0.03512 2.86605 D12 -0.67978 0.00301 0.00000 0.04760 0.04744 -0.63234 D13 -3.08858 0.00125 0.00000 -0.01306 -0.01303 -3.10161 D14 0.65842 -0.00232 0.00000 -0.02773 -0.02790 0.63052 D15 -0.31572 0.00208 0.00000 -0.00096 -0.00096 -0.31668 D16 -2.85191 -0.00149 0.00000 -0.01564 -0.01583 -2.86774 Item Value Threshold Converged? Maximum Force 0.007924 0.000450 NO RMS Force 0.002563 0.000300 NO Maximum Displacement 0.118788 0.001800 NO RMS Displacement 0.033755 0.001200 NO Predicted change in Energy=-1.263356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069008 0.022464 -0.065179 2 1 0 0.053392 -0.236931 0.978849 3 6 0 1.292674 0.024483 -0.722792 4 1 0 2.197099 0.058288 -0.141255 5 1 0 1.370799 0.523018 -1.672722 6 6 0 -1.116859 -0.076946 -0.782575 7 1 0 -1.185637 0.410464 -1.737879 8 1 0 -2.048544 -0.113421 -0.245455 9 1 0 -1.921086 -2.004084 -2.069548 10 6 0 -1.014739 -1.966526 -1.490700 11 1 0 -1.089211 -2.456576 -0.537213 12 6 0 0.207534 -1.965279 -2.151626 13 1 0 0.219996 -1.710254 -3.196735 14 6 0 1.395374 -1.862992 -1.437472 15 1 0 2.325735 -1.826973 -1.976893 16 1 0 1.466562 -2.345958 -0.480440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075883 0.000000 3 C 1.389179 2.121259 0.000000 4 H 2.129751 2.436651 1.075784 0.000000 5 H 2.128240 3.056781 1.075642 1.801148 0.000000 6 C 1.389539 2.120777 2.412407 3.378149 2.709383 7 H 2.126641 3.055311 2.705810 3.757145 2.559742 8 H 2.129552 2.435633 3.377959 4.250391 3.759528 9 H 3.476329 4.039074 4.032009 4.993109 4.168959 10 C 2.676322 3.198605 3.142922 4.029488 3.452789 11 H 2.776675 2.920754 3.444339 4.157061 4.027283 12 C 2.885060 3.579221 2.679226 3.477756 2.788217 13 H 3.582143 4.431020 3.206298 4.046311 2.938446 14 C 2.682792 3.206804 2.020860 2.452398 2.397704 15 H 3.488249 4.053170 2.463306 2.634449 2.554775 16 H 2.781190 2.928236 2.389134 2.535573 3.108332 6 7 8 9 10 6 C 0.000000 7 H 1.074665 0.000000 8 H 1.076042 1.801775 0.000000 9 H 2.452946 2.545767 2.630241 0.000000 10 C 2.020491 2.395910 2.460363 1.076077 0.000000 11 H 2.392406 3.109793 2.548689 1.801338 1.074631 12 C 2.682186 2.785008 3.486081 2.130556 1.389524 13 H 3.206718 2.932833 4.050457 2.437441 2.121509 14 C 3.151216 3.452602 4.042582 3.379103 2.412923 15 H 4.042331 4.170489 5.006841 4.251523 3.378554 16 H 3.451632 4.026558 4.170780 3.757433 2.705817 11 12 13 14 15 11 H 0.000000 12 C 2.128204 0.000000 13 H 3.056808 1.075846 0.000000 14 C 2.708500 1.389763 2.121284 0.000000 15 H 3.759114 2.129891 2.436344 1.076032 0.000000 16 H 2.558796 2.126718 3.055536 1.074352 1.801915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414066 0.057807 -0.276343 2 1 0 1.806438 0.072819 -1.278013 3 6 0 0.925266 1.244640 0.254995 4 1 0 1.205431 2.176099 -0.204574 5 1 0 0.775648 1.314926 1.317859 6 6 0 1.027972 -1.165579 0.257583 7 1 0 0.879605 -1.242704 1.319159 8 1 0 1.392751 -2.070156 -0.196888 9 1 0 -1.205554 -2.177841 0.197303 10 6 0 -0.924065 -1.244307 -0.257913 11 1 0 -0.765838 -1.310127 -1.318792 12 6 0 -1.415275 -0.059081 0.275689 13 1 0 -1.811531 -0.077625 1.275730 14 6 0 -1.028891 1.166334 -0.253939 15 1 0 -1.395246 2.069445 0.202153 16 1 0 -0.876140 1.246286 -1.314367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916170 4.0249361 2.4674573 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 231.6540992895 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) = -231.619293934 A.U. after 14 cycles Convg = 0.2565D-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 0.000012056 -0.001082519 -0.000072795 2 1 0.000075660 -0.000137302 -0.000006217 3 6 0.000833417 0.000994153 -0.001056718 4 1 0.000084236 0.000328725 0.000252247 5 1 -0.000201237 -0.000950624 0.000567929 6 6 0.000477049 0.000695289 -0.000220972 7 1 -0.000072021 -0.000507460 0.000014704 8 1 -0.000056642 -0.000244630 -0.000144163 9 1 0.000119146 -0.000368209 -0.000109792 10 6 -0.000654846 -0.000071766 0.000219640 11 1 0.000106687 0.000240295 -0.000193640 12 6 -0.000007463 0.001081329 0.000327070 13 1 -0.000060796 0.000111013 0.000012422 14 6 -0.000849719 -0.000440986 0.000269741 15 1 0.000047459 0.000328093 0.000189589 16 1 0.000147013 0.000024599 -0.000049047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082519 RMS 0.000450843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001602749 RMS 0.000488928 Search for a saddle point. Step number 13 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 Eigenvalues --- -0.07896 0.01156 0.01380 0.01632 0.01838 Eigenvalues --- 0.02112 0.02278 0.02481 0.02588 0.02753 Eigenvalues --- 0.03130 0.04102 0.04703 0.05007 0.05695 Eigenvalues --- 0.08490 0.10496 0.11575 0.11890 0.12408 Eigenvalues --- 0.12529 0.12754 0.15006 0.15411 0.16937 Eigenvalues --- 0.19913 0.22015 0.29475 0.36406 0.37767 Eigenvalues --- 0.38016 0.38476 0.39125 0.39233 0.39394 Eigenvalues --- 0.40250 0.40381 0.40399 0.46818 0.48844 Eigenvalues --- 0.51018 0.579531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00138 0.16016 -0.14273 0.06588 0.01627 R6 R7 R8 R9 R10 1 -0.00409 -0.45648 0.04284 -0.24334 -0.05514 R11 R12 R13 R14 R15 1 0.03700 0.00063 0.00306 0.21609 0.45695 R16 R17 R18 R19 R20 1 -0.03041 -0.10087 0.08742 -0.01047 0.00504 R21 R22 R23 R24 R25 1 -0.16585 -0.00256 0.14575 -0.00276 -0.00425 A1 A2 A3 A4 A5 1 -0.04236 0.00300 0.06073 -0.11939 -0.03682 A6 A7 A8 A9 A10 1 -0.02637 0.01482 0.02428 0.03808 0.02873 A11 A12 A13 A14 A15 1 0.10390 0.04374 0.05218 -0.07215 0.00378 A16 A17 A18 D1 D2 1 -0.02256 -0.04552 -0.01916 -0.15255 0.18707 D3 D4 D5 D6 D7 1 -0.21900 0.12063 0.08683 -0.06492 0.14412 D8 D9 D10 D11 D12 1 -0.00764 -0.18857 -0.23772 0.14392 0.09476 D13 D14 D15 D16 1 -0.05587 0.10849 -0.09533 0.06903 RFO step: Lambda0=5.636131703D-08 Lambda=-5.91369935D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518719 RMS(Int)= 0.00001664 Iteration 2 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00003 0.00000 -0.00005 -0.00005 2.03307 R2 2.62517 0.00025 0.00000 0.00035 0.00035 2.62552 R3 2.62585 0.00013 0.00000 -0.00016 -0.00016 2.62569 R4 5.24716 0.00073 0.00000 -0.00020 -0.00020 5.24695 R5 2.03294 0.00017 0.00000 0.00042 0.00042 2.03336 R6 2.03267 -0.00125 0.00000 -0.00279 -0.00278 2.02989 R7 3.81887 -0.00160 0.00000 -0.00255 -0.00255 3.81632 R8 4.51481 0.00049 0.00000 0.00442 0.00443 4.51923 R9 4.63436 0.00008 0.00000 0.00848 0.00848 4.64284 R10 5.26897 0.00052 0.00000 -0.02222 -0.02221 5.24675 R11 4.53100 0.00026 0.00000 -0.01221 -0.01221 4.51879 R12 2.03082 -0.00022 0.00000 -0.00074 -0.00075 2.03008 R13 2.03342 -0.00001 0.00000 -0.00003 -0.00003 2.03339 R14 4.63540 0.00040 0.00000 0.00824 0.00824 4.64363 R15 3.81817 -0.00103 0.00000 -0.00120 -0.00120 3.81697 R16 4.52099 -0.00037 0.00000 -0.00048 -0.00049 4.52051 R17 4.52761 0.00039 0.00000 -0.00854 -0.00854 4.51908 R18 5.26290 -0.00081 0.00000 -0.01602 -0.01602 5.24688 R19 2.03349 -0.00026 0.00000 -0.00028 -0.00028 2.03321 R20 2.03076 -0.00030 0.00000 -0.00082 -0.00082 2.02994 R21 2.62582 -0.00008 0.00000 -0.00028 -0.00028 2.62554 R22 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R23 2.62627 -0.00066 0.00000 -0.00090 -0.00090 2.62537 R24 2.03341 -0.00004 0.00000 -0.00003 -0.00003 2.03338 R25 2.03023 -0.00031 0.00000 -0.00018 -0.00019 2.03005 A1 2.06292 -0.00045 0.00000 -0.00020 -0.00020 2.06272 A2 2.06163 0.00001 0.00000 0.00100 0.00099 2.06262 A3 2.10302 0.00060 0.00000 0.00051 0.00050 2.10352 A4 2.07681 -0.00009 0.00000 -0.00014 -0.00015 2.07666 A5 2.07454 0.00022 0.00000 0.00004 0.00003 2.07457 A6 1.98424 0.00026 0.00000 0.00245 0.00244 1.98669 A7 2.07272 0.00063 0.00000 0.00285 0.00284 2.07556 A8 2.07562 0.00001 0.00000 0.00121 0.00120 2.07682 A9 1.98633 -0.00039 0.00000 -0.00014 -0.00015 1.98619 A10 1.98559 0.00028 0.00000 0.00106 0.00106 1.98665 A11 2.07722 0.00013 0.00000 -0.00076 -0.00076 2.07647 A12 2.07533 -0.00031 0.00000 -0.00090 -0.00090 2.07443 A13 2.06288 0.00005 0.00000 -0.00014 -0.00014 2.06274 A14 2.10305 -0.00026 0.00000 0.00016 0.00016 2.10321 A15 2.06217 0.00025 0.00000 0.00064 0.00064 2.06281 A16 2.07585 0.00025 0.00000 0.00106 0.00106 2.07691 A17 2.07293 0.00036 0.00000 0.00191 0.00191 2.07484 A18 1.98703 -0.00020 0.00000 -0.00071 -0.00072 1.98631 D1 -0.31141 -0.00004 0.00000 -0.00430 -0.00431 -0.31572 D2 -2.86115 -0.00083 0.00000 -0.00935 -0.00935 -2.87050 D3 -3.09446 -0.00055 0.00000 -0.00854 -0.00854 -3.10300 D4 0.63899 -0.00134 0.00000 -0.01358 -0.01358 0.62541 D5 2.86729 -0.00018 0.00000 0.00360 0.00360 2.87089 D6 0.31854 -0.00051 0.00000 -0.00344 -0.00344 0.31509 D7 -0.63259 0.00024 0.00000 0.00759 0.00759 -0.62500 D8 3.10184 -0.00009 0.00000 0.00055 0.00055 3.10239 D9 0.31124 0.00004 0.00000 0.00526 0.00526 0.31649 D10 3.09603 0.00021 0.00000 0.00744 0.00744 3.10347 D11 2.86605 0.00032 0.00000 0.00452 0.00451 2.87057 D12 -0.63234 0.00049 0.00000 0.00670 0.00670 -0.62564 D13 -3.10161 0.00026 0.00000 -0.00093 -0.00093 -3.10254 D14 0.63052 -0.00042 0.00000 -0.00479 -0.00479 0.62572 D15 -0.31668 0.00039 0.00000 0.00110 0.00110 -0.31558 D16 -2.86774 -0.00029 0.00000 -0.00276 -0.00276 -2.87050 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.017591 0.001800 NO RMS Displacement 0.005190 0.001200 NO Predicted change in Energy=-2.959269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071600 0.019968 -0.065963 2 1 0 0.057464 -0.239493 0.978042 3 6 0 1.295039 0.025093 -0.724374 4 1 0 2.199728 0.065245 -0.143238 5 1 0 1.369118 0.515647 -1.677112 6 6 0 -1.114929 -0.077356 -0.782386 7 1 0 -1.185415 0.406464 -1.738946 8 1 0 -2.046669 -0.115844 -0.245537 9 1 0 -1.921768 -2.006927 -2.072393 10 6 0 -1.017065 -1.966123 -1.491470 11 1 0 -1.090582 -2.456945 -0.538792 12 6 0 0.206140 -1.960697 -2.150337 13 1 0 0.219883 -1.700945 -3.194270 14 6 0 1.392543 -1.863095 -1.434067 15 1 0 2.324294 -1.824482 -1.970874 16 1 0 1.462715 -2.347733 -0.477917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389365 2.121277 0.000000 4 H 2.130012 2.437095 1.076008 0.000000 5 H 2.127217 3.056226 1.074170 1.801539 0.000000 6 C 1.389455 2.121297 2.412842 3.378727 2.706045 7 H 2.127990 3.056801 2.706927 3.757913 2.557613 8 H 2.130200 2.437172 3.378781 4.251487 3.757099 9 H 3.479595 4.043060 4.036596 5.000226 4.165280 10 C 2.676157 3.199117 3.146300 4.036328 3.447827 11 H 2.776568 2.921624 3.447628 4.164618 4.022710 12 C 2.878498 3.573710 2.676273 3.479552 2.776462 13 H 3.573491 4.423846 3.199306 4.043268 2.921608 14 C 2.676290 3.199498 2.019511 2.456885 2.391241 15 H 3.479269 4.043119 2.456432 2.631889 2.544574 16 H 2.776853 2.922194 2.391476 2.545125 3.105764 6 7 8 9 10 6 C 0.000000 7 H 1.074270 0.000000 8 H 1.076024 1.801343 0.000000 9 H 2.457306 2.545164 2.632337 0.000000 10 C 2.019856 2.391392 2.456820 1.075930 0.000000 11 H 2.392149 3.106199 2.545752 1.801476 1.074200 12 C 2.676469 2.776530 3.479496 2.129837 1.389376 13 H 3.199211 2.921302 4.042875 2.436987 2.121294 14 C 3.146581 3.448147 4.036542 3.378284 2.412493 15 H 4.036485 4.165209 5.000155 4.251192 3.378545 16 H 3.448415 4.023479 4.165465 3.756757 2.705960 11 12 13 14 15 11 H 0.000000 12 C 2.127164 0.000000 13 H 3.056210 1.075852 0.000000 14 C 2.705565 1.389288 2.121259 0.000000 15 H 3.756627 2.130103 2.437315 1.076017 0.000000 16 H 2.556356 2.127385 3.056393 1.074254 1.801397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412257 0.000945 0.277363 2 1 0 -1.804634 0.001061 1.279114 3 6 0 -0.975763 1.207059 -0.256580 4 1 0 -1.299568 2.126528 0.198963 5 1 0 -0.821441 1.279013 -1.317169 6 6 0 -0.977616 -1.205782 -0.256943 7 1 0 -0.822729 -1.278600 -1.317492 8 1 0 -1.302321 -2.124958 0.198591 9 1 0 1.299971 -2.126364 -0.197984 10 6 0 0.975758 -1.206858 0.257009 11 1 0 0.821718 -1.278263 1.317706 12 6 0 1.412260 -0.000976 -0.277482 13 1 0 1.804339 -0.001470 -1.279345 14 6 0 0.977474 1.205634 0.256537 15 1 0 1.302054 2.124827 -0.199034 16 1 0 0.823475 1.278092 1.317223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900213 4.0355874 2.4720261 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 231.7702677328 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) = -231.619322069 A.U. after 13 cycles Convg = 0.8750D-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 -0.000114240 0.000082171 -0.000062044 2 1 -0.000007058 -0.000005942 -0.000006796 3 6 -0.000128146 0.000042480 0.000041686 4 1 0.000012380 -0.000019358 -0.000034735 5 1 0.000027240 0.000049942 -0.000032387 6 6 0.000094386 -0.000047390 0.000058389 7 1 0.000077373 0.000046443 0.000053095 8 1 0.000017836 0.000000076 0.000002231 9 1 -0.000081715 0.000047709 0.000020401 10 6 0.000170092 -0.000131334 -0.000098635 11 1 -0.000032823 0.000008570 0.000039702 12 6 -0.000062721 -0.000012277 -0.000000038 13 1 0.000003821 0.000001351 -0.000000682 14 6 0.000048969 -0.000045118 0.000027543 15 1 -0.000008326 -0.000002598 0.000003581 16 1 -0.000017067 -0.000014725 -0.000011312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170092 RMS 0.000056576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197905 RMS 0.000047568 Search for a saddle point. Step number 14 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 Eigenvalues --- -0.08132 0.01099 0.01412 0.01496 0.01672 Eigenvalues --- 0.02139 0.02289 0.02468 0.02598 0.02824 Eigenvalues --- 0.03212 0.04107 0.04710 0.05068 0.05746 Eigenvalues --- 0.08480 0.10546 0.11582 0.11928 0.12387 Eigenvalues --- 0.12501 0.12749 0.15025 0.15427 0.16950 Eigenvalues --- 0.19955 0.22012 0.29036 0.36458 0.37788 Eigenvalues --- 0.38004 0.38453 0.39091 0.39222 0.39392 Eigenvalues --- 0.40249 0.40378 0.40398 0.46902 0.48906 Eigenvalues --- 0.50876 0.577451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00082 0.15995 -0.14866 0.03788 0.01470 R6 R7 R8 R9 R10 1 -0.00180 -0.44288 0.04485 -0.23763 -0.03688 R11 R12 R13 R14 R15 1 0.05690 0.00004 0.00197 0.22698 0.46762 R16 R17 R18 R19 R20 1 -0.02987 -0.08731 0.06548 -0.01309 0.00282 R21 R22 R23 R24 R25 1 -0.17098 -0.00293 0.14566 -0.00287 -0.00378 A1 A2 A3 A4 A5 1 -0.03964 0.00501 0.05836 -0.11575 -0.03845 A6 A7 A8 A9 A10 1 -0.02272 0.01411 0.02824 0.04269 0.03288 A11 A12 A13 A14 A15 1 0.10618 0.04538 0.05276 -0.07173 0.00578 A16 A17 A18 D1 D2 1 -0.02032 -0.04043 -0.01846 -0.14428 0.18672 D3 D4 D5 D6 D7 1 -0.21940 0.11160 0.09673 -0.07325 0.16300 D8 D9 D10 D11 D12 1 -0.00698 -0.19221 -0.23184 0.15531 0.11568 D13 D14 D15 D16 1 -0.05228 0.09877 -0.08259 0.06847 RFO step: Lambda0=3.517952608D-08 Lambda=-1.23790408D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088497 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00003 -0.00003 2.03305 R2 2.62552 -0.00004 0.00000 -0.00019 -0.00019 2.62533 R3 2.62569 -0.00020 0.00000 -0.00053 -0.00053 2.62516 R4 5.24695 -0.00001 0.00000 0.00023 0.00023 5.24718 R5 2.03336 0.00001 0.00000 -0.00003 -0.00003 2.03333 R6 2.02989 0.00003 0.00000 0.00014 0.00014 2.03003 R7 3.81632 0.00008 0.00000 0.00193 0.00193 3.81825 R8 4.51923 0.00003 0.00000 0.00163 0.00163 4.52086 R9 4.64284 -0.00003 0.00000 0.00055 0.00055 4.64339 R10 5.24675 -0.00002 0.00000 -0.00038 -0.00038 5.24637 R11 4.51879 0.00005 0.00000 0.00122 0.00122 4.52001 R12 2.03008 -0.00005 0.00000 -0.00005 -0.00005 2.03003 R13 2.03339 -0.00001 0.00000 -0.00010 -0.00010 2.03329 R14 4.64363 0.00001 0.00000 -0.00085 -0.00085 4.64279 R15 3.81697 0.00007 0.00000 0.00074 0.00074 3.81772 R16 4.52051 -0.00003 0.00000 -0.00085 -0.00086 4.51965 R17 4.51908 0.00004 0.00000 0.00182 0.00182 4.52090 R18 5.24688 -0.00003 0.00000 -0.00032 -0.00032 5.24657 R19 2.03321 0.00005 0.00000 0.00016 0.00016 2.03337 R20 2.02994 0.00005 0.00000 0.00017 0.00017 2.03011 R21 2.62554 -0.00005 0.00000 -0.00028 -0.00028 2.62526 R22 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R23 2.62537 0.00002 0.00000 0.00009 0.00009 2.62546 R24 2.03338 -0.00001 0.00000 -0.00003 -0.00003 2.03335 R25 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 A1 2.06272 0.00005 0.00000 0.00022 0.00022 2.06294 A2 2.06262 0.00004 0.00000 0.00050 0.00050 2.06313 A3 2.10352 -0.00010 0.00000 -0.00091 -0.00092 2.10260 A4 2.07666 0.00002 0.00000 0.00066 0.00066 2.07732 A5 2.07457 0.00003 0.00000 0.00021 0.00021 2.07478 A6 1.98669 -0.00004 0.00000 -0.00020 -0.00020 1.98649 A7 2.07556 -0.00011 0.00000 -0.00159 -0.00159 2.07397 A8 2.07682 0.00002 0.00000 0.00045 0.00045 2.07726 A9 1.98619 0.00005 0.00000 0.00051 0.00051 1.98669 A10 1.98665 -0.00006 0.00000 -0.00012 -0.00012 1.98653 A11 2.07647 0.00008 0.00000 0.00097 0.00097 2.07744 A12 2.07443 0.00002 0.00000 0.00038 0.00038 2.07480 A13 2.06274 0.00003 0.00000 0.00021 0.00021 2.06295 A14 2.10321 -0.00006 0.00000 -0.00022 -0.00022 2.10299 A15 2.06281 0.00001 0.00000 0.00006 0.00006 2.06287 A16 2.07691 0.00001 0.00000 0.00021 0.00021 2.07712 A17 2.07484 -0.00002 0.00000 0.00000 0.00000 2.07484 A18 1.98631 0.00001 0.00000 0.00019 0.00019 1.98650 D1 -0.31572 -0.00001 0.00000 -0.00003 -0.00003 -0.31575 D2 -2.87050 -0.00001 0.00000 -0.00119 -0.00119 -2.87169 D3 -3.10300 0.00002 0.00000 0.00046 0.00046 -3.10254 D4 0.62541 0.00002 0.00000 -0.00070 -0.00070 0.62471 D5 2.87089 -0.00002 0.00000 -0.00001 -0.00001 2.87088 D6 0.31509 0.00003 0.00000 0.00099 0.00099 0.31609 D7 -0.62500 -0.00005 0.00000 -0.00055 -0.00055 -0.62555 D8 3.10239 0.00000 0.00000 0.00045 0.00045 3.10284 D9 0.31649 -0.00004 0.00000 -0.00110 -0.00110 0.31539 D10 3.10347 -0.00008 0.00000 -0.00094 -0.00094 3.10253 D11 2.87057 0.00001 0.00000 0.00110 0.00110 2.87166 D12 -0.62564 -0.00002 0.00000 0.00126 0.00126 -0.62438 D13 -3.10254 0.00001 0.00000 -0.00010 -0.00010 -3.10264 D14 0.62572 0.00001 0.00000 -0.00089 -0.00089 0.62483 D15 -0.31558 -0.00002 0.00000 0.00009 0.00009 -0.31549 D16 -2.87050 -0.00002 0.00000 -0.00070 -0.00070 -2.87120 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.003787 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-6.014036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071440 0.020094 -0.065410 2 1 0 0.057648 -0.239818 0.978472 3 6 0 1.294462 0.025786 -0.724385 4 1 0 2.199800 0.065883 -0.144289 5 1 0 1.367906 0.515816 -1.677526 6 6 0 -1.114503 -0.077767 -0.782186 7 1 0 -1.183411 0.407064 -1.738319 8 1 0 -2.046662 -0.116376 -0.246180 9 1 0 -1.922266 -2.006457 -2.072078 10 6 0 -1.016940 -1.966737 -1.491893 11 1 0 -1.090572 -2.456926 -0.538797 12 6 0 0.206164 -1.960905 -2.150625 13 1 0 0.220138 -1.700854 -3.194479 14 6 0 1.392406 -1.863510 -1.433970 15 1 0 2.324399 -1.824634 -1.970303 16 1 0 1.462088 -2.347883 -0.477665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.389266 2.121314 0.000000 4 H 2.130313 2.437798 1.075991 0.000000 5 H 2.127318 3.056482 1.074245 1.801473 0.000000 6 C 1.389174 2.121347 2.411882 3.378187 2.704871 7 H 2.126740 3.056082 2.704310 3.755457 2.554357 8 H 2.130179 2.437854 3.378165 4.251593 3.756021 9 H 3.479726 4.043134 4.036537 5.000240 4.164465 10 C 2.677110 3.199952 3.146712 4.036706 3.447466 11 H 2.776688 2.921658 3.447708 4.164943 4.022190 12 C 2.879345 3.574276 2.676844 3.479632 2.776259 13 H 3.574191 4.424313 3.199504 4.042781 2.920983 14 C 2.676914 3.199661 2.020530 2.457177 2.391884 15 H 3.479578 4.042905 2.457059 2.631332 2.545252 16 H 2.776899 2.921768 2.392336 2.545904 3.106334 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.075972 1.801575 0.000000 9 H 2.456858 2.546053 2.630929 0.000000 10 C 2.020250 2.392356 2.456820 1.076015 0.000000 11 H 2.391696 3.106431 2.545174 1.801551 1.074290 12 C 2.676377 2.776363 3.479142 2.130366 1.389225 13 H 3.199193 2.921245 4.042453 2.437842 2.121286 14 C 3.146155 3.447168 4.036151 3.378560 2.412252 15 H 4.035990 4.164016 4.999693 4.251774 3.378405 16 H 3.447460 4.022145 4.164678 3.756671 2.705460 11 12 13 14 15 11 H 0.000000 12 C 2.127334 0.000000 13 H 3.056509 1.075849 0.000000 14 C 2.705301 1.389335 2.121334 0.000000 15 H 3.756465 2.130259 2.437589 1.076000 0.000000 16 H 2.555719 2.127414 3.056495 1.074240 1.801482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412739 -0.003064 -0.277718 2 1 0 1.804632 -0.003849 -1.279643 3 6 0 0.979715 1.203914 0.256845 4 1 0 1.305343 2.123048 -0.198033 5 1 0 0.824992 1.275784 1.317457 6 6 0 0.974149 -1.207962 0.256757 7 1 0 0.820091 -1.278568 1.317550 8 1 0 1.295761 -2.128534 -0.198025 9 1 0 -1.305121 -2.123208 0.198424 10 6 0 -0.979747 -1.204100 -0.256745 11 1 0 -0.825172 -1.276165 -1.317410 12 6 0 -1.412522 0.002972 0.277701 13 1 0 -1.804294 0.003946 1.279682 14 6 0 -0.974394 1.208147 -0.256947 15 1 0 -1.295970 2.128556 0.198258 16 1 0 -0.819901 1.279549 -1.317619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914340 4.0335618 2.4718681 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 231.7658893319 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) = -231.619322245 A.U. after 13 cycles Convg = 0.2537D-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 0.000117321 -0.000086458 0.000000470 2 1 -0.000000428 0.000005063 0.000004445 3 6 0.000041619 -0.000004820 -0.000003112 4 1 -0.000006705 0.000003258 0.000009974 5 1 -0.000004977 0.000032454 0.000023865 6 6 -0.000104124 0.000098385 -0.000052033 7 1 -0.000067276 -0.000031348 -0.000017214 8 1 -0.000013923 0.000009086 0.000002892 9 1 0.000035372 -0.000015145 -0.000009435 10 6 -0.000052413 0.000065735 0.000101629 11 1 0.000007028 -0.000027824 -0.000057547 12 6 0.000103335 -0.000026327 0.000049838 13 1 -0.000002488 -0.000004018 0.000002875 14 6 -0.000032646 -0.000003309 -0.000045350 15 1 -0.000008845 -0.000007757 -0.000003403 16 1 -0.000010852 -0.000006974 -0.000007894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117321 RMS 0.000044411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000144866 RMS 0.000039474 Search for a saddle point. Step number 15 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 Eigenvalues --- -0.08260 0.00177 0.01284 0.01565 0.01664 Eigenvalues --- 0.02139 0.02273 0.02460 0.02534 0.02760 Eigenvalues --- 0.03240 0.04212 0.04744 0.05044 0.05836 Eigenvalues --- 0.09944 0.10959 0.11690 0.12182 0.12391 Eigenvalues --- 0.12519 0.13089 0.15224 0.15491 0.17145 Eigenvalues --- 0.19987 0.22912 0.29278 0.36485 0.37826 Eigenvalues --- 0.38012 0.38494 0.39192 0.39253 0.39405 Eigenvalues --- 0.40291 0.40378 0.40398 0.46976 0.48919 Eigenvalues --- 0.51361 0.578601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00079 -0.16079 0.14923 -0.04141 -0.01502 R6 R7 R8 R9 R10 1 0.00195 0.46531 -0.01814 0.25136 0.03561 R11 R12 R13 R14 R15 1 -0.03735 -0.00024 -0.00232 -0.22853 -0.44867 R16 R17 R18 R19 R20 1 0.03109 0.10616 -0.06526 0.01292 -0.00440 R21 R22 R23 R24 R25 1 0.16915 0.00294 -0.14750 0.00239 0.00369 A1 A2 A3 A4 A5 1 0.03890 -0.00438 -0.05808 0.11931 0.03837 A6 A7 A8 A9 A10 1 0.02386 -0.01875 -0.02628 -0.04017 -0.02952 A11 A12 A13 A14 A15 1 -0.10044 -0.03910 -0.05312 0.07461 -0.00615 A16 A17 A18 D1 D2 1 0.02152 0.03992 0.02096 0.14313 -0.19770 D3 D4 D5 D6 D7 1 0.21747 -0.12336 -0.08759 0.08139 -0.15334 D8 D9 D10 D11 D12 1 0.01564 0.18063 0.22696 -0.13941 -0.09308 D13 D14 D15 D16 1 0.04731 -0.11065 0.08432 -0.07364 RFO step: Lambda0=1.133642050D-08 Lambda=-9.06315327D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145616 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00003 0.00003 2.03308 R2 2.62533 0.00000 0.00000 -0.00012 -0.00012 2.62522 R3 2.62516 0.00014 0.00000 0.00031 0.00031 2.62547 R4 5.24718 -0.00001 0.00000 -0.00130 -0.00129 5.24588 R5 2.03333 0.00000 0.00000 0.00007 0.00007 2.03340 R6 2.03003 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R7 3.81825 -0.00004 0.00000 0.00488 0.00488 3.82313 R8 4.52086 0.00001 0.00000 0.00487 0.00487 4.52573 R9 4.64339 0.00000 0.00000 0.00399 0.00399 4.64738 R10 5.24637 0.00001 0.00000 0.00314 0.00314 5.24951 R11 4.52001 0.00001 0.00000 0.00605 0.00605 4.52606 R12 2.03003 0.00000 0.00000 -0.00013 -0.00013 2.02990 R13 2.03329 0.00001 0.00000 0.00003 0.00003 2.03333 R14 4.64279 -0.00003 0.00000 0.00172 0.00172 4.64450 R15 3.81772 -0.00002 0.00000 0.00494 0.00494 3.82266 R16 4.51965 0.00006 0.00000 0.00270 0.00270 4.52235 R17 4.52090 -0.00003 0.00000 0.00320 0.00320 4.52410 R18 5.24657 0.00007 0.00000 0.00216 0.00216 5.24873 R19 2.03337 0.00000 0.00000 -0.00019 -0.00019 2.03318 R20 2.03011 -0.00007 0.00000 -0.00041 -0.00041 2.02970 R21 2.62526 0.00002 0.00000 -0.00006 -0.00006 2.62520 R22 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R23 2.62546 -0.00008 0.00000 -0.00056 -0.00056 2.62490 R24 2.03335 -0.00001 0.00000 -0.00007 -0.00007 2.03327 R25 2.03002 -0.00001 0.00000 0.00002 0.00002 2.03004 A1 2.06294 -0.00004 0.00000 -0.00027 -0.00027 2.06267 A2 2.06313 -0.00005 0.00000 -0.00073 -0.00073 2.06240 A3 2.10260 0.00010 0.00000 0.00147 0.00147 2.10408 A4 2.07732 -0.00001 0.00000 -0.00011 -0.00011 2.07721 A5 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A6 1.98649 0.00001 0.00000 0.00041 0.00041 1.98690 A7 2.07397 0.00009 0.00000 0.00181 0.00181 2.07578 A8 2.07726 -0.00002 0.00000 -0.00032 -0.00032 2.07694 A9 1.98669 -0.00003 0.00000 -0.00022 -0.00022 1.98647 A10 1.98653 0.00002 0.00000 0.00061 0.00061 1.98713 A11 2.07744 -0.00006 0.00000 0.00025 0.00025 2.07769 A12 2.07480 0.00001 0.00000 0.00102 0.00102 2.07583 A13 2.06295 -0.00003 0.00000 -0.00031 -0.00032 2.06263 A14 2.10299 0.00006 0.00000 0.00098 0.00097 2.10397 A15 2.06287 -0.00002 0.00000 -0.00001 -0.00001 2.06286 A16 2.07712 -0.00001 0.00000 0.00020 0.00020 2.07732 A17 2.07484 -0.00001 0.00000 0.00010 0.00010 2.07494 A18 1.98650 0.00001 0.00000 0.00041 0.00041 1.98691 D1 -0.31575 0.00001 0.00000 0.00025 0.00025 -0.31550 D2 -2.87169 0.00003 0.00000 -0.00036 -0.00036 -2.87205 D3 -3.10254 -0.00002 0.00000 -0.00109 -0.00109 -3.10363 D4 0.62471 0.00001 0.00000 -0.00170 -0.00170 0.62301 D5 2.87088 0.00004 0.00000 0.00223 0.00223 2.87311 D6 0.31609 -0.00001 0.00000 -0.00002 -0.00002 0.31607 D7 -0.62555 0.00007 0.00000 0.00366 0.00366 -0.62189 D8 3.10284 0.00002 0.00000 0.00141 0.00141 3.10425 D9 0.31539 0.00003 0.00000 -0.00180 -0.00180 0.31359 D10 3.10253 0.00005 0.00000 0.00024 0.00024 3.10277 D11 2.87166 -0.00002 0.00000 0.00185 0.00185 2.87352 D12 -0.62438 0.00000 0.00000 0.00390 0.00390 -0.62048 D13 -3.10264 -0.00002 0.00000 -0.00094 -0.00094 -3.10358 D14 0.62483 -0.00001 0.00000 -0.00238 -0.00238 0.62246 D15 -0.31549 0.00000 0.00000 0.00105 0.00105 -0.31444 D16 -2.87120 0.00001 0.00000 -0.00039 -0.00039 -2.87159 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003964 0.001800 NO RMS Displacement 0.001456 0.001200 NO Predicted change in Energy=-4.465776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071349 0.019808 -0.066189 2 1 0 0.057243 -0.241272 0.977415 3 6 0 1.294776 0.026831 -0.724268 4 1 0 2.199657 0.066537 -0.143365 5 1 0 1.368512 0.517632 -1.676961 6 6 0 -1.115308 -0.076225 -0.782345 7 1 0 -1.185509 0.407195 -1.739023 8 1 0 -2.046987 -0.114456 -0.245441 9 1 0 -1.921900 -2.006783 -2.071907 10 6 0 -1.016643 -1.968053 -1.491732 11 1 0 -1.090639 -2.456730 -0.538134 12 6 0 0.206576 -1.960842 -2.150173 13 1 0 0.220196 -1.700432 -3.193947 14 6 0 1.393111 -1.865010 -1.434371 15 1 0 2.324825 -1.825961 -1.971097 16 1 0 1.462837 -2.349461 -0.478098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389205 2.121106 0.000000 4 H 2.130220 2.437383 1.076028 0.000000 5 H 2.127216 3.056317 1.074219 1.801723 0.000000 6 C 1.389336 2.121054 2.412984 3.379004 2.705987 7 H 2.127942 3.056792 2.706698 3.757862 2.557161 8 H 2.130142 2.437057 3.378848 4.251726 3.756916 9 H 3.478939 4.041336 4.037167 5.000516 4.165988 10 C 2.677217 3.198702 3.148209 4.037603 3.449914 11 H 2.776003 2.919380 3.448612 4.165185 4.023826 12 C 2.878238 3.572258 2.677355 3.479930 2.777923 13 H 3.572709 4.422212 3.199605 4.043080 2.922273 14 C 2.677969 3.199654 2.023112 2.459286 2.395086 15 H 3.480473 4.043129 2.459354 2.633973 2.548230 16 H 2.778371 2.922101 2.394913 2.547940 3.109082 6 7 8 9 10 6 C 0.000000 7 H 1.074178 0.000000 8 H 1.075990 1.801403 0.000000 9 H 2.457766 2.545658 2.632969 0.000000 10 C 2.022864 2.394050 2.459811 1.075915 0.000000 11 H 2.393126 3.106960 2.546865 1.801639 1.074071 12 C 2.677707 2.777507 3.480761 2.130410 1.389195 13 H 3.199600 2.921455 4.043405 2.437499 2.121068 14 C 3.149136 3.450364 4.038846 3.378735 2.412639 15 H 4.038468 4.166928 5.001988 4.251768 3.378668 16 H 3.450652 4.025273 4.167523 3.756874 2.705688 11 12 13 14 15 11 H 0.000000 12 C 2.127755 0.000000 13 H 3.056733 1.075854 0.000000 14 C 2.705991 1.389036 2.121066 0.000000 15 H 3.757213 2.130080 2.437331 1.075960 0.000000 16 H 2.556433 2.127216 3.056343 1.074250 1.801700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411893 0.008150 0.278445 2 1 0 -1.801851 0.010265 1.281141 3 6 0 -0.971173 1.212026 -0.256661 4 1 0 -1.289171 2.133357 0.199256 5 1 0 -0.817627 1.282863 -1.317488 6 6 0 -0.985364 -1.200917 -0.256798 7 1 0 -0.831369 -1.274260 -1.317347 8 1 0 -1.314811 -2.118291 0.198881 9 1 0 1.287894 -2.133419 -0.198891 10 6 0 0.971131 -1.211780 0.256998 11 1 0 0.815319 -1.282750 1.317335 12 6 0 1.411896 -0.008111 -0.278513 13 1 0 1.802472 -0.010748 -1.280963 14 6 0 0.985729 1.200815 0.256556 15 1 0 1.314407 2.118267 -0.199451 16 1 0 0.832781 1.273623 1.317367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885712 4.0303074 2.4702032 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 231.7076111484 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) = -231.619320167 A.U. after 13 cycles Convg = 0.4546D-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 -0.000101487 0.000170829 -0.000055670 2 1 -0.000001073 0.000049165 0.000012352 3 6 -0.000093324 -0.000201714 0.000091193 4 1 -0.000035387 -0.000022765 -0.000031190 5 1 0.000023752 -0.000074231 -0.000039200 6 6 0.000262237 -0.000167481 0.000147406 7 1 0.000082745 0.000041869 -0.000013470 8 1 0.000003821 -0.000093350 -0.000016066 9 1 0.000002768 -0.000096569 -0.000043791 10 6 0.000055629 0.000464503 -0.000051630 11 1 0.000037404 -0.000146286 0.000026255 12 6 -0.000193410 -0.000277110 -0.000090439 13 1 0.000001321 -0.000007113 0.000003776 14 6 -0.000052907 0.000266527 0.000040507 15 1 0.000002337 0.000020208 0.000008256 16 1 0.000005576 0.000073518 0.000011710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464503 RMS 0.000121602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242783 RMS 0.000088740 Search for a saddle point. Step number 16 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 Eigenvalues --- -0.08277 0.00372 0.01311 0.01605 0.01671 Eigenvalues --- 0.02140 0.02298 0.02460 0.02588 0.02960 Eigenvalues --- 0.03527 0.04242 0.04746 0.05159 0.05854 Eigenvalues --- 0.09955 0.11138 0.11773 0.12196 0.12417 Eigenvalues --- 0.12521 0.13140 0.15290 0.15558 0.17272 Eigenvalues --- 0.19990 0.23269 0.29307 0.36496 0.37839 Eigenvalues --- 0.38016 0.38511 0.39206 0.39277 0.39413 Eigenvalues --- 0.40337 0.40386 0.40402 0.47031 0.49065 Eigenvalues --- 0.51471 0.579031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00074 -0.16104 0.14878 -0.03821 -0.01493 R6 R7 R8 R9 R10 1 0.00200 0.47381 -0.00781 0.26077 0.03837 R11 R12 R13 R14 R15 1 -0.02855 -0.00020 -0.00235 -0.22283 -0.43975 R16 R17 R18 R19 R20 1 0.03602 0.11221 -0.06132 0.01282 -0.00449 R21 R22 R23 R24 R25 1 0.16863 0.00296 -0.14773 0.00231 0.00396 A1 A2 A3 A4 A5 1 0.03849 -0.00469 -0.05721 0.11934 0.03835 A6 A7 A8 A9 A10 1 0.02424 -0.01783 -0.02590 -0.04011 -0.02846 A11 A12 A13 A14 A15 1 -0.09934 -0.03784 -0.05336 0.07534 -0.00631 A16 A17 A18 D1 D2 1 0.02179 0.03981 0.02123 0.14048 -0.20149 D3 D4 D5 D6 D7 1 0.21475 -0.12722 -0.08426 0.08307 -0.14998 D8 D9 D10 D11 D12 1 0.01735 0.17944 0.22709 -0.13638 -0.08873 D13 D14 D15 D16 1 0.04578 -0.11348 0.08416 -0.07510 RFO step: Lambda0=1.051481471D-08 Lambda=-4.69528169D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135228 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62522 -0.00011 0.00000 0.00017 0.00017 2.62539 R3 2.62547 -0.00024 0.00000 0.00011 0.00011 2.62557 R4 5.24588 0.00002 0.00000 0.00208 0.00208 5.24796 R5 2.03340 -0.00005 0.00000 -0.00003 -0.00003 2.03336 R6 2.02998 0.00005 0.00000 -0.00001 0.00000 2.02998 R7 3.82313 0.00002 0.00000 -0.00610 -0.00610 3.81703 R8 4.52573 -0.00014 0.00000 -0.00530 -0.00530 4.52043 R9 4.64738 0.00001 0.00000 -0.00520 -0.00520 4.64218 R10 5.24951 0.00004 0.00000 -0.00343 -0.00343 5.24608 R11 4.52606 -0.00011 0.00000 -0.00641 -0.00641 4.51965 R12 2.02990 0.00007 0.00000 0.00006 0.00006 2.02996 R13 2.03333 -0.00001 0.00000 0.00003 0.00003 2.03336 R14 4.64450 0.00013 0.00000 -0.00277 -0.00277 4.64173 R15 3.82266 -0.00005 0.00000 -0.00576 -0.00576 3.81690 R16 4.52235 -0.00007 0.00000 -0.00213 -0.00213 4.52022 R17 4.52410 -0.00003 0.00000 -0.00412 -0.00412 4.51998 R18 5.24873 -0.00011 0.00000 -0.00109 -0.00109 5.24764 R19 2.03318 -0.00005 0.00000 0.00016 0.00016 2.03335 R20 2.02970 0.00012 0.00000 0.00029 0.00029 2.02999 R21 2.62520 -0.00014 0.00000 0.00032 0.00032 2.62552 R22 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03307 R23 2.62490 0.00003 0.00000 0.00042 0.00042 2.62532 R24 2.03327 0.00000 0.00000 0.00007 0.00007 2.03334 R25 2.03004 0.00005 0.00000 -0.00005 -0.00005 2.02999 A1 2.06267 0.00007 0.00000 0.00016 0.00016 2.06283 A2 2.06240 0.00011 0.00000 0.00032 0.00032 2.06272 A3 2.10408 -0.00020 0.00000 -0.00092 -0.00092 2.10315 A4 2.07721 0.00002 0.00000 -0.00007 -0.00007 2.07714 A5 2.07474 0.00001 0.00000 -0.00004 -0.00004 2.07470 A6 1.98690 0.00000 0.00000 -0.00042 -0.00042 1.98648 A7 2.07578 -0.00013 0.00000 -0.00093 -0.00093 2.07485 A8 2.07694 0.00006 0.00000 -0.00016 -0.00016 2.07678 A9 1.98647 0.00003 0.00000 -0.00020 -0.00021 1.98626 A10 1.98713 0.00004 0.00000 -0.00084 -0.00085 1.98628 A11 2.07769 0.00003 0.00000 -0.00065 -0.00065 2.07704 A12 2.07583 -0.00015 0.00000 -0.00089 -0.00089 2.07493 A13 2.06263 0.00009 0.00000 0.00011 0.00011 2.06274 A14 2.10397 -0.00020 0.00000 -0.00077 -0.00077 2.10319 A15 2.06286 0.00008 0.00000 -0.00007 -0.00008 2.06278 A16 2.07732 0.00001 0.00000 -0.00037 -0.00037 2.07695 A17 2.07494 -0.00001 0.00000 -0.00025 -0.00025 2.07469 A18 1.98691 -0.00001 0.00000 -0.00047 -0.00047 1.98644 D1 -0.31550 0.00000 0.00000 -0.00017 -0.00017 -0.31567 D2 -2.87205 -0.00006 0.00000 0.00094 0.00095 -2.87110 D3 -3.10363 0.00006 0.00000 0.00115 0.00115 -3.10248 D4 0.62301 0.00001 0.00000 0.00227 0.00227 0.62527 D5 2.87311 -0.00009 0.00000 -0.00256 -0.00256 2.87054 D6 0.31607 -0.00004 0.00000 -0.00012 -0.00012 0.31595 D7 -0.62189 -0.00016 0.00000 -0.00392 -0.00392 -0.62581 D8 3.10425 -0.00011 0.00000 -0.00147 -0.00147 3.10278 D9 0.31359 0.00006 0.00000 0.00191 0.00191 0.31550 D10 3.10277 -0.00004 0.00000 -0.00041 -0.00041 3.10236 D11 2.87352 -0.00008 0.00000 -0.00277 -0.00277 2.87075 D12 -0.62048 -0.00019 0.00000 -0.00509 -0.00509 -0.62558 D13 -3.10358 0.00007 0.00000 0.00074 0.00074 -3.10284 D14 0.62246 0.00009 0.00000 0.00290 0.00290 0.62536 D15 -0.31444 -0.00003 0.00000 -0.00155 -0.00155 -0.31598 D16 -2.87159 -0.00001 0.00000 0.00061 0.00061 -2.87098 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.003497 0.001800 NO RMS Displacement 0.001352 0.001200 NO Predicted change in Energy=-2.342188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071504 0.020036 -0.065872 2 1 0 0.057624 -0.239706 0.978061 3 6 0 1.294658 0.025450 -0.724666 4 1 0 2.199820 0.065462 -0.144253 5 1 0 1.368367 0.515781 -1.677601 6 6 0 -1.114922 -0.077757 -0.782282 7 1 0 -1.185083 0.406787 -1.738432 8 1 0 -2.046651 -0.116123 -0.245436 9 1 0 -1.921865 -2.005985 -2.072315 10 6 0 -1.016855 -1.966363 -1.491656 11 1 0 -1.091054 -2.457235 -0.539029 12 6 0 0.206460 -1.960771 -2.150291 13 1 0 0.220413 -1.700666 -3.194136 14 6 0 1.392695 -1.863330 -1.433776 15 1 0 2.324576 -1.824858 -1.970333 16 1 0 1.462409 -2.347947 -0.477617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389297 2.121283 0.000000 4 H 2.130244 2.437564 1.076010 0.000000 5 H 2.127272 3.056361 1.074217 1.801459 0.000000 6 C 1.389393 2.121297 2.412478 3.378625 2.705662 7 H 2.127450 3.056404 2.705967 3.757057 2.556499 8 H 2.130108 2.437251 3.378469 4.251556 3.756693 9 H 3.479094 4.042637 4.035952 4.999661 4.164220 10 C 2.676409 3.199274 3.146218 4.036187 3.447448 11 H 2.777102 2.922064 3.448161 4.165298 4.022925 12 C 2.878648 3.573626 2.676127 3.478978 2.776107 13 H 3.573378 4.423589 3.198713 4.042159 2.920670 14 C 2.676523 3.199301 2.019886 2.456534 2.391696 15 H 3.479503 4.042871 2.456839 2.631243 2.545313 16 H 2.776958 2.921831 2.392109 2.545477 3.106403 6 7 8 9 10 6 C 0.000000 7 H 1.074210 0.000000 8 H 1.076008 1.801325 0.000000 9 H 2.456299 2.544758 2.631470 0.000000 10 C 2.019817 2.391869 2.457017 1.076001 0.000000 11 H 2.391999 3.106450 2.545617 1.801344 1.074225 12 C 2.676423 2.776931 3.479613 2.130233 1.389364 13 H 3.199062 2.921618 4.042919 2.437430 2.121289 14 C 3.146563 3.448360 4.036581 3.378519 2.412447 15 H 4.036580 4.165540 5.000267 4.251526 3.378509 16 H 3.448075 4.023360 4.165146 3.756768 2.705666 11 12 13 14 15 11 H 0.000000 12 C 2.127484 0.000000 13 H 3.056459 1.075854 0.000000 14 C 2.705976 1.389259 2.121219 0.000000 15 H 3.757002 2.130088 2.437339 1.076000 0.000000 16 H 2.556538 2.127240 3.056305 1.074223 1.801432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412375 -0.003361 0.277543 2 1 0 1.804337 -0.004345 1.279450 3 6 0 0.973800 -1.208449 -0.256837 4 1 0 1.295329 -2.128911 0.198318 5 1 0 0.819210 -1.279827 -1.317473 6 6 0 0.979603 1.204022 -0.256637 7 1 0 0.825795 1.276663 -1.317295 8 1 0 1.306006 2.122631 0.198788 9 1 0 -1.295241 2.128766 -0.198849 10 6 0 -0.973879 1.208466 0.256732 11 1 0 -0.819883 1.280367 1.317427 12 6 0 -1.412225 0.003206 -0.277621 13 1 0 -1.803846 0.004097 -1.279666 14 6 0 -0.979671 -1.203973 0.256847 15 1 0 -1.305827 -2.122747 -0.198403 16 1 0 -0.825894 -1.276164 1.317552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903733 4.0352351 2.4720957 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 231.7713245411 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) = -231.619322347 A.U. after 13 cycles Convg = 0.3769D-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 -0.000006723 0.000001479 -0.000022581 2 1 0.000003769 0.000003293 -0.000000111 3 6 -0.000011342 0.000037383 0.000045109 4 1 -0.000017437 0.000015633 0.000004933 5 1 0.000005377 0.000020746 -0.000010124 6 6 0.000055260 0.000026658 0.000076586 7 1 0.000023885 0.000010437 -0.000027985 8 1 -0.000001807 -0.000026519 -0.000006681 9 1 0.000012445 -0.000025543 -0.000018513 10 6 -0.000008224 0.000032247 -0.000035791 11 1 0.000029074 -0.000005880 0.000016808 12 6 -0.000055760 -0.000038805 -0.000009444 13 1 -0.000001448 -0.000003492 0.000001173 14 6 -0.000028679 -0.000072395 -0.000043155 15 1 0.000001210 0.000017181 0.000005560 16 1 0.000000400 0.000007576 0.000024214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076586 RMS 0.000027172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051839 RMS 0.000023376 Search for a saddle point. Step number 17 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.08333 0.00819 0.01246 0.01396 0.01664 Eigenvalues --- 0.02173 0.02309 0.02455 0.02641 0.03106 Eigenvalues --- 0.03403 0.04340 0.04764 0.05246 0.05977 Eigenvalues --- 0.10036 0.11360 0.12116 0.12265 0.12434 Eigenvalues --- 0.12525 0.13350 0.15335 0.15697 0.17516 Eigenvalues --- 0.19995 0.24051 0.29508 0.36512 0.37893 Eigenvalues --- 0.38024 0.38572 0.39214 0.39296 0.39434 Eigenvalues --- 0.40366 0.40396 0.40525 0.47063 0.49214 Eigenvalues --- 0.51746 0.579911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00061 -0.16089 0.15181 -0.01684 -0.01496 R6 R7 R8 R9 R10 1 0.00133 0.46985 -0.00206 0.25399 0.03216 R11 R12 R13 R14 R15 1 -0.02451 0.00002 -0.00181 -0.23811 -0.44352 R16 R17 R18 R19 R20 1 0.03637 0.11065 -0.04107 0.01267 -0.00466 R21 R22 R23 R24 R25 1 0.17022 0.00309 -0.14850 0.00230 0.00440 A1 A2 A3 A4 A5 1 0.03652 -0.00721 -0.05467 0.11804 0.03908 A6 A7 A8 A9 A10 1 0.02323 -0.01591 -0.02964 -0.04440 -0.03175 A11 A12 A13 A14 A15 1 -0.09990 -0.03464 -0.05499 0.07679 -0.00728 A16 A17 A18 D1 D2 1 0.02166 0.03892 0.02069 0.13556 -0.20248 D3 D4 D5 D6 D7 1 0.21618 -0.12186 -0.08945 0.08962 -0.16138 D8 D9 D10 D11 D12 1 0.01769 0.17326 0.21672 -0.14175 -0.09829 D13 D14 D15 D16 1 0.04308 -0.11247 0.07707 -0.07848 RFO step: Lambda0=3.248535510D-09 Lambda=-3.55404103D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048406 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R2 2.62539 -0.00004 0.00000 -0.00007 -0.00007 2.62532 R3 2.62557 -0.00005 0.00000 -0.00030 -0.00030 2.62527 R4 5.24796 0.00000 0.00000 0.00037 0.00037 5.24833 R5 2.03336 -0.00003 0.00000 -0.00005 -0.00005 2.03332 R6 2.02998 0.00000 0.00000 0.00009 0.00009 2.03006 R7 3.81703 0.00004 0.00000 0.00148 0.00148 3.81851 R8 4.52043 -0.00001 0.00000 0.00055 0.00055 4.52098 R9 4.64218 0.00003 0.00000 0.00127 0.00127 4.64345 R10 5.24608 0.00003 0.00000 0.00210 0.00210 5.24818 R11 4.51965 0.00001 0.00000 0.00193 0.00193 4.52158 R12 2.02996 0.00003 0.00000 0.00015 0.00015 2.03011 R13 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R14 4.64173 0.00005 0.00000 0.00182 0.00182 4.64356 R15 3.81690 0.00001 0.00000 0.00151 0.00151 3.81841 R16 4.52022 -0.00002 0.00000 0.00090 0.00090 4.52112 R17 4.51998 0.00001 0.00000 0.00098 0.00098 4.52096 R18 5.24764 -0.00003 0.00000 0.00083 0.00083 5.24846 R19 2.03335 -0.00003 0.00000 -0.00005 -0.00005 2.03330 R20 2.02999 0.00003 0.00000 0.00006 0.00006 2.03005 R21 2.62552 -0.00005 0.00000 -0.00023 -0.00023 2.62528 R22 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R23 2.62532 -0.00001 0.00000 0.00006 0.00006 2.62538 R24 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03333 R25 2.02999 0.00002 0.00000 0.00006 0.00006 2.03005 A1 2.06283 0.00001 0.00000 -0.00001 -0.00001 2.06282 A2 2.06272 0.00003 0.00000 0.00015 0.00015 2.06287 A3 2.10315 -0.00004 0.00000 -0.00005 -0.00005 2.10311 A4 2.07714 0.00000 0.00000 -0.00006 -0.00006 2.07707 A5 2.07470 0.00000 0.00000 0.00010 0.00010 2.07480 A6 1.98648 0.00001 0.00000 0.00002 0.00002 1.98650 A7 2.07485 -0.00003 0.00000 -0.00011 -0.00011 2.07474 A8 2.07678 0.00002 0.00000 0.00042 0.00042 2.07720 A9 1.98626 0.00001 0.00000 0.00025 0.00025 1.98652 A10 1.98628 0.00003 0.00000 0.00029 0.00029 1.98658 A11 2.07704 0.00000 0.00000 0.00000 0.00000 2.07703 A12 2.07493 -0.00004 0.00000 -0.00034 -0.00034 2.07459 A13 2.06274 0.00002 0.00000 0.00012 0.00012 2.06286 A14 2.10319 -0.00005 0.00000 -0.00013 -0.00013 2.10306 A15 2.06278 0.00002 0.00000 0.00006 0.00006 2.06284 A16 2.07695 0.00001 0.00000 0.00017 0.00017 2.07712 A17 2.07469 0.00000 0.00000 0.00006 0.00006 2.07475 A18 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 D1 -0.31567 0.00000 0.00000 0.00015 0.00015 -0.31552 D2 -2.87110 -0.00002 0.00000 0.00004 0.00004 -2.87106 D3 -3.10248 0.00001 0.00000 -0.00016 -0.00016 -3.10264 D4 0.62527 -0.00002 0.00000 -0.00027 -0.00027 0.62500 D5 2.87054 0.00000 0.00000 0.00045 0.00045 2.87100 D6 0.31595 -0.00002 0.00000 -0.00065 -0.00065 0.31530 D7 -0.62581 -0.00002 0.00000 0.00073 0.00073 -0.62508 D8 3.10278 -0.00003 0.00000 -0.00037 -0.00037 3.10241 D9 0.31550 0.00000 0.00000 -0.00015 -0.00015 0.31535 D10 3.10236 -0.00001 0.00000 0.00003 0.00003 3.10238 D11 2.87075 -0.00001 0.00000 -0.00014 -0.00014 2.87061 D12 -0.62558 -0.00002 0.00000 0.00003 0.00003 -0.62554 D13 -3.10284 0.00002 0.00000 0.00019 0.00019 -3.10265 D14 0.62536 0.00000 0.00000 -0.00040 -0.00040 0.62496 D15 -0.31598 0.00001 0.00000 0.00038 0.00038 -0.31561 D16 -2.87098 -0.00001 0.00000 -0.00021 -0.00021 -2.87119 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001413 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-1.760777D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3894 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.7771 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,14) 2.0199 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3921 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4565 -DE/DX = 0.0 ! ! R10 R(5,12) 2.7761 -DE/DX = 0.0 ! ! R11 R(5,14) 2.3917 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R13 R(6,8) 1.076 -DE/DX = 0.0 ! ! R14 R(6,9) 2.4563 -DE/DX = 0.0 ! ! R15 R(6,10) 2.0198 -DE/DX = 0.0 ! ! R16 R(6,11) 2.392 -DE/DX = 0.0 ! ! R17 R(7,10) 2.3919 -DE/DX = 0.0 ! ! R18 R(7,12) 2.7769 -DE/DX = 0.0 ! ! R19 R(9,10) 1.076 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R21 R(10,12) 1.3894 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R24 R(14,15) 1.076 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1917 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1851 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5019 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0112 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8713 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.817 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8803 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.9906 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8045 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8057 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0054 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8848 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1865 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5041 -DE/DX = -0.0001 ! ! A15 A(13,12,14) 118.1887 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0006 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.871 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8146 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0868 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.502 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7593 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8255 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.4699 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.1026 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -35.8563 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 177.7764 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.0767 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7521 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 164.4818 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.8428 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -177.7795 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 35.8302 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.1046 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -164.4949 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071504 0.020036 -0.065872 2 1 0 0.057624 -0.239706 0.978061 3 6 0 1.294658 0.025450 -0.724666 4 1 0 2.199820 0.065462 -0.144253 5 1 0 1.368367 0.515781 -1.677601 6 6 0 -1.114922 -0.077757 -0.782282 7 1 0 -1.185083 0.406787 -1.738432 8 1 0 -2.046651 -0.116123 -0.245436 9 1 0 -1.921865 -2.005985 -2.072315 10 6 0 -1.016855 -1.966363 -1.491656 11 1 0 -1.091054 -2.457235 -0.539029 12 6 0 0.206460 -1.960771 -2.150291 13 1 0 0.220413 -1.700666 -3.194136 14 6 0 1.392695 -1.863330 -1.433776 15 1 0 2.324576 -1.824858 -1.970333 16 1 0 1.462409 -2.347947 -0.477617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389297 2.121283 0.000000 4 H 2.130244 2.437564 1.076010 0.000000 5 H 2.127272 3.056361 1.074217 1.801459 0.000000 6 C 1.389393 2.121297 2.412478 3.378625 2.705662 7 H 2.127450 3.056404 2.705967 3.757057 2.556499 8 H 2.130108 2.437251 3.378469 4.251556 3.756693 9 H 3.479094 4.042637 4.035952 4.999661 4.164220 10 C 2.676409 3.199274 3.146218 4.036187 3.447448 11 H 2.777102 2.922064 3.448161 4.165298 4.022925 12 C 2.878648 3.573626 2.676127 3.478978 2.776107 13 H 3.573378 4.423589 3.198713 4.042159 2.920670 14 C 2.676523 3.199301 2.019886 2.456534 2.391696 15 H 3.479503 4.042871 2.456839 2.631243 2.545313 16 H 2.776958 2.921831 2.392109 2.545477 3.106403 6 7 8 9 10 6 C 0.000000 7 H 1.074210 0.000000 8 H 1.076008 1.801325 0.000000 9 H 2.456299 2.544758 2.631470 0.000000 10 C 2.019817 2.391869 2.457017 1.076001 0.000000 11 H 2.391999 3.106450 2.545617 1.801344 1.074225 12 C 2.676423 2.776931 3.479613 2.130233 1.389364 13 H 3.199062 2.921618 4.042919 2.437430 2.121289 14 C 3.146563 3.448360 4.036581 3.378519 2.412447 15 H 4.036580 4.165540 5.000267 4.251526 3.378509 16 H 3.448075 4.023360 4.165146 3.756768 2.705666 11 12 13 14 15 11 H 0.000000 12 C 2.127484 0.000000 13 H 3.056459 1.075854 0.000000 14 C 2.705976 1.389259 2.121219 0.000000 15 H 3.757002 2.130088 2.437339 1.076000 0.000000 16 H 2.556538 2.127240 3.056305 1.074223 1.801432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412375 -0.003361 0.277543 2 1 0 1.804337 -0.004345 1.279450 3 6 0 0.973800 -1.208449 -0.256837 4 1 0 1.295329 -2.128911 0.198318 5 1 0 0.819210 -1.279827 -1.317473 6 6 0 0.979603 1.204022 -0.256637 7 1 0 0.825795 1.276663 -1.317295 8 1 0 1.306006 2.122631 0.198788 9 1 0 -1.295241 2.128766 -0.198849 10 6 0 -0.973879 1.208466 0.256732 11 1 0 -0.819883 1.280367 1.317427 12 6 0 -1.412225 0.003206 -0.277621 13 1 0 -1.803846 0.004097 -1.279666 14 6 0 -0.979671 -1.203973 0.256847 15 1 0 -1.305827 -2.122747 -0.198403 16 1 0 -0.825894 -1.276164 1.317552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903733 4.0352351 2.4720957 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10057 -1.03220 -0.95529 -0.87201 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65469 -0.63079 -0.60686 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50758 -0.50295 Alpha occ. eigenvalues -- -0.47899 -0.33725 -0.28096 Alpha virt. eigenvalues -- 0.14405 0.20695 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33099 0.34116 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41869 0.53024 0.53981 Alpha virt. eigenvalues -- 0.57306 0.57352 0.87998 0.88845 0.89374 Alpha virt. eigenvalues -- 0.93606 0.97944 0.98261 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12129 1.14707 1.20029 Alpha virt. eigenvalues -- 1.26124 1.28944 1.29573 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40633 1.41960 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48840 1.61266 1.62733 1.67686 Alpha virt. eigenvalues -- 1.77727 1.95876 2.00077 2.28246 2.30832 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303815 0.407697 0.438499 -0.044461 -0.049723 0.438405 2 H 0.407697 0.468758 -0.042386 -0.002377 0.002274 -0.042388 3 C 0.438499 -0.042386 5.373446 0.387629 0.397091 -0.112834 4 H -0.044461 -0.002377 0.387629 0.471730 -0.024075 0.003384 5 H -0.049723 0.002274 0.397091 -0.024075 0.474407 0.000555 6 C 0.438405 -0.042388 -0.112834 0.003384 0.000555 5.373341 7 H -0.049691 0.002274 0.000555 -0.000042 0.001854 0.397069 8 H -0.044486 -0.002381 0.003387 -0.000062 -0.000042 0.387628 9 H 0.001087 -0.000016 0.000187 0.000000 -0.000011 -0.010579 10 C -0.055891 0.000219 -0.018456 0.000187 0.000462 0.093373 11 H -0.006389 0.000397 0.000460 -0.000011 -0.000005 -0.021024 12 C -0.052753 0.000010 -0.055935 0.001087 -0.006407 -0.055886 13 H 0.000010 0.000004 0.000216 -0.000016 0.000399 0.000219 14 C -0.055862 0.000217 0.093212 -0.010563 -0.021049 -0.018436 15 H 0.001085 -0.000016 -0.010558 -0.000294 -0.000564 0.000187 16 H -0.006391 0.000398 -0.021022 -0.000564 0.000961 0.000461 7 8 9 10 11 12 1 C -0.049691 -0.044486 0.001087 -0.055891 -0.006389 -0.052753 2 H 0.002274 -0.002381 -0.000016 0.000219 0.000397 0.000010 3 C 0.000555 0.003387 0.000187 -0.018456 0.000460 -0.055935 4 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001087 5 H 0.001854 -0.000042 -0.000011 0.000462 -0.000005 -0.006407 6 C 0.397069 0.387628 -0.010579 0.093373 -0.021024 -0.055886 7 H 0.474418 -0.024094 -0.000566 -0.021044 0.000960 -0.006393 8 H -0.024094 0.471807 -0.000293 -0.010551 -0.000563 0.001086 9 H -0.000566 -0.000293 0.471784 0.387620 -0.024089 -0.044470 10 C -0.021044 -0.010551 0.387620 5.373331 0.397072 0.438445 11 H 0.000960 -0.000563 -0.024089 0.397072 0.474384 -0.049687 12 C -0.006393 0.001086 -0.044470 0.438445 -0.049687 5.303892 13 H 0.000398 -0.000016 -0.002379 -0.042383 0.002273 0.407699 14 C 0.000460 0.000187 0.003386 -0.112847 0.000554 0.438457 15 H -0.000011 0.000000 -0.000062 0.003386 -0.000042 -0.044483 16 H -0.000005 -0.000011 -0.000042 0.000554 0.001853 -0.049722 13 14 15 16 1 C 0.000010 -0.055862 0.001085 -0.006391 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000216 0.093212 -0.010558 -0.021022 4 H -0.000016 -0.010563 -0.000294 -0.000564 5 H 0.000399 -0.021049 -0.000564 0.000961 6 C 0.000219 -0.018436 0.000187 0.000461 7 H 0.000398 0.000460 -0.000011 -0.000005 8 H -0.000016 0.000187 0.000000 -0.000011 9 H -0.002379 0.003386 -0.000062 -0.000042 10 C -0.042383 -0.112847 0.003386 0.000554 11 H 0.002273 0.000554 -0.000042 0.001853 12 C 0.407699 0.438457 -0.044483 -0.049722 13 H 0.468756 -0.042395 -0.002380 0.002275 14 C -0.042395 5.373440 0.387638 0.397082 15 H -0.002380 0.387638 0.471754 -0.024078 16 H 0.002275 0.397082 -0.024078 0.474387 Mulliken atomic charges: 1 1 C -0.224952 2 H 0.207317 3 C -0.433493 4 H 0.218447 5 H 0.223872 6 C -0.433475 7 H 0.223858 8 H 0.218406 9 H 0.218443 10 C -0.433475 11 H 0.223854 12 C -0.224940 13 H 0.207319 14 C -0.433483 15 H 0.218438 16 H 0.223864 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017635 2 H 0.000000 3 C 0.008826 4 H 0.000000 5 H 0.000000 6 C 0.008789 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008821 11 H 0.000000 12 C -0.017621 13 H 0.000000 14 C 0.008820 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6409 ZZ= -36.8771 XY= 0.0230 XZ= 2.0249 YZ= -0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4122 YY= 3.3242 ZZ= 2.0880 XY= 0.0230 XZ= 2.0249 YZ= -0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -0.0033 ZZZ= 0.0003 XYY= 0.0001 XXY= 0.0001 XXZ= 0.0033 XZZ= -0.0021 YZZ= 0.0016 YYZ= -0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5152 YYYY= -308.2494 ZZZZ= -86.4939 XXXY= 0.1590 XXXZ= 13.2296 YYYX= 0.0513 YYYZ= -0.0322 ZZZX= 2.6527 ZZZY= -0.0074 XXYY= -111.4675 XXZZ= -73.4430 YYZZ= -68.8265 XXYZ= -0.0124 YYXZ= 4.0233 ZZXY= 0.0064 N-N= 2.317713245411D+02 E-N=-1.001883496651D+03 KE= 2.312269621149D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,4,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 H,10,B10,3,A9,1,D8,0 C,10,B11,3,A10,1,D9,0 H,12,B12,10,A11,3,D10,0 C,12,B13,10,A12,3,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07585078 B2=1.38929692 B3=1.07600997 B4=1.07421664 B5=1.38939348 B6=1.0742101 B7=1.07600824 B8=4.03595238 B9=3.14621804 B10=1.07422518 B11=1.38936379 B12=1.07585429 B13=1.38925923 B14=1.07599981 B15=1.07422272 A1=118.19169284 A2=119.01123743 A3=118.8712893 A4=120.50186261 A5=118.88032248 A6=118.99064001 A7=56.95593592 A8=57.74399108 A9=97.11436961 A10=57.73257339 A11=118.18653471 A12=120.50410093 A13=119.00062367 A14=118.87103098 D1=-18.08679191 D2=-164.50202307 D3=-177.75927205 D4=-35.8563067 D5=177.77641665 D6=-32.16779134 D7=-43.70502461 D8=-60.20251836 D9=-179.99792323 D10=-115.94852733 D11=43.72683009 D12=-177.77951512 D13=35.83021536 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|11-Feb-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,0.071503707,0.0200364804,-0.0658720569|H,0.0576244617,-0.2397059044,0 .9780609706|C,1.2946583218,0.0254502729,-0.7246659706|H,2.1998200127,0 .0654624985,-0.1442533719|H,1.3683666234,0.515781025,-1.6776005011|C,- 1.1149224145,-0.0777570304,-0.7822823707|H,-1.1850828833,0.4067868325, -1.7384319914|H,-2.0466506309,-0.1161232208,-0.2454357488|H,-1.9218653 949,-2.0059852056,-2.0723145556|C,-1.0168551667,-1.966362884,-1.491655 9931|H,-1.0910544025,-2.4572351496,-0.5390287671|C,0.2064601529,-1.960 7705947,-2.150291009|H,0.2204134886,-1.7006658328,-3.1941364314|C,1.39 26951036,-1.8633298769,-1.4337764246|H,2.32457635,-1.8248577174,-1.970 3328767|H,1.4624085883,-2.3479469044,-0.4776170092||Version=IA32W-G03R evE.01|State=1-A|HF=-231.6193223|RMSD=3.769e-009|RMSF=2.717e-005|Therm al=0.|Dipole=0.0000687,-0.0000794,-0.0000513|PG=C01 [X(C6H10)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 15:46:04 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: b_ts_chair_guess_opt.chk Charge = 0 Multiplicity = 1 C,0,0.071503707,0.0200364804,-0.0658720569 H,0,0.0576244617,-0.2397059044,0.9780609706 C,0,1.2946583218,0.0254502729,-0.7246659706 H,0,2.1998200127,0.0654624985,-0.1442533719 H,0,1.3683666234,0.515781025,-1.6776005011 C,0,-1.1149224145,-0.0777570304,-0.7822823707 H,0,-1.1850828833,0.4067868325,-1.7384319914 H,0,-2.0466506309,-0.1161232208,-0.2454357488 H,0,-1.9218653949,-2.0059852056,-2.0723145556 C,0,-1.0168551667,-1.966362884,-1.4916559931 H,0,-1.0910544025,-2.4572351496,-0.5390287671 C,0,0.2064601529,-1.9607705947,-2.150291009 H,0,0.2204134886,-1.7006658328,-3.1941364314 C,0,1.3926951036,-1.8633298769,-1.4337764246 H,0,2.32457635,-1.8248577174,-1.9703328767 H,0,1.4624085883,-2.3479469044,-0.4776170092 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7771 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.0199 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3921 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.4565 calculate D2E/DX2 analytically ! ! R10 R(5,12) 2.7761 calculate D2E/DX2 analytically ! ! R11 R(5,14) 2.3917 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R14 R(6,9) 2.4563 calculate D2E/DX2 analytically ! ! R15 R(6,10) 2.0198 calculate D2E/DX2 analytically ! ! R16 R(6,11) 2.392 calculate D2E/DX2 analytically ! ! R17 R(7,10) 2.3919 calculate D2E/DX2 analytically ! ! R18 R(7,12) 2.7769 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.3894 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1917 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1851 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5019 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0112 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8713 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.817 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8803 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.9906 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8045 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8057 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0054 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8848 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1865 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.5041 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1887 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.0006 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.871 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8146 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0868 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.502 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.7593 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 35.8255 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 164.4699 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 18.1026 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -35.8563 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 177.7764 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 18.0767 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 177.7521 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 164.4818 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -35.8428 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -177.7795 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 35.8302 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -18.1046 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -164.4949 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 0.071504 0.020036 -0.065872 2 1 0 0.057624 -0.239706 0.978061 3 6 0 1.294658 0.025450 -0.724666 4 1 0 2.199820 0.065462 -0.144253 5 1 0 1.368367 0.515781 -1.677601 6 6 0 -1.114922 -0.077757 -0.782282 7 1 0 -1.185083 0.406787 -1.738432 8 1 0 -2.046651 -0.116123 -0.245436 9 1 0 -1.921865 -2.005985 -2.072315 10 6 0 -1.016855 -1.966363 -1.491656 11 1 0 -1.091054 -2.457235 -0.539029 12 6 0 0.206460 -1.960771 -2.150291 13 1 0 0.220413 -1.700666 -3.194136 14 6 0 1.392695 -1.863330 -1.433776 15 1 0 2.324576 -1.824858 -1.970333 16 1 0 1.462409 -2.347947 -0.477617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389297 2.121283 0.000000 4 H 2.130244 2.437564 1.076010 0.000000 5 H 2.127272 3.056361 1.074217 1.801459 0.000000 6 C 1.389393 2.121297 2.412478 3.378625 2.705662 7 H 2.127450 3.056404 2.705967 3.757057 2.556499 8 H 2.130108 2.437251 3.378469 4.251556 3.756693 9 H 3.479094 4.042637 4.035952 4.999661 4.164220 10 C 2.676409 3.199274 3.146218 4.036187 3.447448 11 H 2.777102 2.922064 3.448161 4.165298 4.022925 12 C 2.878648 3.573626 2.676127 3.478978 2.776107 13 H 3.573378 4.423589 3.198713 4.042159 2.920670 14 C 2.676523 3.199301 2.019886 2.456534 2.391696 15 H 3.479503 4.042871 2.456839 2.631243 2.545313 16 H 2.776958 2.921831 2.392109 2.545477 3.106403 6 7 8 9 10 6 C 0.000000 7 H 1.074210 0.000000 8 H 1.076008 1.801325 0.000000 9 H 2.456299 2.544758 2.631470 0.000000 10 C 2.019817 2.391869 2.457017 1.076001 0.000000 11 H 2.391999 3.106450 2.545617 1.801344 1.074225 12 C 2.676423 2.776931 3.479613 2.130233 1.389364 13 H 3.199062 2.921618 4.042919 2.437430 2.121289 14 C 3.146563 3.448360 4.036581 3.378519 2.412447 15 H 4.036580 4.165540 5.000267 4.251526 3.378509 16 H 3.448075 4.023360 4.165146 3.756768 2.705666 11 12 13 14 15 11 H 0.000000 12 C 2.127484 0.000000 13 H 3.056459 1.075854 0.000000 14 C 2.705976 1.389259 2.121219 0.000000 15 H 3.757002 2.130088 2.437339 1.076000 0.000000 16 H 2.556538 2.127240 3.056305 1.074223 1.801432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412375 -0.003361 0.277543 2 1 0 1.804337 -0.004345 1.279450 3 6 0 0.973800 -1.208449 -0.256837 4 1 0 1.295329 -2.128911 0.198318 5 1 0 0.819210 -1.279827 -1.317473 6 6 0 0.979603 1.204022 -0.256637 7 1 0 0.825795 1.276663 -1.317295 8 1 0 1.306006 2.122631 0.198788 9 1 0 -1.295241 2.128766 -0.198849 10 6 0 -0.973879 1.208466 0.256732 11 1 0 -0.819883 1.280367 1.317427 12 6 0 -1.412225 0.003206 -0.277621 13 1 0 -1.803846 0.004097 -1.279666 14 6 0 -0.979671 -1.203973 0.256847 15 1 0 -1.305827 -2.122747 -0.198403 16 1 0 -0.825894 -1.276164 1.317552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903733 4.0352351 2.4720957 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 231.7713245411 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: b_ts_chair_guess_opt.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) = -231.619322347 A.U. after 1 cycles Convg = 0.1284D-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= 1.18D-15 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= 4.22D-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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10057 -1.03220 -0.95529 -0.87201 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65469 -0.63079 -0.60686 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50758 -0.50295 Alpha occ. eigenvalues -- -0.47899 -0.33725 -0.28096 Alpha virt. eigenvalues -- 0.14405 0.20695 0.28001 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33099 0.34116 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41869 0.53024 0.53981 Alpha virt. eigenvalues -- 0.57306 0.57352 0.87998 0.88845 0.89374 Alpha virt. eigenvalues -- 0.93606 0.97944 0.98261 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12129 1.14707 1.20029 Alpha virt. eigenvalues -- 1.26124 1.28944 1.29573 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40633 1.41960 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48840 1.61266 1.62733 1.67686 Alpha virt. eigenvalues -- 1.77727 1.95876 2.00077 2.28246 2.30832 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303815 0.407697 0.438499 -0.044461 -0.049723 0.438405 2 H 0.407697 0.468758 -0.042386 -0.002377 0.002274 -0.042388 3 C 0.438499 -0.042386 5.373446 0.387629 0.397091 -0.112834 4 H -0.044461 -0.002377 0.387629 0.471730 -0.024075 0.003384 5 H -0.049723 0.002274 0.397091 -0.024075 0.474407 0.000555 6 C 0.438405 -0.042388 -0.112834 0.003384 0.000555 5.373341 7 H -0.049691 0.002274 0.000555 -0.000042 0.001854 0.397069 8 H -0.044486 -0.002381 0.003387 -0.000062 -0.000042 0.387628 9 H 0.001087 -0.000016 0.000187 0.000000 -0.000011 -0.010579 10 C -0.055891 0.000219 -0.018456 0.000187 0.000462 0.093373 11 H -0.006389 0.000397 0.000460 -0.000011 -0.000005 -0.021024 12 C -0.052753 0.000010 -0.055935 0.001087 -0.006407 -0.055886 13 H 0.000010 0.000004 0.000216 -0.000016 0.000399 0.000219 14 C -0.055862 0.000217 0.093212 -0.010563 -0.021049 -0.018436 15 H 0.001085 -0.000016 -0.010558 -0.000294 -0.000564 0.000187 16 H -0.006391 0.000398 -0.021022 -0.000564 0.000961 0.000461 7 8 9 10 11 12 1 C -0.049691 -0.044486 0.001087 -0.055891 -0.006389 -0.052753 2 H 0.002274 -0.002381 -0.000016 0.000219 0.000397 0.000010 3 C 0.000555 0.003387 0.000187 -0.018456 0.000460 -0.055935 4 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001087 5 H 0.001854 -0.000042 -0.000011 0.000462 -0.000005 -0.006407 6 C 0.397069 0.387628 -0.010579 0.093373 -0.021024 -0.055886 7 H 0.474418 -0.024094 -0.000566 -0.021044 0.000960 -0.006393 8 H -0.024094 0.471807 -0.000293 -0.010551 -0.000563 0.001086 9 H -0.000566 -0.000293 0.471784 0.387620 -0.024089 -0.044470 10 C -0.021044 -0.010551 0.387620 5.373331 0.397072 0.438445 11 H 0.000960 -0.000563 -0.024089 0.397072 0.474384 -0.049687 12 C -0.006393 0.001086 -0.044470 0.438445 -0.049687 5.303892 13 H 0.000398 -0.000016 -0.002379 -0.042383 0.002273 0.407699 14 C 0.000460 0.000187 0.003386 -0.112847 0.000554 0.438457 15 H -0.000011 0.000000 -0.000062 0.003386 -0.000042 -0.044483 16 H -0.000005 -0.000011 -0.000042 0.000554 0.001853 -0.049722 13 14 15 16 1 C 0.000010 -0.055862 0.001085 -0.006391 2 H 0.000004 0.000217 -0.000016 0.000398 3 C 0.000216 0.093212 -0.010558 -0.021022 4 H -0.000016 -0.010563 -0.000294 -0.000564 5 H 0.000399 -0.021049 -0.000564 0.000961 6 C 0.000219 -0.018436 0.000187 0.000461 7 H 0.000398 0.000460 -0.000011 -0.000005 8 H -0.000016 0.000187 0.000000 -0.000011 9 H -0.002379 0.003386 -0.000062 -0.000042 10 C -0.042383 -0.112847 0.003386 0.000554 11 H 0.002273 0.000554 -0.000042 0.001853 12 C 0.407699 0.438457 -0.044483 -0.049722 13 H 0.468756 -0.042395 -0.002380 0.002275 14 C -0.042395 5.373440 0.387638 0.397082 15 H -0.002380 0.387638 0.471754 -0.024078 16 H 0.002275 0.397082 -0.024078 0.474387 Mulliken atomic charges: 1 1 C -0.224952 2 H 0.207317 3 C -0.433493 4 H 0.218447 5 H 0.223872 6 C -0.433475 7 H 0.223858 8 H 0.218406 9 H 0.218443 10 C -0.433475 11 H 0.223854 12 C -0.224940 13 H 0.207319 14 C -0.433483 15 H 0.218438 16 H 0.223864 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017636 2 H 0.000000 3 C 0.008826 4 H 0.000000 5 H 0.000000 6 C 0.008789 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008821 11 H 0.000000 12 C -0.017621 13 H 0.000000 14 C 0.008820 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212708 2 H 0.027459 3 C 0.084168 4 H 0.018119 5 H -0.009727 6 C 0.084465 7 H -0.009767 8 H 0.017998 9 H 0.018060 10 C 0.084176 11 H -0.009722 12 C -0.212704 13 H 0.027457 14 C 0.084397 15 H 0.018064 16 H -0.009734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185249 2 H 0.000000 3 C 0.092560 4 H 0.000000 5 H 0.000000 6 C 0.092695 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092514 11 H 0.000000 12 C -0.185247 13 H 0.000000 14 C 0.092728 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6409 ZZ= -36.8771 XY= 0.0230 XZ= 2.0249 YZ= -0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4122 YY= 3.3242 ZZ= 2.0880 XY= 0.0230 XZ= 2.0249 YZ= -0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -0.0033 ZZZ= 0.0003 XYY= 0.0001 XXY= 0.0001 XXZ= 0.0033 XZZ= -0.0021 YZZ= 0.0016 YYZ= -0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5152 YYYY= -308.2494 ZZZZ= -86.4939 XXXY= 0.1590 XXXZ= 13.2296 YYYX= 0.0513 YYYZ= -0.0322 ZZZX= 2.6527 ZZZY= -0.0074 XXYY= -111.4675 XXZZ= -73.4430 YYZZ= -68.8265 XXYZ= -0.0124 YYXZ= 4.0233 ZZXY= 0.0064 N-N= 2.317713245411D+02 E-N=-1.001883496758D+03 KE= 2.312269621567D+02 Exact polarizability: 64.160 0.023 70.932 5.812 -0.015 49.761 Approx polarizability: 63.875 0.019 69.177 7.404 -0.018 45.876 Full mass-weighted force constant matrix: Low frequencies --- -817.9800 -6.0358 -0.6802 -0.0007 -0.0006 -0.0001 Low frequencies --- 4.8016 209.5792 396.3352 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0630892 2.5586327 0.4529406 Diagonal vibrational hyperpolarizability: -0.0017805 0.0318282 -0.0002884 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9800 209.5791 396.3352 Red. masses -- 9.8854 2.2186 6.7683 Frc consts -- 3.8970 0.0574 0.6264 IR Inten -- 5.8882 1.5768 0.0000 Raman Activ -- 0.0001 0.0000 16.8547 Depolar (P) -- 0.2163 0.6982 0.3863 Depolar (U) -- 0.3557 0.8223 0.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.06 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.15 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 0.16 -0.01 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 10 6 0.43 0.06 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.03 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 -- 419.3391 421.9770 497.0039 Red. masses -- 4.3766 1.9978 1.8036 Frc consts -- 0.4534 0.2096 0.2625 IR Inten -- 0.0000 6.3570 0.0000 Raman Activ -- 17.1951 0.0000 3.8780 Depolar (P) -- 0.7500 0.4759 0.5415 Depolar (U) -- 0.8571 0.6449 0.7025 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.03 0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.03 0.36 0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 9 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.03 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1309 574.9921 876.2347 Red. masses -- 1.5771 2.6369 1.6015 Frc consts -- 0.2592 0.5136 0.7244 IR Inten -- 1.2956 0.0000 170.6212 Raman Activ -- 0.0000 36.2649 0.0977 Depolar (P) -- 0.7215 0.7496 0.7212 Depolar (U) -- 0.8382 0.8569 0.8380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.16 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.37 0.00 0.19 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.39 -0.03 0.13 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.04 -0.04 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.16 0.04 -0.04 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.39 0.03 0.13 9 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.33 -0.03 0.10 10 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 11 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.28 0.00 0.16 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 -0.33 0.03 0.10 16 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6875 905.4918 909.6931 Red. masses -- 1.3935 1.1817 1.1449 Frc consts -- 0.6310 0.5709 0.5582 IR Inten -- 1.7252 30.2246 0.0013 Raman Activ -- 9.6432 0.0000 0.7397 Depolar (P) -- 0.7218 0.7101 0.7500 Depolar (U) -- 0.8384 0.8305 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 -0.38 0.00 0.14 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.00 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 1 -0.27 0.02 0.14 -0.42 -0.02 0.17 0.20 -0.11 -0.25 5 1 0.12 -0.05 -0.03 -0.18 -0.03 0.05 -0.29 0.20 0.07 6 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.12 0.05 -0.03 0.18 -0.03 -0.05 0.29 0.19 -0.07 8 1 -0.27 -0.02 0.15 0.42 -0.02 -0.17 -0.20 -0.11 0.25 9 1 0.34 -0.02 -0.17 -0.42 -0.02 0.17 -0.21 0.11 0.26 10 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 11 1 -0.15 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 6 -0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.44 0.00 -0.18 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 0.34 0.01 -0.17 0.42 -0.02 -0.17 0.21 0.11 -0.26 16 1 -0.15 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.19 0.07 13 14 15 A A A Frequencies -- 1019.2089 1087.0325 1097.0514 Red. masses -- 1.2975 1.9484 1.2736 Frc consts -- 0.7941 1.3565 0.9031 IR Inten -- 3.4629 0.0002 38.2663 Raman Activ -- 0.0000 36.5988 0.0002 Depolar (P) -- 0.2575 0.1281 0.1221 Depolar (U) -- 0.4095 0.2271 0.2177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 3 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 4 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 5 1 -0.23 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 8 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 10 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 11 1 -0.23 0.29 0.10 0.03 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.18 -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 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4574 1135.2593 1137.4737 Red. masses -- 1.0523 1.7028 1.0262 Frc consts -- 0.7604 1.2930 0.7823 IR Inten -- 0.0002 4.3245 2.7845 Raman Activ -- 3.5623 0.0000 0.0000 Depolar (P) -- 0.7500 0.6578 0.5512 Depolar (U) -- 0.8571 0.7936 0.7107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 4 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.05 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 8 1 -0.25 0.16 -0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 9 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.05 10 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0275 1222.0764 1247.5837 Red. masses -- 1.2569 1.1710 1.2330 Frc consts -- 1.0052 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0275 12.7029 7.7077 Depolar (P) -- 0.6663 0.0871 0.7500 Depolar (U) -- 0.7997 0.1602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 4 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 5 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.07 -0.09 9 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.06 -0.09 10 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 15 1 -0.40 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 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.3491 1367.8005 1391.4330 Red. masses -- 1.3421 1.4595 1.8711 Frc consts -- 1.2700 1.6088 2.1344 IR Inten -- 6.2114 2.9456 0.0000 Raman Activ -- 0.0000 0.0002 23.9073 Depolar (P) -- 0.4168 0.3342 0.2112 Depolar (U) -- 0.5884 0.5009 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 10 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 11 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 12 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8333 1414.3394 1575.1941 Red. masses -- 1.3662 1.9607 1.4008 Frc consts -- 1.6045 2.3108 2.0479 IR Inten -- 0.0011 1.1684 4.8937 Raman Activ -- 26.0755 0.0252 0.0000 Depolar (P) -- 0.7500 0.7497 0.3410 Depolar (U) -- 0.8571 0.8570 0.5085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 3 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 4 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 -0.07 -0.19 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 6 6 0.03 -0.05 0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 7 1 0.08 -0.21 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 8 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 10 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 11 1 0.08 0.21 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.19 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9657 1677.6768 1679.4306 Red. masses -- 1.2444 1.4316 1.2230 Frc consts -- 1.8909 2.3740 2.0323 IR Inten -- 0.0000 0.2006 11.5298 Raman Activ -- 18.2784 0.0004 0.0009 Depolar (P) -- 0.7500 0.7348 0.7480 Depolar (U) -- 0.8571 0.8472 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.08 -0.33 -0.05 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 9 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 10 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 11 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -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 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6903 1731.8361 3299.1836 Red. masses -- 1.2184 2.5144 1.0605 Frc consts -- 2.0277 4.4432 6.8010 IR Inten -- 0.0005 0.0000 18.9090 Raman Activ -- 18.7724 3.2916 0.0269 Depolar (P) -- 0.7471 0.7500 0.7269 Depolar (U) -- 0.8552 0.8571 0.8419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 4 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 5 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 6 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 8 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 0.11 0.31 0.16 9 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.31 0.16 10 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.33 0.17 16 1 -0.08 -0.33 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.7110 3303.9845 3306.0970 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7928 6.8400 6.8076 IR Inten -- 0.0102 0.0014 42.2654 Raman Activ -- 48.9155 148.7214 0.0046 Depolar (P) -- 0.7500 0.2711 0.3973 Depolar (U) -- 0.8571 0.4265 0.5687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 5 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.05 0.01 0.33 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 0.05 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.33 8 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 9 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9062 3319.5084 3372.5227 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0505 7.0346 7.4693 IR Inten -- 26.6081 0.0020 6.1578 Raman Activ -- 0.0236 320.7134 0.0009 Depolar (P) -- 0.1320 0.1406 0.7311 Depolar (U) -- 0.2333 0.2465 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 11 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 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 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1434 3378.5351 3383.0454 Red. masses -- 1.1145 1.1135 1.1122 Frc consts -- 7.4938 7.4889 7.4995 IR Inten -- 0.0001 0.0001 43.3361 Raman Activ -- 124.4614 93.0752 0.0004 Depolar (P) -- 0.6459 0.7498 0.7223 Depolar (U) -- 0.7849 0.8570 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 5 1 0.06 0.03 0.36 -0.05 -0.03 -0.36 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.33 0.06 -0.03 0.39 -0.06 0.03 -0.36 8 1 0.09 0.27 0.13 0.10 0.29 0.14 -0.09 -0.27 -0.13 9 1 -0.10 0.29 -0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 10 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 11 1 -0.06 -0.03 -0.36 0.05 0.03 0.36 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.27 -0.13 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.34 -0.06 0.03 -0.39 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.15783 447.24561 730.04505 X 0.99990 0.00158 0.01383 Y -0.00158 1.00000 -0.00004 Z -0.01383 0.00002 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19366 0.11864 Rotational constants (GHZ): 4.59037 4.03524 2.47210 1 imaginary frequencies ignored. Zero-point vibrational energy 400718.0 (Joules/Mol) 95.77391 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 570.24 603.33 607.13 715.08 (Kelvin) 759.86 827.28 1260.70 1261.36 1302.80 1308.84 1466.41 1564.00 1578.41 1593.38 1633.38 1636.57 1676.21 1758.29 1794.99 1823.43 1967.96 2001.96 2031.31 2034.92 2266.35 2310.62 2413.80 2416.32 2418.14 2491.72 4746.78 4747.54 4753.69 4756.73 4772.28 4776.03 4852.30 4860.39 4860.95 4867.44 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.885 7.777 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810521D-57 -57.091236 -131.457428 Total V=0 0.129254D+14 13.111444 30.190215 Vib (Bot) 0.216217D-69 -69.665111 -160.409845 Vib (Bot) 1 0.947851D+00 -0.023260 -0.053558 Vib (Bot) 2 0.450914D+00 -0.345906 -0.796478 Vib (Bot) 3 0.418940D+00 -0.377848 -0.870027 Vib (Bot) 4 0.415482D+00 -0.381448 -0.878316 Vib (Bot) 5 0.331566D+00 -0.479430 -1.103928 Vib (Bot) 6 0.303348D+00 -0.518060 -1.192876 Vib (Bot) 7 0.266344D+00 -0.574557 -1.322967 Vib (V=0) 0.344801D+01 0.537569 1.237798 Vib (V=0) 1 0.157164D+01 0.196354 0.452122 Vib (V=0) 2 0.117329D+01 0.069407 0.159814 Vib (V=0) 3 0.115231D+01 0.061570 0.141770 Vib (V=0) 4 0.115010D+01 0.060734 0.139846 Vib (V=0) 5 0.109995D+01 0.041372 0.095262 Vib (V=0) 6 0.108482D+01 0.035359 0.081418 Vib (V=0) 7 0.106651D+01 0.027967 0.064396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128256D+06 5.108078 11.761784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006719 0.000001492 -0.000022583 2 1 0.000003768 0.000003291 -0.000000102 3 6 -0.000011338 0.000037378 0.000045101 4 1 -0.000017439 0.000015632 0.000004935 5 1 0.000005375 0.000020747 -0.000010120 6 6 0.000055260 0.000026648 0.000076579 7 1 0.000023886 0.000010439 -0.000027985 8 1 -0.000001809 -0.000026519 -0.000006677 9 1 0.000012443 -0.000025543 -0.000018512 10 6 -0.000008224 0.000032243 -0.000035799 11 1 0.000029072 -0.000005879 0.000016811 12 6 -0.000055757 -0.000038791 -0.000009443 13 1 -0.000001449 -0.000003495 0.000001179 14 6 -0.000028676 -0.000072402 -0.000043160 15 1 0.000001207 0.000017182 0.000005564 16 1 0.000000400 0.000007578 0.000024214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076579 RMS 0.000027171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051837 RMS 0.000023376 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 --- -0.06182 0.01154 0.01234 0.01440 0.01645 Eigenvalues --- 0.02153 0.02358 0.02929 0.03205 0.03729 Eigenvalues --- 0.04169 0.05069 0.05804 0.07127 0.07473 Eigenvalues --- 0.11167 0.12498 0.12652 0.13181 0.13395 Eigenvalues --- 0.14320 0.16015 0.16606 0.17545 0.18762 Eigenvalues --- 0.23823 0.27673 0.32180 0.36124 0.36854 Eigenvalues --- 0.36913 0.37929 0.39049 0.39293 0.39373 Eigenvalues --- 0.39476 0.39976 0.40948 0.47192 0.51411 Eigenvalues --- 0.52461 0.616371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00063 0.15358 -0.14384 0.00328 0.02291 R6 R7 R8 R9 R10 1 0.01537 -0.44972 -0.07136 -0.23307 -0.00460 R11 R12 R13 R14 R15 1 -0.10411 -0.01214 -0.00317 0.23315 0.45318 R16 R17 R18 R19 R20 1 0.10494 0.07875 -0.01934 -0.02290 -0.01538 R21 R22 R23 R24 R25 1 -0.15295 -0.00055 0.14395 0.00327 0.01239 A1 A2 A3 A4 A5 1 -0.02786 0.01364 0.01925 -0.08230 -0.06771 A6 A7 A8 A9 A10 1 -0.02149 0.06259 0.04829 0.01438 0.02131 A11 A12 A13 A14 A15 1 0.08171 0.06789 0.02642 -0.01756 -0.01468 A16 A17 A18 D1 D2 1 -0.04959 -0.06026 -0.01627 -0.17260 0.14869 D3 D4 D5 D6 D7 1 -0.19092 0.13037 0.10474 -0.12912 0.11482 D8 D9 D10 D11 D12 1 -0.11904 -0.17036 -0.19141 0.14974 0.12869 D13 D14 D15 D16 1 -0.11495 0.12125 -0.12784 0.10836 Angle between quadratic step and forces= 65.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037884 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62539 -0.00004 0.00000 -0.00005 -0.00005 2.62534 R3 2.62557 -0.00005 0.00000 -0.00024 -0.00024 2.62534 R4 5.24796 0.00000 0.00000 -0.00043 -0.00043 5.24753 R5 2.03336 -0.00003 0.00000 -0.00003 -0.00003 2.03333 R6 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R7 3.81703 0.00004 0.00000 0.00103 0.00103 3.81806 R8 4.52043 -0.00001 0.00000 0.00027 0.00027 4.52070 R9 4.64218 0.00003 0.00000 0.00113 0.00113 4.64331 R10 5.24608 0.00003 0.00000 0.00145 0.00145 5.24753 R11 4.51965 0.00001 0.00000 0.00105 0.00105 4.52070 R12 2.02996 0.00003 0.00000 0.00006 0.00006 2.03002 R13 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R14 4.64173 0.00005 0.00000 0.00158 0.00158 4.64331 R15 3.81690 0.00001 0.00000 0.00116 0.00116 3.81806 R16 4.52022 -0.00002 0.00000 0.00048 0.00048 4.52070 R17 4.51998 0.00001 0.00000 0.00072 0.00072 4.52070 R18 5.24764 -0.00003 0.00000 -0.00011 -0.00011 5.24753 R19 2.03335 -0.00003 0.00000 -0.00002 -0.00002 2.03333 R20 2.02999 0.00003 0.00000 0.00003 0.00003 2.03002 R21 2.62552 -0.00005 0.00000 -0.00018 -0.00018 2.62534 R22 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R23 2.62532 -0.00001 0.00000 0.00002 0.00002 2.62534 R24 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R25 2.02999 0.00002 0.00000 0.00003 0.00003 2.03002 A1 2.06283 0.00001 0.00000 -0.00001 -0.00001 2.06283 A2 2.06272 0.00003 0.00000 0.00011 0.00011 2.06283 A3 2.10315 -0.00004 0.00000 -0.00001 -0.00001 2.10314 A4 2.07714 0.00000 0.00000 -0.00006 -0.00006 2.07707 A5 2.07470 0.00000 0.00000 0.00005 0.00005 2.07474 A6 1.98648 0.00001 0.00000 0.00003 0.00003 1.98651 A7 2.07485 -0.00003 0.00000 -0.00011 -0.00011 2.07474 A8 2.07678 0.00002 0.00000 0.00030 0.00030 2.07707 A9 1.98626 0.00001 0.00000 0.00025 0.00025 1.98651 A10 1.98628 0.00003 0.00000 0.00023 0.00023 1.98651 A11 2.07704 0.00000 0.00000 0.00004 0.00004 2.07707 A12 2.07493 -0.00004 0.00000 -0.00019 -0.00019 2.07474 A13 2.06274 0.00002 0.00000 0.00008 0.00008 2.06283 A14 2.10319 -0.00005 0.00000 -0.00005 -0.00005 2.10314 A15 2.06278 0.00002 0.00000 0.00005 0.00005 2.06283 A16 2.07695 0.00001 0.00000 0.00012 0.00012 2.07707 A17 2.07469 0.00000 0.00000 0.00005 0.00005 2.07474 A18 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 D1 -0.31567 0.00000 0.00000 0.00011 0.00011 -0.31556 D2 -2.87110 -0.00002 0.00000 0.00007 0.00007 -2.87103 D3 -3.10248 0.00001 0.00000 -0.00020 -0.00020 -3.10268 D4 0.62527 -0.00002 0.00000 -0.00024 -0.00024 0.62503 D5 2.87054 0.00000 0.00000 0.00049 0.00049 2.87103 D6 0.31595 -0.00002 0.00000 -0.00039 -0.00039 0.31556 D7 -0.62581 -0.00002 0.00000 0.00078 0.00078 -0.62503 D8 3.10278 -0.00003 0.00000 -0.00010 -0.00010 3.10268 D9 0.31550 0.00000 0.00000 0.00007 0.00007 0.31556 D10 3.10236 -0.00001 0.00000 0.00032 0.00032 3.10268 D11 2.87075 -0.00001 0.00000 0.00029 0.00029 2.87103 D12 -0.62558 -0.00002 0.00000 0.00054 0.00054 -0.62503 D13 -3.10284 0.00002 0.00000 0.00015 0.00015 -3.10268 D14 0.62536 0.00000 0.00000 -0.00032 -0.00032 0.62503 D15 -0.31598 0.00001 0.00000 0.00042 0.00042 -0.31556 D16 -2.87098 -0.00001 0.00000 -0.00006 -0.00006 -2.87103 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001111 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.307540D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3894 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.7771 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,14) 2.0199 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3921 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4565 -DE/DX = 0.0 ! ! R10 R(5,12) 2.7761 -DE/DX = 0.0 ! ! R11 R(5,14) 2.3917 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R13 R(6,8) 1.076 -DE/DX = 0.0 ! ! R14 R(6,9) 2.4563 -DE/DX = 0.0 ! ! R15 R(6,10) 2.0198 -DE/DX = 0.0 ! ! R16 R(6,11) 2.392 -DE/DX = 0.0 ! ! R17 R(7,10) 2.3919 -DE/DX = 0.0 ! ! R18 R(7,12) 2.7769 -DE/DX = 0.0 ! ! R19 R(9,10) 1.076 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R21 R(10,12) 1.3894 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R24 R(14,15) 1.076 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1917 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1851 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5019 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0112 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8713 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.817 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8803 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.9906 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8045 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8057 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0054 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8848 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1865 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5041 -DE/DX = -0.0001 ! ! A15 A(13,12,14) 118.1887 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.0006 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.871 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8146 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0868 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.502 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7593 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8255 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.4699 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.1026 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -35.8563 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 177.7764 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 18.0767 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 177.7521 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 164.4818 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -35.8428 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -177.7795 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 35.8302 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -18.1046 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 15:46:43 2011.