Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_9970/Gau-10008.inp -scrdir=/var/condor/execute/dir_9970/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 10009. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 21-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- chair opt+freq 1 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 H 6 B8 4 A7 1 D6 0 C 6 B9 4 A8 1 D7 0 H 10 B10 6 A9 4 D8 0 C 10 B11 6 A10 4 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07395 B2 1.07227 B3 1.38848 B4 1.07557 B5 1.38854 B6 1.07394 B7 1.07226 B8 2.57779 B9 2.25779 B10 1.07395 B11 1.38848 B12 1.07557 B13 1.38854 B14 1.07394 B15 1.07226 A1 117.45213 A2 121.41811 A3 117.85226 A4 124.29799 A5 121.12835 A6 121.41788 A7 115.21298 A8 90.79203 A9 86.7062 A10 88.61093 A11 117.85226 A12 124.29799 A13 121.12835 A14 121.41788 D1 179.98095 D2 -0.04527 D3 -179.9367 D4 -0.06246 D5 179.98018 D6 -90.00262 D7 -91.92815 D8 -66.90887 D9 54.38188 D10 94.62622 D11 -85.26521 D12 -0.06246 D13 179.98018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6667 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.1798 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3918 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3961 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.6836 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.4768 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4311 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.6669 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.611 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.5772 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.5266 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.4604 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.5778 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.2578 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4438 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.6217 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.5202 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.6364 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.4647 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R28 R(10,11) 1.0739 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4521 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1298 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4181 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8523 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.298 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.8497 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 121.1283 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.4179 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4538 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 117.4521 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 121.4181 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.1298 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 117.8523 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 124.298 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8497 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.1283 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.4179 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4538 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.935 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0435 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0453 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9367 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -0.0625 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 179.9802 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -179.9539 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 0.0887 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -0.0453 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -179.9367 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 179.935 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0435 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -0.0625 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 179.9802 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -179.9539 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 0.0887 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.073948 3 1 0 0.951530 0.000000 -0.494325 4 6 0 -1.188536 0.000394 -0.717813 5 1 0 -1.127044 0.001453 -1.791621 6 6 0 -2.451329 0.001684 -0.140401 7 1 0 -2.573948 0.001465 0.926518 8 1 0 -3.340170 0.002255 -0.740156 9 1 0 -3.451715 -2.329501 0.317652 10 6 0 -2.512933 -2.254607 -0.195035 11 1 0 -2.538829 -2.166245 -1.265029 12 6 0 -1.308139 -2.270528 0.494958 13 1 0 -1.343721 -2.360036 1.566204 14 6 0 -0.060414 -2.176319 -0.107005 15 1 0 0.036379 -2.084344 -1.172614 16 1 0 0.842094 -2.193130 0.471736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073948 0.000000 3 H 1.072272 1.834364 0.000000 4 C 1.388479 2.150123 2.151705 0.000000 5 H 2.116633 3.079240 2.450194 1.075567 0.000000 6 C 2.455347 2.735628 3.421216 1.388543 2.116662 7 H 2.735625 2.578167 3.801025 2.150161 3.079255 8 H 3.421195 3.801015 4.298736 2.151751 2.450206 9 H 4.176339 4.232362 5.047222 3.409190 3.909792 10 C 3.381734 3.606717 4.144314 2.666900 3.091857 11 H 3.569113 4.075424 4.179619 2.610950 2.639953 12 C 2.666741 2.683609 3.352624 2.577248 3.228489 13 H 3.135020 2.760013 3.883778 3.288228 4.110787 14 C 2.179785 2.476825 2.431134 2.526623 2.952680 15 H 2.391827 3.064777 2.375304 2.460364 2.467239 16 H 2.396137 2.425201 2.398972 3.217147 3.717053 6 7 8 9 10 6 C 0.000000 7 H 1.073942 0.000000 8 H 1.072261 1.834366 0.000000 9 H 2.577792 2.564097 2.562905 0.000000 10 C 2.257794 2.520212 2.464732 1.072272 0.000000 11 H 2.443842 3.082706 2.370661 1.834364 1.073948 12 C 2.621739 2.636375 3.289407 2.151705 1.388479 13 H 3.117213 2.738493 3.858176 2.450194 2.116633 14 C 3.234391 3.482637 3.987965 3.421216 2.455347 15 H 3.406709 3.945980 3.992743 3.801025 2.735625 16 H 4.004816 4.085635 4.876446 4.298736 3.421195 11 12 13 14 15 11 H 0.000000 12 C 2.150123 0.000000 13 H 3.079240 1.075568 0.000000 14 C 2.735628 1.388543 2.116662 0.000000 15 H 2.578167 2.150161 3.079255 1.073942 0.000000 16 H 3.801015 2.151751 2.450206 1.072261 1.834366 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 1.649544 0.191963 0.266984 2 1 0 1.576144 -0.018298 1.317587 3 1 0 2.475641 -0.235839 -0.266228 4 6 0 0.709159 0.988064 -0.373152 5 1 0 0.834334 1.165256 -1.426613 6 6 0 -0.381088 1.572247 0.257835 7 1 0 -0.556229 1.430784 1.307914 8 1 0 -1.079897 2.180153 -0.282405 9 1 0 -2.526449 0.143477 0.290237 10 6 0 -1.668556 -0.212962 -0.245241 11 1 0 -1.568432 0.082463 -1.272891 12 6 0 -0.721265 -1.025173 0.363715 13 1 0 -0.873296 -1.287879 1.395567 14 6 0 0.410593 -1.518790 -0.271336 15 1 0 0.614564 -1.288931 -1.300372 16 1 0 1.113294 -2.143288 0.244375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4603414 4.0373370 2.4865985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.2078622656 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= 4899809. SCF Done: E(RHF) = -231.571663565 A.U. after 14 cycles Convg = 0.1676D-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 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= 4652682. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 47 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.41D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 68.32 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 -- -11.17622 -11.17219 -11.16986 -11.16487 -11.15580 Alpha occ. eigenvalues -- -11.15324 -1.09880 -1.02695 -0.95137 -0.87235 Alpha occ. eigenvalues -- -0.76108 -0.75681 -0.65344 -0.63843 -0.61494 Alpha occ. eigenvalues -- -0.58157 -0.54143 -0.51752 -0.50108 -0.49985 Alpha occ. eigenvalues -- -0.48624 -0.29159 -0.27733 Alpha virt. eigenvalues -- 0.13224 0.19449 0.26727 0.27435 0.28049 Alpha virt. eigenvalues -- 0.29601 0.33196 0.33903 0.36959 0.37406 Alpha virt. eigenvalues -- 0.38414 0.38930 0.42686 0.52783 0.55681 Alpha virt. eigenvalues -- 0.57516 0.61173 0.88819 0.89488 0.90964 Alpha virt. eigenvalues -- 0.94753 0.96192 1.00691 1.04697 1.05015 Alpha virt. eigenvalues -- 1.05923 1.08975 1.11815 1.14553 1.18395 Alpha virt. eigenvalues -- 1.22213 1.29349 1.30586 1.32515 1.34847 Alpha virt. eigenvalues -- 1.35652 1.37405 1.41522 1.42417 1.42870 Alpha virt. eigenvalues -- 1.48553 1.55716 1.60384 1.64326 1.72474 Alpha virt. eigenvalues -- 1.79505 1.82687 2.13970 2.18733 2.25685 Alpha virt. eigenvalues -- 2.73600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.354319 0.396696 0.391533 0.443858 -0.040096 -0.093562 2 H 0.396696 0.453663 -0.020184 -0.049553 0.001839 0.001706 3 H 0.391533 -0.020184 0.453685 -0.046724 -0.001241 0.002367 4 C 0.443858 -0.049553 -0.046724 5.357212 0.404468 0.476317 5 H -0.040096 0.001839 -0.001241 0.404468 0.454201 -0.037460 6 C -0.093562 0.001706 0.002367 0.476317 -0.037460 5.337187 7 H 0.001514 0.001413 0.000008 -0.051486 0.001864 0.399516 8 H 0.002389 0.000008 -0.000045 -0.047161 -0.001356 0.393511 9 H 0.000023 0.000001 0.000000 0.000759 -0.000001 -0.002806 10 C -0.011803 0.000321 0.000052 -0.047889 0.000380 0.038628 11 H 0.000316 0.000010 -0.000002 -0.003694 0.000617 -0.012152 12 C -0.051218 -0.002057 0.000981 -0.103465 0.000948 -0.056428 13 H 0.000357 0.000561 -0.000004 0.000742 0.000005 0.000547 14 C 0.057847 -0.011617 -0.008159 -0.072590 0.000011 -0.019436 15 H -0.017387 0.000961 -0.000470 -0.006405 0.000802 0.000632 16 H -0.007799 -0.000625 -0.001001 0.000796 0.000004 0.000132 7 8 9 10 11 12 1 C 0.001514 0.002389 0.000023 -0.011803 0.000316 -0.051218 2 H 0.001413 0.000008 0.000001 0.000321 0.000010 -0.002057 3 H 0.000008 -0.000045 0.000000 0.000052 -0.000002 0.000981 4 C -0.051486 -0.047161 0.000759 -0.047889 -0.003694 -0.103465 5 H 0.001864 -0.001356 -0.000001 0.000380 0.000617 0.000948 6 C 0.399516 0.393511 -0.002806 0.038628 -0.012152 -0.056428 7 H 0.460835 -0.020806 -0.000253 -0.009211 0.000707 -0.002861 8 H -0.020806 0.457860 -0.000515 -0.005573 -0.000665 0.000504 9 H -0.000253 -0.000515 0.454131 0.391269 -0.021085 -0.046056 10 C -0.009211 -0.005573 0.391269 5.322027 0.399118 0.471047 11 H 0.000707 -0.000665 -0.021085 0.399118 0.460770 -0.050977 12 C -0.002861 0.000504 -0.046056 0.471047 -0.050977 5.332640 13 H 0.000396 -0.000005 -0.001358 -0.037946 0.001839 0.405151 14 C 0.000497 0.000128 0.002364 -0.094147 0.001777 0.447502 15 H 0.000012 -0.000006 0.000012 0.001836 0.001373 -0.050449 16 H -0.000002 0.000000 -0.000044 0.002361 0.000007 -0.045570 13 14 15 16 1 C 0.000357 0.057847 -0.017387 -0.007799 2 H 0.000561 -0.011617 0.000961 -0.000625 3 H -0.000004 -0.008159 -0.000470 -0.001001 4 C 0.000742 -0.072590 -0.006405 0.000796 5 H 0.000005 0.000011 0.000802 0.000004 6 C 0.000547 -0.019436 0.000632 0.000132 7 H 0.000396 0.000497 0.000012 -0.000002 8 H -0.000005 0.000128 -0.000006 0.000000 9 H -0.001358 0.002364 0.000012 -0.000044 10 C -0.037946 -0.094147 0.001836 0.002361 11 H 0.001839 0.001777 0.001373 0.000007 12 C 0.405151 0.447502 -0.050449 -0.045570 13 H 0.453679 -0.038868 0.001849 -0.001313 14 C -0.038868 5.384069 0.400484 0.392184 15 H 0.001849 0.400484 0.462942 -0.020221 16 H -0.001313 0.392184 -0.020221 0.452685 Mulliken atomic charges: 1 1 C -0.426986 2 H 0.226858 3 H 0.229205 4 C -0.255185 5 H 0.215014 6 C -0.428701 7 H 0.217857 8 H 0.221733 9 H 0.223560 10 C -0.420470 11 H 0.222041 12 C -0.249691 13 H 0.214369 14 C -0.442045 15 H 0.224035 16 H 0.228404 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029077 2 H 0.000000 3 H 0.000000 4 C -0.040171 5 H 0.000000 6 C 0.010890 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.025131 11 H 0.000000 12 C -0.035322 13 H 0.000000 14 C 0.010394 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.011765 2 H 0.026997 3 H 0.049294 4 C -0.145703 5 H 0.026078 6 C -0.045002 7 H 0.023470 8 H 0.056464 9 H 0.046899 10 C 0.027450 11 H 0.023175 12 C -0.170314 13 H 0.024225 14 C -0.038933 15 H 0.027509 16 H 0.056627 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.088056 2 H 0.000000 3 H 0.000000 4 C -0.119625 5 H 0.000000 6 C 0.034932 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.097524 11 H 0.000000 12 C -0.146089 13 H 0.000000 14 C 0.045203 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.4525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1152 Y= -0.0613 Z= 0.0256 Tot= 0.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2556 YY= -43.8011 ZZ= -36.2268 XY= -5.4075 XZ= -0.9860 YZ= -1.7486 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1722 YY= -4.3733 ZZ= 3.2011 XY= -5.4075 XZ= -0.9860 YZ= -1.7486 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2369 YYY= -0.2620 ZZZ= 0.2127 XYY= -0.1053 XXY= -0.3958 XXZ= 0.3126 XZZ= 0.2350 YZZ= 0.2971 YYZ= 0.6240 XYZ= 0.3622 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -344.8894 YYYY= -362.0702 ZZZZ= -91.3473 XXXY= -22.5988 XXXZ= -7.9119 YYYX= -23.4428 YYYZ= -9.8818 ZZZX= -1.9491 ZZZY= -3.6159 XXYY= -119.5149 XXZZ= -72.9589 YYZZ= -71.3042 XXYZ= -2.8729 YYXZ= -0.3304 ZZXY= -2.6062 N-N= 2.312078622656D+02 E-N=-1.000603740021D+03 KE= 2.311706490649D+02 Exact polarizability: 79.334 -2.301 72.307 3.193 3.878 53.311 Approx polarizability: 77.723 -6.295 67.816 1.630 1.691 49.427 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017649357 -0.042394644 -0.011222436 2 1 0.000474461 0.012630814 -0.002051482 3 1 -0.000396692 0.011300793 0.000287570 4 6 -0.014874505 0.078157020 0.005419959 5 1 0.000169959 -0.000756389 -0.000097878 6 6 0.023255310 -0.028595198 -0.014042355 7 1 -0.000483656 0.011282628 -0.002496514 8 1 0.000488116 0.009888651 0.000304529 9 1 0.000561437 -0.006029673 -0.000588624 10 6 0.026149043 0.032411275 0.016547695 11 1 -0.000527640 -0.014617420 0.001702671 12 6 -0.007203862 -0.069545645 -0.007788650 13 1 -0.000090674 0.000640412 0.000086986 14 6 -0.011812539 0.036779854 0.013268222 15 1 0.001802478 -0.017695113 0.001832006 16 1 0.000138119 -0.013457365 -0.001161699 ------------------------------------------------------------------- Cartesian Forces: Max 0.078157020 RMS 0.020441000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028322422 RMS 0.008792976 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04258 0.00664 0.01113 0.01301 0.01460 Eigenvalues --- 0.01741 0.01920 0.02140 0.02173 0.02273 Eigenvalues --- 0.02345 0.02697 0.02841 0.03407 0.03756 Eigenvalues --- 0.04107 0.07168 0.10355 0.10719 0.10845 Eigenvalues --- 0.12076 0.12333 0.12385 0.12460 0.15177 Eigenvalues --- 0.15421 0.17337 0.17776 0.27760 0.36689 Eigenvalues --- 0.37079 0.37251 0.38323 0.38445 0.39065 Eigenvalues --- 0.39105 0.39507 0.39944 0.40080 0.45809 Eigenvalues --- 0.46333 0.498631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00822 -0.00504 -0.13062 0.13354 0.38324 R6 R7 R8 R9 R10 1 0.11640 0.14175 -0.01596 0.13149 0.17256 R11 R12 R13 R14 R15 1 0.00014 0.12744 -0.11748 0.02613 0.00350 R16 R17 R18 R19 R20 1 0.12323 -0.03124 0.00646 0.00188 -0.19810 R21 R22 R23 R24 R25 1 -0.35342 -0.09379 -0.10886 -0.11403 0.03196 R26 R27 R28 R29 R30 1 -0.14784 0.00603 0.00615 0.12507 -0.00042 R31 R32 R33 A1 A2 1 -0.13408 -0.00678 -0.00255 -0.02733 0.02738 A3 A4 A5 A6 A7 1 0.00004 0.02288 0.00218 -0.02508 -0.03041 A8 A9 A10 A11 A12 1 0.00218 0.02841 0.02540 0.00288 -0.02819 A13 A14 A15 A16 A17 1 -0.01916 -0.00936 0.02850 0.02992 0.00718 A18 D1 D2 D3 D4 1 -0.03690 0.10638 0.11803 -0.21168 -0.20004 D5 D6 D7 D8 D9 1 0.08658 -0.21369 0.09818 -0.20209 -0.19006 D10 D11 D12 D13 D14 1 -0.17526 0.09917 0.11398 0.10305 -0.22922 D15 D16 1 0.11791 -0.21437 RFO step: Lambda0=1.264490638D-03 Lambda=-4.18533205D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02721581 RMS(Int)= 0.00096677 Iteration 2 RMS(Cart)= 0.00081335 RMS(Int)= 0.00070981 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00070981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02947 -0.00060 0.00000 -0.00113 -0.00110 2.02836 R2 2.02630 -0.00332 0.00000 -0.00130 -0.00105 2.02525 R3 2.62385 -0.01864 0.00000 -0.01583 -0.01611 2.60774 R4 5.03941 -0.00031 0.00000 0.01549 0.01583 5.05524 R5 4.11920 -0.00361 0.00000 -0.01890 -0.01880 4.10040 R6 4.51990 -0.00202 0.00000 -0.00145 -0.00183 4.51807 R7 4.52804 0.00854 0.00000 0.04958 0.04907 4.57711 R8 5.07129 0.00037 0.00000 0.00971 0.01020 5.08148 R9 4.68052 -0.00321 0.00000 -0.01175 -0.01202 4.66850 R10 4.59418 0.00640 0.00000 0.03623 0.03570 4.62988 R11 2.03253 0.00011 0.00000 -0.00005 -0.00005 2.03248 R12 2.62397 -0.02832 0.00000 -0.00914 -0.00947 2.61450 R13 5.03971 -0.00064 0.00000 0.00058 0.00052 5.04023 R14 4.93398 0.00020 0.00000 0.02022 0.02105 4.95503 R15 4.87029 0.02527 0.00000 0.11290 0.11300 4.98329 R16 4.77463 0.00713 0.00000 0.05435 0.05452 4.82914 R17 4.64942 0.00605 0.00000 0.05067 0.05126 4.70067 R18 2.02946 -0.00074 0.00000 -0.00068 -0.00065 2.02880 R19 2.02628 -0.00450 0.00000 -0.00232 -0.00207 2.02421 R20 4.87132 0.00542 0.00000 -0.01636 -0.01691 4.85441 R21 4.26661 -0.00030 0.00000 -0.07584 -0.07554 4.19107 R22 4.61819 -0.00111 0.00000 -0.01920 -0.01967 4.59852 R23 4.95437 0.00380 0.00000 0.02200 0.02229 4.97666 R24 4.76251 -0.00435 0.00000 -0.04130 -0.04158 4.72092 R25 4.98203 0.00114 0.00000 0.02656 0.02707 5.00909 R26 4.65767 0.00978 0.00000 0.02168 0.02112 4.67879 R27 2.02630 -0.00300 0.00000 -0.00031 -0.00003 2.02627 R28 2.02947 -0.00249 0.00000 -0.00177 -0.00171 2.02776 R29 2.62385 -0.02742 0.00000 -0.00850 -0.00888 2.61497 R30 2.03253 0.00004 0.00000 -0.00034 -0.00034 2.03219 R31 2.62397 -0.01680 0.00000 -0.01498 -0.01537 2.60859 R32 2.02946 -0.00328 0.00000 -0.00270 -0.00263 2.02683 R33 2.02628 -0.00385 0.00000 -0.00209 -0.00186 2.02442 A1 2.04993 -0.00008 0.00000 -0.00033 -0.00108 2.04885 A2 2.11411 0.00067 0.00000 -0.00269 -0.00388 2.11023 A3 2.11915 -0.00059 0.00000 0.00300 0.00226 2.12140 A4 2.05691 0.00142 0.00000 0.00760 0.00761 2.06452 A5 2.16941 -0.00315 0.00000 -0.01443 -0.01544 2.15397 A6 2.05686 0.00175 0.00000 0.00691 0.00693 2.06379 A7 2.11409 0.00024 0.00000 -0.00812 -0.01017 2.10392 A8 2.11914 -0.00018 0.00000 0.00597 0.00432 2.12346 A9 2.04995 -0.00005 0.00000 0.00222 0.00061 2.05057 A10 2.04993 -0.00072 0.00000 0.00183 0.00028 2.05020 A11 2.11915 -0.00070 0.00000 0.00498 0.00336 2.12250 A12 2.11411 0.00142 0.00000 -0.00677 -0.00912 2.10499 A13 2.05691 0.00234 0.00000 0.00787 0.00782 2.06473 A14 2.16941 -0.00483 0.00000 -0.01733 -0.01823 2.15118 A15 2.05686 0.00247 0.00000 0.00938 0.00933 2.06619 A16 2.11409 -0.00210 0.00000 -0.00691 -0.00805 2.10604 A17 2.11914 0.00139 0.00000 0.00598 0.00530 2.12444 A18 2.04995 0.00071 0.00000 0.00088 0.00029 2.05024 D1 3.14046 -0.00785 0.00000 -0.04025 -0.04034 3.10011 D2 0.00076 -0.01845 0.00000 -0.08912 -0.08864 -0.08788 D3 -0.00079 0.01011 0.00000 0.04021 0.04030 0.03951 D4 -3.14049 -0.00049 0.00000 -0.00867 -0.00800 3.13470 D5 -0.00109 0.01762 0.00000 0.09789 0.09735 0.09626 D6 3.14125 0.00449 0.00000 -0.01539 -0.01604 3.12521 D7 -3.14079 0.00702 0.00000 0.04902 0.04907 -3.09172 D8 0.00155 -0.00611 0.00000 -0.06426 -0.06432 -0.06277 D9 -0.00079 -0.00629 0.00000 -0.06123 -0.06125 -0.06204 D10 -3.14049 0.00396 0.00000 -0.01160 -0.01225 3.13045 D11 3.14046 0.00812 0.00000 0.05435 0.05434 -3.08839 D12 0.00076 0.01838 0.00000 0.10398 0.10334 0.10410 D13 -0.00109 -0.01735 0.00000 -0.08377 -0.08329 -0.08438 D14 3.14125 -0.00015 0.00000 -0.00751 -0.00684 3.13440 D15 -3.14079 -0.00710 0.00000 -0.03414 -0.03425 3.10815 D16 0.00155 0.01010 0.00000 0.04212 0.04220 0.04375 Item Value Threshold Converged? Maximum Force 0.028322 0.000450 NO RMS Force 0.008793 0.000300 NO Maximum Displacement 0.088806 0.001800 NO RMS Displacement 0.027580 0.001200 NO Predicted change in Energy=-1.439948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015924 -0.009030 -0.012114 2 1 0 -0.026737 0.007242 1.061071 3 1 0 0.939888 0.019498 -0.496043 4 6 0 -1.191773 0.027429 -0.733450 5 1 0 -1.130700 0.048447 -1.807051 6 6 0 -2.445368 -0.015191 -0.149629 7 1 0 -2.550925 0.008870 0.918495 8 1 0 -3.340609 0.029774 -0.736071 9 1 0 -3.443431 -2.336978 0.310943 10 6 0 -2.498222 -2.232109 -0.184350 11 1 0 -2.503998 -2.181682 -1.256193 12 6 0 -1.303826 -2.294475 0.511622 13 1 0 -1.341896 -2.394151 1.581706 14 6 0 -0.068440 -2.176727 -0.092932 15 1 0 0.013928 -2.106104 -1.159980 16 1 0 0.841257 -2.222271 0.470992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073363 0.000000 3 H 1.071717 1.832790 0.000000 4 C 1.379955 2.139632 2.144855 0.000000 5 H 2.113723 3.073525 2.450901 1.075542 0.000000 6 C 2.433341 2.704824 3.403111 1.383533 2.116471 7 H 2.700478 2.528212 3.766537 2.139289 3.073630 8 H 3.402815 3.769877 4.287234 2.148839 2.455818 9 H 4.155901 4.210921 5.041596 3.427993 3.940162 10 C 3.336698 3.560057 4.121588 2.667177 3.115158 11 H 3.529683 4.037069 4.157327 2.622091 2.676353 12 C 2.675117 2.689006 3.376997 2.637043 3.300833 13 H 3.160264 2.787004 3.917815 3.353584 4.182650 14 C 2.169839 2.470462 2.450026 2.555473 3.002998 15 H 2.390860 3.066098 2.411721 2.487490 2.524077 16 H 2.422104 2.464210 2.443443 3.262674 3.772831 6 7 8 9 10 6 C 0.000000 7 H 1.073596 0.000000 8 H 1.071164 1.833473 0.000000 9 H 2.568842 2.582381 2.590043 0.000000 10 C 2.217820 2.498206 2.475909 1.072256 0.000000 11 H 2.433434 3.087067 2.420946 1.833730 1.073043 12 C 2.633535 2.650698 3.332770 2.149416 1.383781 13 H 3.142391 2.770579 3.904146 2.456533 2.117145 14 C 3.213291 3.458692 3.998670 3.402846 2.432132 15 H 3.382434 3.920668 3.999324 3.764339 2.697894 16 H 4.007277 4.084745 4.900684 4.289210 3.403188 11 12 13 14 15 11 H 0.000000 12 C 2.139697 0.000000 13 H 3.073970 1.075390 0.000000 14 C 2.699100 1.380409 2.115035 0.000000 15 H 2.520896 2.136869 3.072144 1.072550 0.000000 16 H 3.765042 2.146682 2.455480 1.071276 1.832495 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 1.638674 -0.092277 0.271562 2 1 0 1.521217 -0.280239 1.321793 3 1 0 2.405905 -0.634940 -0.243658 4 6 0 0.891436 0.879210 -0.362570 5 1 0 1.070723 1.058915 -1.407727 6 6 0 -0.112639 1.597092 0.262443 7 1 0 -0.292975 1.480587 1.314353 8 1 0 -0.665682 2.355987 -0.252934 9 1 0 -2.464937 0.564797 0.259555 10 6 0 -1.652288 0.085145 -0.249629 11 1 0 -1.501732 0.331012 -1.283217 12 6 0 -0.906333 -0.912354 0.353195 13 1 0 -1.121941 -1.162336 1.376663 14 6 0 0.137871 -1.561052 -0.274784 15 1 0 0.365550 -1.362431 -1.303898 16 1 0 0.703542 -2.325933 0.217767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5009061 4.0310521 2.4923826 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.6195608284 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= 4899809. SCF Done: E(RHF) = -231.586005785 A.U. after 14 cycles Convg = 0.3095D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011607839 -0.035305247 -0.008283878 2 1 0.001036002 0.010759389 -0.001740474 3 1 0.000107841 0.009255546 0.000323791 4 6 -0.010807044 0.065033568 0.002406596 5 1 0.000129958 -0.000842154 -0.000077727 6 6 0.014661282 -0.027005118 -0.009628775 7 1 -0.001387109 0.009697469 -0.002305083 8 1 -0.000186624 0.008244598 0.000058887 9 1 0.000410906 -0.004668262 -0.000648094 10 6 0.017409900 0.029680608 0.011857870 11 1 -0.001511935 -0.012527899 0.001344996 12 6 -0.004429375 -0.057533815 -0.004132590 13 1 -0.000067189 0.000754430 0.000097823 14 6 -0.006932095 0.031182421 0.010458966 15 1 0.002508108 -0.015537627 0.001084826 16 1 0.000665213 -0.011187907 -0.000817134 ------------------------------------------------------------------- Cartesian Forces: Max 0.065033568 RMS 0.016816929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019672081 RMS 0.006481931 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04271 0.00704 0.01114 0.01301 0.01459 Eigenvalues --- 0.01695 0.01928 0.02143 0.02178 0.02271 Eigenvalues --- 0.02344 0.02703 0.02872 0.03404 0.03756 Eigenvalues --- 0.04104 0.07212 0.10336 0.10697 0.10823 Eigenvalues --- 0.12053 0.12298 0.12363 0.12434 0.15167 Eigenvalues --- 0.15411 0.17328 0.17771 0.27754 0.36676 Eigenvalues --- 0.37070 0.37239 0.38310 0.38433 0.39065 Eigenvalues --- 0.39095 0.39503 0.39941 0.40079 0.45802 Eigenvalues --- 0.46298 0.500001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00826 -0.00488 -0.13053 0.13588 0.38181 R6 R7 R8 R9 R10 1 0.11677 0.14221 -0.01447 0.13121 0.17291 R11 R12 R13 R14 R15 1 0.00016 0.12810 -0.11940 0.02952 0.00519 R16 R17 R18 R19 R20 1 0.12530 -0.02851 0.00645 0.00201 -0.19862 R21 R22 R23 R24 R25 1 -0.35423 -0.09394 -0.10852 -0.11449 0.03406 R26 R27 R28 R29 R30 1 -0.14799 0.00611 0.00608 0.12599 -0.00039 R31 R32 R33 A1 A2 1 -0.13351 -0.00699 -0.00230 -0.02063 0.03501 A3 A4 A5 A6 A7 1 0.00679 0.02273 0.00296 -0.02527 -0.03899 A8 A9 A10 A11 A12 1 -0.00791 0.01872 0.01614 -0.00665 -0.03725 A13 A14 A15 A16 A17 1 -0.02012 -0.00803 0.02750 0.03765 0.01375 A18 D1 D2 D3 D4 1 -0.03025 0.10611 0.11624 -0.20975 -0.19962 D5 D6 D7 D8 D9 1 0.08717 -0.21326 0.09850 -0.20193 -0.19002 D10 D11 D12 D13 D14 1 -0.17561 0.09929 0.11370 0.10178 -0.22852 D15 D16 1 0.11751 -0.21278 RFO step: Lambda0=4.666446048D-04 Lambda=-3.26719956D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.02497683 RMS(Int)= 0.00091043 Iteration 2 RMS(Cart)= 0.00073614 RMS(Int)= 0.00068542 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00068542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02836 -0.00035 0.00000 -0.00075 -0.00072 2.02764 R2 2.02525 -0.00206 0.00000 -0.00018 0.00003 2.02529 R3 2.60774 -0.01126 0.00000 -0.00743 -0.00767 2.60007 R4 5.05524 0.00034 0.00000 0.01000 0.01023 5.06546 R5 4.10040 -0.00397 0.00000 -0.03479 -0.03465 4.06575 R6 4.51807 -0.00186 0.00000 -0.00578 -0.00617 4.51190 R7 4.57711 0.00678 0.00000 0.04237 0.04199 4.61910 R8 5.08148 0.00102 0.00000 0.01420 0.01471 5.09619 R9 4.66850 -0.00302 0.00000 -0.01898 -0.01924 4.64925 R10 4.62988 0.00484 0.00000 0.02662 0.02618 4.65606 R11 2.03248 0.00007 0.00000 -0.00016 -0.00016 2.03232 R12 2.61450 -0.01762 0.00000 -0.00440 -0.00465 2.60984 R13 5.04023 0.00002 0.00000 0.00221 0.00207 5.04230 R14 4.95503 0.00139 0.00000 0.02770 0.02849 4.98353 R15 4.98329 0.01967 0.00000 0.10602 0.10601 5.08930 R16 4.82914 0.00642 0.00000 0.05004 0.05014 4.87929 R17 4.70067 0.00634 0.00000 0.06174 0.06230 4.76297 R18 2.02880 -0.00046 0.00000 -0.00048 -0.00045 2.02835 R19 2.02421 -0.00267 0.00000 -0.00060 -0.00041 2.02380 R20 4.85441 0.00299 0.00000 -0.02010 -0.02048 4.83393 R21 4.19107 -0.00219 0.00000 -0.07311 -0.07290 4.11817 R22 4.59852 -0.00143 0.00000 -0.01915 -0.01960 4.57892 R23 4.97666 0.00368 0.00000 0.02251 0.02269 4.99935 R24 4.72092 -0.00420 0.00000 -0.04141 -0.04170 4.67923 R25 5.00909 0.00210 0.00000 0.03143 0.03190 5.04099 R26 4.67879 0.00706 0.00000 0.01854 0.01815 4.69694 R27 2.02627 -0.00174 0.00000 0.00053 0.00074 2.02701 R28 2.02776 -0.00156 0.00000 -0.00103 -0.00097 2.02678 R29 2.61497 -0.01703 0.00000 -0.00416 -0.00447 2.61049 R30 2.03219 0.00003 0.00000 -0.00034 -0.00034 2.03185 R31 2.60859 -0.01006 0.00000 -0.00681 -0.00714 2.60145 R32 2.02683 -0.00209 0.00000 -0.00157 -0.00148 2.02534 R33 2.02442 -0.00240 0.00000 -0.00075 -0.00057 2.02384 A1 2.04885 -0.00034 0.00000 -0.00123 -0.00225 2.04660 A2 2.11023 -0.00015 0.00000 -0.00530 -0.00674 2.10350 A3 2.12140 -0.00052 0.00000 0.00040 -0.00065 2.12075 A4 2.06452 0.00108 0.00000 0.00557 0.00552 2.07004 A5 2.15397 -0.00279 0.00000 -0.01311 -0.01405 2.13991 A6 2.06379 0.00138 0.00000 0.00559 0.00554 2.06933 A7 2.10392 -0.00040 0.00000 -0.00878 -0.01064 2.09328 A8 2.12346 -0.00032 0.00000 0.00054 -0.00100 2.12246 A9 2.05057 -0.00038 0.00000 -0.00183 -0.00332 2.04725 A10 2.05020 -0.00083 0.00000 -0.00187 -0.00327 2.04693 A11 2.12250 -0.00067 0.00000 0.00007 -0.00140 2.12111 A12 2.10499 0.00028 0.00000 -0.00858 -0.01067 2.09432 A13 2.06473 0.00177 0.00000 0.00634 0.00625 2.07098 A14 2.15118 -0.00389 0.00000 -0.01494 -0.01581 2.13537 A15 2.06619 0.00177 0.00000 0.00644 0.00636 2.07256 A16 2.10604 -0.00204 0.00000 -0.00762 -0.00904 2.09700 A17 2.12444 0.00083 0.00000 0.00195 0.00094 2.12538 A18 2.05024 0.00027 0.00000 -0.00004 -0.00096 2.04929 D1 3.10011 -0.00674 0.00000 -0.04339 -0.04337 3.05674 D2 -0.08788 -0.01512 0.00000 -0.09367 -0.09317 -0.18105 D3 0.03951 0.00847 0.00000 0.04841 0.04842 0.08793 D4 3.13470 0.00009 0.00000 -0.00187 -0.00137 3.13333 D5 0.09626 0.01437 0.00000 0.09688 0.09634 0.19260 D6 3.12521 0.00256 0.00000 -0.01103 -0.01143 3.11378 D7 -3.09172 0.00599 0.00000 0.04662 0.04657 -3.04515 D8 -0.06277 -0.00582 0.00000 -0.06129 -0.06120 -0.12397 D9 -0.06204 -0.00588 0.00000 -0.05781 -0.05771 -0.11975 D10 3.13045 0.00221 0.00000 -0.00760 -0.00799 3.12246 D11 -3.08839 0.00690 0.00000 0.05098 0.05083 -3.03756 D12 0.10410 0.01499 0.00000 0.10119 0.10055 0.20465 D13 -0.08438 -0.01414 0.00000 -0.08888 -0.08843 -0.17282 D14 3.13440 0.00042 0.00000 0.00065 0.00111 3.13552 D15 3.10815 -0.00605 0.00000 -0.03863 -0.03867 3.06948 D16 0.04375 0.00851 0.00000 0.05090 0.05087 0.09462 Item Value Threshold Converged? Maximum Force 0.019672 0.000450 NO RMS Force 0.006482 0.000300 NO Maximum Displacement 0.088309 0.001800 NO RMS Displacement 0.025281 0.001200 NO Predicted change in Energy=-1.167267D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028194 -0.022368 -0.023459 2 1 0 -0.048074 0.013380 1.048741 3 1 0 0.930327 0.038661 -0.498990 4 6 0 -1.196029 0.054079 -0.746934 5 1 0 -1.135266 0.095178 -1.819887 6 6 0 -2.442738 -0.031447 -0.158924 7 1 0 -2.535475 0.015705 0.909380 8 1 0 -3.341835 0.055219 -0.734288 9 1 0 -3.435557 -2.342346 0.307392 10 6 0 -2.486268 -2.210199 -0.174226 11 1 0 -2.476794 -2.196390 -1.246623 12 6 0 -1.300043 -2.317186 0.525579 13 1 0 -1.339990 -2.426758 1.594445 14 6 0 -0.072123 -2.172684 -0.079760 15 1 0 -0.000587 -2.128258 -1.148211 16 1 0 0.841870 -2.252044 0.472781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072980 0.000000 3 H 1.071735 1.831223 0.000000 4 C 1.375899 2.131644 2.140818 0.000000 5 H 2.113427 3.068828 2.452475 1.075458 0.000000 6 C 2.418358 2.682327 3.390889 1.381070 2.117621 7 H 2.675462 2.491303 3.741098 2.130484 3.068518 8 H 3.389913 3.745638 4.278668 2.145843 2.459485 9 H 4.135442 4.192146 5.037896 3.445278 3.969658 10 C 3.294155 3.519196 4.103165 2.668270 3.138179 11 H 3.495446 4.006303 4.142811 2.637169 2.716545 12 C 2.680528 2.696788 3.402103 2.693141 3.368659 13 H 3.181118 2.814447 3.951594 3.414283 4.249675 14 C 2.151502 2.460279 2.463880 2.582007 3.049838 15 H 2.387594 3.068464 2.446146 2.520457 2.585017 16 H 2.444324 2.501176 2.489878 3.310429 3.830776 6 7 8 9 10 6 C 0.000000 7 H 1.073358 0.000000 8 H 1.070948 1.831235 0.000000 9 H 2.558006 2.594792 2.615760 0.000000 10 C 2.179241 2.476141 2.485514 1.072646 0.000000 11 H 2.423062 3.089524 2.465872 1.831801 1.072528 12 C 2.645544 2.667579 3.374091 2.146780 1.381414 13 H 3.166682 2.804305 3.948493 2.460698 2.118738 14 C 3.195463 3.440284 4.010359 3.389892 2.416284 15 H 3.367405 3.905883 4.012835 3.736795 2.670950 16 H 4.014817 4.091426 4.927866 4.281576 3.390704 11 12 13 14 15 11 H 0.000000 12 C 2.130736 0.000000 13 H 3.068723 1.075210 0.000000 14 C 2.672934 1.376628 2.115421 0.000000 15 H 2.479099 2.127406 3.066801 1.071764 0.000000 16 H 3.738045 2.143553 2.459506 1.070973 1.831030 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 1.565354 -0.424741 0.274688 2 1 0 1.408898 -0.574951 1.325519 3 1 0 2.237700 -1.095235 -0.222309 4 6 0 1.079043 0.700375 -0.350382 5 1 0 1.320828 0.859065 -1.386223 6 6 0 0.204544 1.574399 0.264996 7 1 0 0.016404 1.490842 1.318428 8 1 0 -0.144471 2.458951 -0.227634 9 1 0 -2.298590 1.048380 0.233083 10 6 0 -1.573216 0.425276 -0.252862 11 1 0 -1.382727 0.611066 -1.291857 12 6 0 -1.097195 -0.727465 0.341190 13 1 0 -1.381628 -0.939840 1.356114 14 6 0 -0.183070 -1.550925 -0.276381 15 1 0 0.066802 -1.400040 -1.307631 16 1 0 0.184020 -2.439756 0.195008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5374775 4.0221520 2.4940274 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.8653207906 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= 4899809. SCF Done: E(RHF) = -231.597536865 A.U. after 14 cycles Convg = 0.3507D-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 -0.007487628 -0.028374996 -0.006027743 2 1 0.001617738 0.008768288 -0.001456631 3 1 0.000318189 0.007208460 0.000466804 4 6 -0.007555099 0.052502190 0.000756804 5 1 0.000084317 -0.000906070 -0.000087454 6 6 0.008861345 -0.023887613 -0.006243377 7 1 -0.002090003 0.008036254 -0.002001161 8 1 -0.000557130 0.006337671 0.000009618 9 1 0.000328702 -0.003285263 -0.000738364 10 6 0.011148407 0.025678645 0.008045111 11 1 -0.002330892 -0.010380769 0.001023585 12 6 -0.002435145 -0.045982823 -0.001814186 13 1 -0.000055344 0.000836210 0.000136181 14 6 -0.003838903 0.025488281 0.007918992 15 1 0.003085709 -0.013226273 0.000693240 16 1 0.000905737 -0.008812190 -0.000681418 ------------------------------------------------------------------- Cartesian Forces: Max 0.052502190 RMS 0.013491811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014596412 RMS 0.004714729 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04280 0.00773 0.01115 0.01300 0.01457 Eigenvalues --- 0.01634 0.01937 0.02145 0.02191 0.02268 Eigenvalues --- 0.02360 0.02713 0.02972 0.03398 0.03751 Eigenvalues --- 0.04099 0.07319 0.10277 0.10633 0.10751 Eigenvalues --- 0.11987 0.12197 0.12289 0.12355 0.15135 Eigenvalues --- 0.15381 0.17301 0.17760 0.27737 0.36636 Eigenvalues --- 0.37045 0.37202 0.38266 0.38401 0.39058 Eigenvalues --- 0.39072 0.39489 0.39934 0.40076 0.45781 Eigenvalues --- 0.46207 0.502541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00816 -0.00462 -0.13037 0.13803 0.38007 R6 R7 R8 R9 R10 1 0.11713 0.14272 -0.01260 0.13047 0.17316 R11 R12 R13 R14 R15 1 0.00017 0.12881 -0.12144 0.03325 0.00794 R16 R17 R18 R19 R20 1 0.12776 -0.02446 0.00639 0.00200 -0.19926 R21 R22 R23 R24 R25 1 -0.35632 -0.09457 -0.10810 -0.11557 0.03643 R26 R27 R28 R29 R30 1 -0.14783 0.00596 0.00601 0.12698 -0.00036 R31 R32 R33 A1 A2 1 -0.13285 -0.00713 -0.00193 -0.01307 0.04365 A3 A4 A5 A6 A7 1 0.01446 0.02273 0.00328 -0.02529 -0.04743 A8 A9 A10 A11 A12 1 -0.01761 0.00897 0.00691 -0.01570 -0.04599 A13 A14 A15 A16 A17 1 -0.02095 -0.00710 0.02663 0.04665 0.02152 A18 D1 D2 D3 D4 1 -0.02245 0.10488 0.11238 -0.20657 -0.19907 D5 D6 D7 D8 D9 1 0.08892 -0.21188 0.09894 -0.20186 -0.18994 D10 D11 D12 D13 D14 1 -0.17488 0.09955 0.11461 0.09857 -0.22765 D15 D16 1 0.11627 -0.20995 RFO step: Lambda0=1.242813549D-04 Lambda=-2.38936193D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.02217575 RMS(Int)= 0.00081217 Iteration 2 RMS(Cart)= 0.00060660 RMS(Int)= 0.00063080 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00063080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02764 -0.00018 0.00000 -0.00040 -0.00038 2.02726 R2 2.02529 -0.00119 0.00000 0.00056 0.00069 2.02598 R3 2.60007 -0.00616 0.00000 -0.00071 -0.00084 2.59923 R4 5.06546 0.00061 0.00000 0.00536 0.00546 5.07093 R5 4.06575 -0.00389 0.00000 -0.04617 -0.04595 4.01980 R6 4.51190 -0.00167 0.00000 -0.00740 -0.00773 4.50417 R7 4.61910 0.00509 0.00000 0.03462 0.03444 4.65354 R8 5.09619 0.00157 0.00000 0.02220 0.02261 5.11880 R9 4.64925 -0.00277 0.00000 -0.02458 -0.02482 4.62443 R10 4.65606 0.00341 0.00000 0.01788 0.01764 4.67370 R11 2.03232 0.00006 0.00000 -0.00013 -0.00013 2.03219 R12 2.60984 -0.01005 0.00000 -0.00042 -0.00051 2.60933 R13 5.04230 0.00033 0.00000 0.00351 0.00327 5.04557 R14 4.98353 0.00231 0.00000 0.03971 0.04032 5.02385 R15 5.08930 0.01460 0.00000 0.09585 0.09566 5.18496 R16 4.87929 0.00544 0.00000 0.04695 0.04694 4.92622 R17 4.76297 0.00635 0.00000 0.07796 0.07842 4.84139 R18 2.02835 -0.00025 0.00000 -0.00026 -0.00022 2.02813 R19 2.02380 -0.00130 0.00000 0.00095 0.00101 2.02481 R20 4.83393 0.00121 0.00000 -0.02566 -0.02579 4.80814 R21 4.11817 -0.00312 0.00000 -0.06923 -0.06904 4.04913 R22 4.57892 -0.00150 0.00000 -0.01708 -0.01750 4.56143 R23 4.99935 0.00319 0.00000 0.02164 0.02168 5.02104 R24 4.67923 -0.00378 0.00000 -0.03965 -0.03987 4.63935 R25 5.04099 0.00269 0.00000 0.03904 0.03934 5.08034 R26 4.69694 0.00470 0.00000 0.01159 0.01147 4.70841 R27 2.02701 -0.00086 0.00000 0.00109 0.00116 2.02817 R28 2.02678 -0.00092 0.00000 -0.00040 -0.00032 2.02646 R29 2.61049 -0.00961 0.00000 -0.00035 -0.00050 2.61000 R30 2.03185 0.00005 0.00000 -0.00019 -0.00019 2.03166 R31 2.60145 -0.00535 0.00000 -0.00004 -0.00024 2.60121 R32 2.02534 -0.00129 0.00000 -0.00079 -0.00072 2.02462 R33 2.02384 -0.00135 0.00000 0.00034 0.00043 2.02428 A1 2.04660 -0.00066 0.00000 -0.00449 -0.00574 2.04086 A2 2.10350 -0.00051 0.00000 -0.00607 -0.00762 2.09588 A3 2.12075 -0.00058 0.00000 -0.00354 -0.00480 2.11595 A4 2.07004 0.00069 0.00000 0.00260 0.00245 2.07249 A5 2.13991 -0.00213 0.00000 -0.00976 -0.01067 2.12924 A6 2.06933 0.00091 0.00000 0.00286 0.00272 2.07206 A7 2.09328 -0.00051 0.00000 -0.00618 -0.00768 2.08559 A8 2.12246 -0.00058 0.00000 -0.00536 -0.00665 2.11581 A9 2.04725 -0.00072 0.00000 -0.00661 -0.00792 2.03933 A10 2.04693 -0.00102 0.00000 -0.00668 -0.00790 2.03904 A11 2.12111 -0.00079 0.00000 -0.00543 -0.00663 2.11447 A12 2.09432 -0.00014 0.00000 -0.00632 -0.00801 2.08632 A13 2.07098 0.00118 0.00000 0.00348 0.00333 2.07431 A14 2.13537 -0.00284 0.00000 -0.01072 -0.01159 2.12378 A15 2.07256 0.00112 0.00000 0.00279 0.00265 2.07521 A16 2.09700 -0.00171 0.00000 -0.00677 -0.00835 2.08865 A17 2.12538 0.00030 0.00000 -0.00321 -0.00445 2.12093 A18 2.04929 -0.00022 0.00000 -0.00358 -0.00479 2.04449 D1 3.05674 -0.00541 0.00000 -0.04337 -0.04322 3.01352 D2 -0.18105 -0.01183 0.00000 -0.09626 -0.09584 -0.27689 D3 0.08793 0.00683 0.00000 0.05495 0.05486 0.14279 D4 3.13333 0.00041 0.00000 0.00206 0.00223 3.13556 D5 0.19260 0.01119 0.00000 0.09522 0.09484 0.28745 D6 3.11378 0.00140 0.00000 -0.00333 -0.00337 3.11042 D7 -3.04515 0.00477 0.00000 0.04234 0.04222 -3.00293 D8 -0.12397 -0.00503 0.00000 -0.05620 -0.05600 -0.17996 D9 -0.11975 -0.00505 0.00000 -0.05334 -0.05315 -0.17290 D10 3.12246 0.00114 0.00000 -0.00141 -0.00147 3.12099 D11 -3.03756 0.00542 0.00000 0.04522 0.04502 -2.99254 D12 0.20465 0.01161 0.00000 0.09715 0.09670 0.30134 D13 -0.17282 -0.01107 0.00000 -0.09271 -0.09233 -0.26515 D14 3.13552 0.00067 0.00000 0.00502 0.00515 3.14067 D15 3.06948 -0.00488 0.00000 -0.04077 -0.04066 3.02882 D16 0.09462 0.00686 0.00000 0.05696 0.05682 0.15144 Item Value Threshold Converged? Maximum Force 0.014596 0.000450 NO RMS Force 0.004715 0.000300 NO Maximum Displacement 0.085050 0.001800 NO RMS Displacement 0.022363 0.001200 NO Predicted change in Energy=-8.989607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036388 -0.038797 -0.034175 2 1 0 -0.059305 0.018299 1.036841 3 1 0 0.921936 0.056973 -0.505176 4 6 0 -1.201051 0.080630 -0.756093 5 1 0 -1.141187 0.140185 -1.828160 6 6 0 -2.443349 -0.046796 -0.166968 7 1 0 -2.531465 0.021351 0.900475 8 1 0 -3.343080 0.076574 -0.735598 9 1 0 -3.427629 -2.344556 0.307628 10 6 0 -2.477186 -2.189236 -0.166101 11 1 0 -2.461650 -2.209822 -1.238149 12 6 0 -1.296590 -2.338517 0.534962 13 1 0 -1.338651 -2.455537 1.602853 14 6 0 -0.071122 -2.165436 -0.067552 15 1 0 -0.002987 -2.151724 -1.136679 16 1 0 0.842929 -2.281049 0.478909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072782 0.000000 3 H 1.072100 1.828154 0.000000 4 C 1.375452 2.126519 2.137894 0.000000 5 H 2.114474 3.064891 2.452283 1.075388 0.000000 6 C 2.410634 2.671527 3.383828 1.380800 2.118996 7 H 2.665070 2.475920 3.728686 2.125496 3.064710 8 H 3.382235 3.732039 4.271281 2.142131 2.458876 9 H 4.115078 4.178569 5.034552 3.459867 3.995416 10 C 3.255654 3.488040 4.088332 2.670000 3.158091 11 H 3.470562 3.988905 4.138148 2.658506 2.759396 12 C 2.683418 2.708751 3.426677 2.743760 3.428186 13 H 3.196307 2.841999 3.983309 3.466367 4.306810 14 C 2.127184 2.447145 2.473213 2.606845 3.092034 15 H 2.383504 3.071866 2.476413 2.561954 2.650754 16 H 2.462549 2.532255 2.537916 3.358662 3.888659 6 7 8 9 10 6 C 0.000000 7 H 1.073240 0.000000 8 H 1.071483 1.827157 0.000000 9 H 2.544357 2.598479 2.637677 0.000000 10 C 2.142708 2.455041 2.491585 1.073260 0.000000 11 H 2.413803 3.091395 2.501416 1.827757 1.072359 12 C 2.657018 2.688400 3.411028 2.143140 1.381152 13 H 3.186637 2.837448 3.987189 2.460438 2.120465 14 C 3.182135 3.431093 4.022264 3.382157 2.408199 15 H 3.365476 3.907103 4.035146 3.721745 2.658024 16 H 4.025999 4.106738 4.955410 4.274464 3.383435 11 12 13 14 15 11 H 0.000000 12 C 2.125524 0.000000 13 H 3.064767 1.075107 0.000000 14 C 2.662122 1.376500 2.116847 0.000000 15 H 2.461442 2.121952 3.062897 1.071383 0.000000 16 H 3.724729 2.141024 2.460282 1.071203 1.828229 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 1.436749 -0.713115 0.275045 2 1 0 1.259924 -0.824239 1.327302 3 1 0 2.005332 -1.484334 -0.205926 4 6 0 1.220074 0.499851 -0.336212 5 1 0 1.516062 0.621810 -1.362845 6 6 0 0.484461 1.501432 0.265715 7 1 0 0.291884 1.454583 1.320496 8 1 0 0.347046 2.451897 -0.209479 9 1 0 -2.058973 1.457139 0.213447 10 6 0 -1.439914 0.716191 -0.255219 11 1 0 -1.233302 0.848112 -1.299183 12 6 0 -1.239171 -0.519704 0.327745 13 1 0 -1.578360 -0.679211 1.335397 14 6 0 -0.466912 -1.486601 -0.275145 15 1 0 -0.209064 -1.390080 -1.310548 16 1 0 -0.312273 -2.444007 0.179756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5628479 4.0153773 2.4910410 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.9405267192 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= 4899809. SCF Done: E(RHF) = -231.606417744 A.U. after 14 cycles Convg = 0.4509D-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 -0.005042473 -0.021637973 -0.004172996 2 1 0.001946443 0.006776478 -0.001131036 3 1 0.000447354 0.005155158 0.000555819 4 6 -0.005105525 0.040304279 0.000220445 5 1 0.000027890 -0.000829840 -0.000115922 6 6 0.005412638 -0.019486035 -0.003916007 7 1 -0.002286977 0.006352696 -0.001616414 8 1 -0.000705853 0.004350233 0.000077298 9 1 0.000200724 -0.001989693 -0.000771368 10 6 0.007041907 0.020589886 0.005279312 11 1 -0.002587994 -0.008195121 0.000756950 12 6 -0.001071758 -0.034817658 -0.000812470 13 1 -0.000068877 0.000781668 0.000163533 14 6 -0.002510084 0.019745092 0.005643415 15 1 0.003291665 -0.010774434 0.000409582 16 1 0.001010922 -0.006324734 -0.000570141 ------------------------------------------------------------------- Cartesian Forces: Max 0.040304279 RMS 0.010331929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010270256 RMS 0.003368985 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04268 0.00814 0.01114 0.01299 0.01451 Eigenvalues --- 0.01602 0.01932 0.02144 0.02198 0.02261 Eigenvalues --- 0.02394 0.02718 0.03096 0.03394 0.03743 Eigenvalues --- 0.04092 0.07307 0.10176 0.10528 0.10621 Eigenvalues --- 0.11887 0.12043 0.12179 0.12241 0.15083 Eigenvalues --- 0.15328 0.17261 0.17746 0.27706 0.36569 Eigenvalues --- 0.37005 0.37143 0.38193 0.38366 0.39010 Eigenvalues --- 0.39067 0.39470 0.39921 0.40070 0.45742 Eigenvalues --- 0.46083 0.503361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00800 -0.00421 -0.13053 0.13976 0.37879 R6 R7 R8 R9 R10 1 0.11781 0.14255 -0.01142 0.12992 0.17282 R11 R12 R13 R14 R15 1 0.00017 0.12924 -0.12394 0.03532 0.01040 R16 R17 R18 R19 R20 1 0.12953 -0.02160 0.00635 0.00167 -0.19947 R21 R22 R23 R24 R25 1 -0.35853 -0.09556 -0.10831 -0.11665 0.03729 R26 R27 R28 R29 R30 1 -0.14727 0.00551 0.00601 0.12766 -0.00035 R31 R32 R33 A1 A2 1 -0.13258 -0.00725 -0.00144 -0.00462 0.05239 A3 A4 A5 A6 A7 1 0.02286 0.02297 0.00289 -0.02495 -0.05585 A8 A9 A10 A11 A12 1 -0.02629 -0.00019 -0.00163 -0.02371 -0.05466 A13 A14 A15 A16 A17 1 -0.02148 -0.00685 0.02600 0.05602 0.03020 A18 D1 D2 D3 D4 1 -0.01351 0.10344 0.10847 -0.20320 -0.19817 D5 D6 D7 D8 D9 1 0.09033 -0.21005 0.09930 -0.20108 -0.18898 D10 D11 D12 D13 D14 1 -0.17341 0.09986 0.11542 0.09538 -0.22635 D15 D16 1 0.11497 -0.20676 RFO step: Lambda0=2.328709583D-05 Lambda=-1.61101471D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.02015256 RMS(Int)= 0.00074023 Iteration 2 RMS(Cart)= 0.00052374 RMS(Int)= 0.00057835 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00057835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02726 -0.00006 0.00000 0.00005 0.00009 2.02735 R2 2.02598 -0.00052 0.00000 0.00130 0.00134 2.02732 R3 2.59923 -0.00305 0.00000 0.00368 0.00366 2.60289 R4 5.07093 0.00055 0.00000 0.00098 0.00098 5.07191 R5 4.01980 -0.00336 0.00000 -0.05295 -0.05270 3.96709 R6 4.50417 -0.00124 0.00000 -0.00432 -0.00461 4.49956 R7 4.65354 0.00346 0.00000 0.02273 0.02272 4.67627 R8 5.11880 0.00174 0.00000 0.02897 0.02927 5.14807 R9 4.62443 -0.00227 0.00000 -0.02709 -0.02731 4.59712 R10 4.67370 0.00219 0.00000 0.00827 0.00819 4.68189 R11 2.03219 0.00007 0.00000 -0.00005 -0.00005 2.03213 R12 2.60933 -0.00537 0.00000 0.00191 0.00192 2.61125 R13 5.04557 0.00041 0.00000 0.00442 0.00413 5.04969 R14 5.02385 0.00259 0.00000 0.05075 0.05124 5.07509 R15 5.18496 0.01027 0.00000 0.08582 0.08554 5.27049 R16 4.92622 0.00418 0.00000 0.04334 0.04320 4.96943 R17 4.84139 0.00578 0.00000 0.09343 0.09380 4.93519 R18 2.02813 -0.00014 0.00000 -0.00003 0.00001 2.02814 R19 2.02481 -0.00041 0.00000 0.00201 0.00199 2.02680 R20 4.80814 0.00011 0.00000 -0.03329 -0.03328 4.77486 R21 4.04913 -0.00314 0.00000 -0.06543 -0.06521 3.98392 R22 4.56143 -0.00130 0.00000 -0.01340 -0.01379 4.54764 R23 5.02104 0.00244 0.00000 0.01874 0.01869 5.03972 R24 4.63935 -0.00304 0.00000 -0.03594 -0.03611 4.60325 R25 5.08034 0.00268 0.00000 0.04436 0.04457 5.12491 R26 4.70841 0.00283 0.00000 0.00107 0.00111 4.70952 R27 2.02817 -0.00029 0.00000 0.00142 0.00141 2.02958 R28 2.02646 -0.00053 0.00000 0.00016 0.00024 2.02670 R29 2.61000 -0.00503 0.00000 0.00192 0.00190 2.61190 R30 2.03166 0.00008 0.00000 -0.00001 -0.00001 2.03165 R31 2.60121 -0.00262 0.00000 0.00399 0.00392 2.60512 R32 2.02462 -0.00074 0.00000 0.00001 0.00008 2.02470 R33 2.02428 -0.00051 0.00000 0.00148 0.00148 2.02576 A1 2.04086 -0.00093 0.00000 -0.00916 -0.01049 2.03037 A2 2.09588 -0.00053 0.00000 -0.00597 -0.00747 2.08841 A3 2.11595 -0.00061 0.00000 -0.00725 -0.00853 2.10741 A4 2.07249 0.00041 0.00000 0.00021 -0.00001 2.07248 A5 2.12924 -0.00154 0.00000 -0.00790 -0.00884 2.12040 A6 2.07206 0.00052 0.00000 0.00056 0.00035 2.07241 A7 2.08559 -0.00047 0.00000 -0.00407 -0.00525 2.08034 A8 2.11581 -0.00061 0.00000 -0.00865 -0.00963 2.10618 A9 2.03933 -0.00092 0.00000 -0.01087 -0.01195 2.02738 A10 2.03904 -0.00111 0.00000 -0.01095 -0.01193 2.02711 A11 2.11447 -0.00073 0.00000 -0.00847 -0.00937 2.10510 A12 2.08632 -0.00029 0.00000 -0.00424 -0.00556 2.08076 A13 2.07431 0.00068 0.00000 0.00081 0.00060 2.07491 A14 2.12378 -0.00195 0.00000 -0.00790 -0.00880 2.11498 A15 2.07521 0.00066 0.00000 -0.00004 -0.00024 2.07497 A16 2.08865 -0.00123 0.00000 -0.00542 -0.00699 2.08166 A17 2.12093 -0.00008 0.00000 -0.00784 -0.00909 2.11184 A18 2.04449 -0.00065 0.00000 -0.00877 -0.01010 2.03439 D1 3.01352 -0.00399 0.00000 -0.04147 -0.04124 2.97228 D2 -0.27689 -0.00878 0.00000 -0.09751 -0.09717 -0.37406 D3 0.14279 0.00516 0.00000 0.05731 0.05711 0.19990 D4 3.13556 0.00037 0.00000 0.00128 0.00119 3.13675 D5 0.28745 0.00833 0.00000 0.09442 0.09415 0.38159 D6 3.11042 0.00088 0.00000 0.00647 0.00662 3.11704 D7 -3.00293 0.00353 0.00000 0.03838 0.03819 -2.96474 D8 -0.17996 -0.00391 0.00000 -0.04958 -0.04933 -0.22929 D9 -0.17290 -0.00393 0.00000 -0.04816 -0.04795 -0.22085 D10 3.12099 0.00069 0.00000 0.00644 0.00655 3.12754 D11 -2.99254 0.00394 0.00000 0.03913 0.03891 -2.95363 D12 0.30134 0.00856 0.00000 0.09373 0.09341 0.39475 D13 -0.26515 -0.00827 0.00000 -0.09577 -0.09543 -0.36057 D14 3.14067 0.00054 0.00000 0.00357 0.00343 -3.13908 D15 3.02882 -0.00365 0.00000 -0.04121 -0.04099 2.98782 D16 0.15144 0.00516 0.00000 0.05812 0.05787 0.20931 Item Value Threshold Converged? Maximum Force 0.010270 0.000450 NO RMS Force 0.003369 0.000300 NO Maximum Displacement 0.080182 0.001800 NO RMS Displacement 0.020266 0.001200 NO Predicted change in Energy=-6.481898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041888 -0.057070 -0.043866 2 1 0 -0.061461 0.022161 1.025853 3 1 0 0.914065 0.072499 -0.513216 4 6 0 -1.206425 0.107172 -0.760863 5 1 0 -1.147967 0.182615 -1.831978 6 6 0 -2.445681 -0.061459 -0.173311 7 1 0 -2.536004 0.026171 0.892529 8 1 0 -3.344459 0.091601 -0.738205 9 1 0 -3.420104 -2.342127 0.309899 10 6 0 -2.470080 -2.169477 -0.160354 11 1 0 -2.456300 -2.222840 -1.231423 12 6 0 -1.293457 -2.358472 0.539784 13 1 0 -1.337908 -2.478688 1.607217 14 6 0 -0.067390 -2.156169 -0.057121 15 1 0 0.004827 -2.177564 -1.125895 16 1 0 0.843455 -2.305812 0.487965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072828 0.000000 3 H 1.072811 1.822888 0.000000 4 C 1.377391 2.123799 2.135184 0.000000 5 H 2.116177 3.061608 2.450150 1.075359 0.000000 6 C 2.407280 2.670111 3.379552 1.381814 2.120097 7 H 2.665404 2.478135 3.725754 2.123217 3.061709 8 H 3.378044 3.727573 4.264506 2.138211 2.455443 9 H 4.093773 4.169284 5.029211 3.470731 4.015541 10 C 3.220550 3.465805 4.074727 2.672183 3.174058 11 H 3.454017 3.983789 4.140503 2.685622 2.803322 12 C 2.683937 2.724241 3.448417 2.789024 3.479015 13 H 3.204680 2.867324 4.009511 3.508812 4.352778 14 C 2.099295 2.432691 2.477547 2.629708 3.128526 15 H 2.381063 3.077857 2.502973 2.611589 2.719915 16 H 2.474574 2.554928 2.581417 3.403538 3.942103 6 7 8 9 10 6 C 0.000000 7 H 1.073244 0.000000 8 H 1.072537 1.821312 0.000000 9 H 2.526745 2.594210 2.650901 0.000000 10 C 2.108199 2.435935 2.492173 1.074008 0.000000 11 H 2.406508 3.094442 2.527593 1.821764 1.072485 12 C 2.666907 2.711987 3.441326 2.139099 1.382155 13 H 3.200068 2.867146 4.016670 2.457076 2.121729 14 C 3.171368 3.429066 4.031814 3.377866 2.404943 15 H 3.374953 3.922538 4.064127 3.717357 2.656595 16 H 4.036437 4.125841 4.978927 4.267431 3.379115 11 12 13 14 15 11 H 0.000000 12 C 2.123151 0.000000 13 H 3.061721 1.075101 0.000000 14 C 2.662765 1.378572 2.118550 0.000000 15 H 2.463804 2.119611 3.059986 1.071425 0.000000 16 H 3.721769 2.138189 2.457836 1.071985 1.823263 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 1.289738 -0.925225 0.272736 2 1 0 1.109505 -1.006875 1.327159 3 1 0 1.767468 -1.764364 -0.194752 4 6 0 1.310275 0.317475 -0.320965 5 1 0 1.645885 0.398565 -1.339389 6 6 0 0.695219 1.407472 0.264715 7 1 0 0.505498 1.396517 1.321000 8 1 0 0.738413 2.374120 -0.197953 9 1 0 -1.807233 1.751066 0.200511 10 6 0 -1.290433 0.927998 -0.256624 11 1 0 -1.087129 1.021543 -1.305500 12 6 0 -1.327125 -0.330371 0.313914 13 1 0 -1.700236 -0.435217 1.316729 14 6 0 -0.681723 -1.398587 -0.271606 15 1 0 -0.433897 -1.354075 -1.313024 16 1 0 -0.713979 -2.373854 0.172201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5804708 4.0119952 2.4859060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.9274566441 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= 4899809. SCF Done: E(RHF) = -231.612824746 A.U. after 13 cycles Convg = 0.8824D-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 -0.003222453 -0.015166788 -0.002540767 2 1 0.001894271 0.004818602 -0.000782734 3 1 0.000509566 0.003209168 0.000530418 4 6 -0.003311632 0.028333629 0.000163325 5 1 -0.000019291 -0.000603782 -0.000139219 6 6 0.003180068 -0.014206814 -0.002307346 7 1 -0.002045121 0.004609821 -0.001157961 8 1 -0.000657071 0.002519468 0.000131032 9 1 0.000083886 -0.000929136 -0.000681913 10 6 0.004125546 0.014819320 0.003249952 11 1 -0.002329226 -0.005936323 0.000512684 12 6 -0.000371164 -0.024077749 -0.000454760 13 1 -0.000083878 0.000581624 0.000167239 14 6 -0.001769570 0.014072378 0.003565117 15 1 0.003032269 -0.008142287 0.000174702 16 1 0.000983798 -0.003901132 -0.000429769 ------------------------------------------------------------------- Cartesian Forces: Max 0.028333629 RMS 0.007254057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006571671 RMS 0.002250954 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04243 0.00834 0.01113 0.01298 0.01443 Eigenvalues --- 0.01578 0.01921 0.02141 0.02195 0.02248 Eigenvalues --- 0.02427 0.02717 0.03186 0.03402 0.03733 Eigenvalues --- 0.04087 0.07207 0.10028 0.10379 0.10442 Eigenvalues --- 0.11765 0.11860 0.12051 0.12119 0.15009 Eigenvalues --- 0.15251 0.17212 0.17726 0.27661 0.36482 Eigenvalues --- 0.36949 0.37074 0.38110 0.38334 0.38949 Eigenvalues --- 0.39065 0.39450 0.39900 0.40061 0.45672 Eigenvalues --- 0.45959 0.503351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00779 -0.00370 -0.13084 0.14155 0.37871 R6 R7 R8 R9 R10 1 0.11886 0.14175 -0.01042 0.12981 0.17220 R11 R12 R13 R14 R15 1 0.00018 0.12965 -0.12670 0.03633 0.01143 R16 R17 R18 R19 R20 1 0.13087 -0.02001 0.00630 0.00118 -0.19897 R21 R22 R23 R24 R25 1 -0.35983 -0.09662 -0.10914 -0.11725 0.03722 R26 R27 R28 R29 R30 1 -0.14664 0.00485 0.00609 0.12828 -0.00034 R31 R32 R33 A1 A2 1 -0.13241 -0.00739 -0.00084 0.00420 0.06114 A3 A4 A5 A6 A7 1 0.03142 0.02318 0.00249 -0.02458 -0.06338 A8 A9 A10 A11 A12 1 -0.03392 -0.00851 -0.00931 -0.03066 -0.06239 A13 A14 A15 A16 A17 1 -0.02198 -0.00663 0.02533 0.06566 0.03916 A18 D1 D2 D3 D4 1 -0.00406 0.10236 0.10569 -0.20022 -0.19688 D5 D6 D7 D8 D9 1 0.09016 -0.20786 0.09894 -0.19908 -0.18681 D10 D11 D12 D13 D14 1 -0.17153 0.09963 0.11491 0.09333 -0.22467 D15 D16 1 0.11409 -0.20392 RFO step: Lambda0=4.088815918D-06 Lambda=-9.39843785D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.01898394 RMS(Int)= 0.00066882 Iteration 2 RMS(Cart)= 0.00047213 RMS(Int)= 0.00050457 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00050457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02735 0.00001 0.00000 0.00057 0.00061 2.02797 R2 2.02732 -0.00002 0.00000 0.00192 0.00190 2.02922 R3 2.60289 -0.00107 0.00000 0.00678 0.00687 2.60976 R4 5.07191 0.00039 0.00000 -0.00262 -0.00270 5.06921 R5 3.96709 -0.00261 0.00000 -0.05569 -0.05543 3.91166 R6 4.49956 -0.00073 0.00000 0.00285 0.00258 4.50213 R7 4.67627 0.00195 0.00000 0.00586 0.00599 4.68226 R8 5.14807 0.00160 0.00000 0.03454 0.03475 5.18282 R9 4.59712 -0.00165 0.00000 -0.02731 -0.02751 4.56961 R10 4.68189 0.00116 0.00000 -0.00274 -0.00270 4.67918 R11 2.03213 0.00010 0.00000 0.00010 0.00010 2.03223 R12 2.61125 -0.00252 0.00000 0.00364 0.00370 2.61495 R13 5.04969 0.00040 0.00000 0.00485 0.00452 5.05422 R14 5.07509 0.00238 0.00000 0.06078 0.06118 5.13627 R15 5.27049 0.00657 0.00000 0.07523 0.07493 5.34542 R16 4.96943 0.00287 0.00000 0.03920 0.03893 5.00836 R17 4.93519 0.00471 0.00000 0.10828 0.10858 5.04377 R18 2.02814 -0.00005 0.00000 0.00030 0.00032 2.02846 R19 2.02680 0.00007 0.00000 0.00249 0.00242 2.02922 R20 4.77486 -0.00044 0.00000 -0.04272 -0.04264 4.73221 R21 3.98392 -0.00257 0.00000 -0.06256 -0.06232 3.92160 R22 4.54764 -0.00097 0.00000 -0.00950 -0.00985 4.53779 R23 5.03972 0.00165 0.00000 0.01389 0.01378 5.05350 R24 4.60325 -0.00216 0.00000 -0.03200 -0.03212 4.57113 R25 5.12491 0.00225 0.00000 0.04736 0.04752 5.17243 R26 4.70952 0.00142 0.00000 -0.01244 -0.01232 4.69720 R27 2.02958 0.00003 0.00000 0.00146 0.00141 2.03100 R28 2.02670 -0.00028 0.00000 0.00071 0.00079 2.02749 R29 2.61190 -0.00227 0.00000 0.00358 0.00363 2.61553 R30 2.03165 0.00010 0.00000 0.00022 0.00022 2.03187 R31 2.60512 -0.00094 0.00000 0.00651 0.00653 2.61166 R32 2.02470 -0.00035 0.00000 0.00095 0.00102 2.02572 R33 2.02576 0.00011 0.00000 0.00244 0.00237 2.02812 A1 2.03037 -0.00100 0.00000 -0.01373 -0.01496 2.01541 A2 2.08841 -0.00039 0.00000 -0.00519 -0.00648 2.08193 A3 2.10741 -0.00051 0.00000 -0.01001 -0.01110 2.09631 A4 2.07248 0.00020 0.00000 -0.00197 -0.00224 2.07023 A5 2.12040 -0.00100 0.00000 -0.00671 -0.00770 2.11270 A6 2.07241 0.00021 0.00000 -0.00161 -0.00188 2.07053 A7 2.08034 -0.00035 0.00000 -0.00239 -0.00327 2.07708 A8 2.10618 -0.00047 0.00000 -0.01002 -0.01071 2.09547 A9 2.02738 -0.00090 0.00000 -0.01392 -0.01476 2.01262 A10 2.02711 -0.00101 0.00000 -0.01394 -0.01468 2.01243 A11 2.10510 -0.00051 0.00000 -0.00971 -0.01033 2.09477 A12 2.08076 -0.00029 0.00000 -0.00248 -0.00348 2.07727 A13 2.07491 0.00028 0.00000 -0.00192 -0.00218 2.07273 A14 2.11498 -0.00119 0.00000 -0.00578 -0.00673 2.10826 A15 2.07497 0.00033 0.00000 -0.00248 -0.00273 2.07223 A16 2.08166 -0.00074 0.00000 -0.00359 -0.00497 2.07669 A17 2.11184 -0.00021 0.00000 -0.01110 -0.01216 2.09968 A18 2.03439 -0.00087 0.00000 -0.01416 -0.01540 2.01899 D1 2.97228 -0.00264 0.00000 -0.03876 -0.03851 2.93377 D2 -0.37406 -0.00595 0.00000 -0.09710 -0.09683 -0.47089 D3 0.19990 0.00349 0.00000 0.05425 0.05399 0.25389 D4 3.13675 0.00018 0.00000 -0.00409 -0.00433 3.13242 D5 0.38159 0.00569 0.00000 0.09361 0.09340 0.47499 D6 3.11704 0.00067 0.00000 0.01679 0.01703 3.13407 D7 -2.96474 0.00238 0.00000 0.03523 0.03503 -2.92971 D8 -0.22929 -0.00265 0.00000 -0.04159 -0.04134 -0.27063 D9 -0.22085 -0.00270 0.00000 -0.04239 -0.04219 -0.26304 D10 3.12754 0.00051 0.00000 0.01465 0.01483 -3.14081 D11 -2.95363 0.00257 0.00000 0.03336 0.03315 -2.92049 D12 0.39475 0.00578 0.00000 0.09040 0.09017 0.48492 D13 -0.36057 -0.00569 0.00000 -0.09812 -0.09783 -0.45840 D14 -3.13908 0.00025 0.00000 -0.00399 -0.00429 3.13981 D15 2.98782 -0.00247 0.00000 -0.04115 -0.04089 2.94693 D16 0.20931 0.00346 0.00000 0.05298 0.05265 0.26196 Item Value Threshold Converged? Maximum Force 0.006572 0.000450 NO RMS Force 0.002251 0.000300 NO Maximum Displacement 0.075171 0.001800 NO RMS Displacement 0.019060 0.001200 NO Predicted change in Energy=-4.148679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045306 -0.076057 -0.052141 2 1 0 -0.054995 0.024763 1.016222 3 1 0 0.906850 0.082992 -0.522441 4 6 0 -1.211805 0.133523 -0.761074 5 1 0 -1.155177 0.222394 -1.831310 6 6 0 -2.448971 -0.075846 -0.177626 7 1 0 -2.547471 0.029933 0.886013 8 1 0 -3.346049 0.098688 -0.741429 9 1 0 -3.413550 -2.334021 0.313440 10 6 0 -2.464849 -2.150906 -0.157238 11 1 0 -2.459580 -2.235804 -1.226765 12 6 0 -1.290790 -2.376917 0.540023 13 1 0 -1.337796 -2.495347 1.607665 14 6 0 -0.062231 -2.145949 -0.049300 15 1 0 0.021720 -2.206581 -1.116252 16 1 0 0.843222 -2.322325 0.499229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073153 0.000000 3 H 1.073815 1.815494 0.000000 4 C 1.381025 2.123398 2.132650 0.000000 5 H 2.118095 3.059067 2.446329 1.075411 0.000000 6 C 2.406938 2.677034 3.377226 1.383773 2.120736 7 H 2.674360 2.495880 3.730803 2.123118 3.059309 8 H 3.376472 3.731734 4.258562 2.134619 2.450116 9 H 4.071501 4.163850 5.020608 3.477216 4.029325 10 C 3.189081 3.452236 4.061038 2.674576 3.185955 11 H 3.445717 3.990385 4.147980 2.717999 2.847750 12 C 2.682508 2.742630 3.465488 2.828675 3.521084 13 H 3.206003 2.889003 4.027856 3.540870 4.387028 14 C 2.069963 2.418135 2.476117 2.650309 3.158977 15 H 2.382427 3.087430 2.525512 2.669049 2.792187 16 H 2.477743 2.565716 2.614079 3.441321 3.987556 6 7 8 9 10 6 C 0.000000 7 H 1.073415 0.000000 8 H 1.073819 1.814118 0.000000 9 H 2.504179 2.581901 2.652429 0.000000 10 C 2.075221 2.418938 2.485653 1.074757 0.000000 11 H 2.401296 3.099213 2.543862 1.814369 1.072904 12 C 2.674198 2.737131 3.463356 2.135249 1.384077 13 H 3.205614 2.891563 4.034891 2.451489 2.122209 14 C 3.162012 3.433030 4.037438 3.376136 2.405047 15 H 3.394902 3.951178 4.098369 3.723082 2.665677 16 H 4.042689 4.144819 4.995051 4.260840 3.376932 11 12 13 14 15 11 H 0.000000 12 C 2.123092 0.000000 13 H 3.059372 1.075219 0.000000 14 C 2.672411 1.382030 2.120066 0.000000 15 H 2.483932 2.120128 3.058005 1.071966 0.000000 16 H 3.727605 2.135100 2.452633 1.073237 1.816051 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 1.154102 -1.067643 0.268202 2 1 0 0.981028 -1.134230 1.325211 3 1 0 1.561611 -1.949401 -0.189529 4 6 0 1.364565 0.170976 -0.305174 5 1 0 1.726444 0.215409 -1.316895 6 6 0 0.839415 1.318628 0.262222 7 1 0 0.659476 1.340845 1.320214 8 1 0 1.018729 2.274415 -0.193196 9 1 0 -1.584369 1.944412 0.194570 10 6 0 -1.154227 1.069156 -0.257101 11 1 0 -0.966258 1.142231 -1.310880 12 6 0 -1.376399 -0.178049 0.300382 13 1 0 -1.764534 -0.235530 1.301453 14 6 0 -0.830340 -1.313963 -0.266649 15 1 0 -0.608451 -1.315791 -1.315397 16 1 0 -1.006375 -2.276989 0.173158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911625 4.0131910 2.4800955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.8684115365 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= 4899809. SCF Done: E(RHF) = -231.616927312 A.U. after 14 cycles Convg = 0.3512D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001680544 -0.009057292 -0.001203983 2 1 0.001422942 0.002908991 -0.000443247 3 1 0.000482325 0.001537669 0.000365584 4 6 -0.001919698 0.016761622 0.000232560 5 1 -0.000042987 -0.000275732 -0.000137432 6 6 0.001601618 -0.008605629 -0.001187682 7 1 -0.001447855 0.002820204 -0.000667970 8 1 -0.000474762 0.001087879 0.000098661 9 1 -0.000010512 -0.000244848 -0.000454632 10 6 0.001971421 0.008889145 0.001759299 11 1 -0.001648071 -0.003619684 0.000285174 12 6 -0.000114859 -0.013981023 -0.000366418 13 1 -0.000077954 0.000274649 0.000142561 14 6 -0.001122380 0.008597852 0.001817169 15 1 0.002265916 -0.005271798 -0.000002032 16 1 0.000795399 -0.001822005 -0.000237611 ------------------------------------------------------------------- Cartesian Forces: Max 0.016761622 RMS 0.004300584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003485145 RMS 0.001294220 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04210 0.00843 0.01113 0.01296 0.01435 Eigenvalues --- 0.01568 0.01909 0.02137 0.02188 0.02231 Eigenvalues --- 0.02457 0.02711 0.03208 0.03420 0.03723 Eigenvalues --- 0.04083 0.07055 0.09825 0.10138 0.10280 Eigenvalues --- 0.11635 0.11675 0.11920 0.12001 0.14912 Eigenvalues --- 0.15147 0.17157 0.17705 0.27604 0.36381 Eigenvalues --- 0.36880 0.37004 0.38028 0.38306 0.38891 Eigenvalues --- 0.39063 0.39432 0.39865 0.40047 0.45554 Eigenvalues --- 0.45864 0.502711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00755 -0.00310 -0.13135 0.14350 0.37966 R6 R7 R8 R9 R10 1 0.12010 0.14067 -0.00972 0.13004 0.17152 R11 R12 R13 R14 R15 1 0.00019 0.13004 -0.12963 0.03617 0.01138 R16 R17 R18 R19 R20 1 0.13205 -0.02006 0.00623 0.00058 -0.19758 R21 R22 R23 R24 R25 1 -0.36029 -0.09779 -0.11041 -0.11741 0.03631 R26 R27 R28 R29 R30 1 -0.14565 0.00409 0.00622 0.12888 -0.00032 R31 R32 R33 A1 A2 1 -0.13236 -0.00760 -0.00012 0.01292 0.06935 A3 A4 A5 A6 A7 1 0.03963 0.02337 0.00220 -0.02416 -0.06987 A8 A9 A10 A11 A12 1 -0.04031 -0.01570 -0.01592 -0.03642 -0.06907 A13 A14 A15 A16 A17 1 -0.02242 -0.00635 0.02465 0.07494 0.04772 A18 D1 D2 D3 D4 1 0.00532 0.10154 0.10408 -0.19768 -0.19513 D5 D6 D7 D8 D9 1 0.08849 -0.20575 0.09802 -0.19622 -0.18377 D10 D11 D12 D13 D14 1 -0.16966 0.09909 0.11320 0.09247 -0.22247 D15 D16 1 0.11355 -0.20139 RFO step: Lambda0=1.211130807D-06 Lambda=-4.06115428D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.01925989 RMS(Int)= 0.00061029 Iteration 2 RMS(Cart)= 0.00046387 RMS(Int)= 0.00041348 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00041348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02797 0.00005 0.00000 0.00107 0.00111 2.02907 R2 2.02922 0.00027 0.00000 0.00231 0.00224 2.03145 R3 2.60976 0.00004 0.00000 0.00886 0.00901 2.61877 R4 5.06921 0.00024 0.00000 -0.00569 -0.00584 5.06337 R5 3.91166 -0.00173 0.00000 -0.05630 -0.05602 3.85564 R6 4.50213 -0.00031 0.00000 0.01097 0.01069 4.51282 R7 4.68226 0.00075 0.00000 -0.01515 -0.01495 4.66731 R8 5.18282 0.00119 0.00000 0.03776 0.03791 5.22073 R9 4.56961 -0.00102 0.00000 -0.02766 -0.02782 4.54180 R10 4.67918 0.00040 0.00000 -0.01564 -0.01552 4.66366 R11 2.03223 0.00011 0.00000 0.00034 0.00034 2.03257 R12 2.61495 -0.00086 0.00000 0.00515 0.00523 2.62018 R13 5.05422 0.00033 0.00000 0.00449 0.00417 5.05838 R14 5.13627 0.00175 0.00000 0.06759 0.06794 5.20421 R15 5.34542 0.00349 0.00000 0.06372 0.06343 5.40885 R16 5.00836 0.00162 0.00000 0.03387 0.03351 5.04187 R17 5.04377 0.00321 0.00000 0.12054 0.12080 5.16457 R18 2.02846 0.00003 0.00000 0.00071 0.00073 2.02919 R19 2.02922 0.00024 0.00000 0.00248 0.00238 2.03160 R20 4.73221 -0.00052 0.00000 -0.05148 -0.05138 4.68083 R21 3.92160 -0.00168 0.00000 -0.06090 -0.06064 3.86096 R22 4.53779 -0.00063 0.00000 -0.00749 -0.00779 4.53000 R23 5.05350 0.00091 0.00000 0.00722 0.00709 5.06059 R24 4.57113 -0.00130 0.00000 -0.02961 -0.02970 4.54143 R25 5.17243 0.00154 0.00000 0.04671 0.04684 5.21927 R26 4.69720 0.00050 0.00000 -0.02679 -0.02662 4.67058 R27 2.03100 0.00015 0.00000 0.00128 0.00122 2.03222 R28 2.02749 -0.00010 0.00000 0.00126 0.00133 2.02883 R29 2.61553 -0.00072 0.00000 0.00496 0.00505 2.62058 R30 2.03187 0.00011 0.00000 0.00052 0.00052 2.03239 R31 2.61166 -0.00001 0.00000 0.00794 0.00804 2.61970 R32 2.02572 -0.00007 0.00000 0.00201 0.00209 2.02782 R33 2.02812 0.00042 0.00000 0.00299 0.00287 2.03100 A1 2.01541 -0.00079 0.00000 -0.01672 -0.01770 1.99771 A2 2.08193 -0.00025 0.00000 -0.00412 -0.00510 2.07682 A3 2.09631 -0.00027 0.00000 -0.01116 -0.01194 2.08437 A4 2.07023 0.00005 0.00000 -0.00381 -0.00409 2.06614 A5 2.11270 -0.00051 0.00000 -0.00579 -0.00679 2.10591 A6 2.07053 0.00001 0.00000 -0.00365 -0.00392 2.06660 A7 2.07708 -0.00022 0.00000 -0.00108 -0.00171 2.07536 A8 2.09547 -0.00026 0.00000 -0.01034 -0.01078 2.08469 A9 2.01262 -0.00066 0.00000 -0.01532 -0.01593 1.99669 A10 2.01243 -0.00071 0.00000 -0.01531 -0.01583 1.99660 A11 2.09477 -0.00025 0.00000 -0.00999 -0.01039 2.08438 A12 2.07727 -0.00022 0.00000 -0.00110 -0.00184 2.07544 A13 2.07273 0.00000 0.00000 -0.00460 -0.00489 2.06784 A14 2.10826 -0.00054 0.00000 -0.00390 -0.00484 2.10342 A15 2.07223 0.00010 0.00000 -0.00458 -0.00484 2.06739 A16 2.07669 -0.00034 0.00000 -0.00155 -0.00264 2.07405 A17 2.09968 -0.00015 0.00000 -0.01262 -0.01336 2.08632 A18 2.01899 -0.00078 0.00000 -0.01817 -0.01915 1.99984 D1 2.93377 -0.00147 0.00000 -0.03680 -0.03656 2.89721 D2 -0.47089 -0.00340 0.00000 -0.09481 -0.09460 -0.56549 D3 0.25389 0.00192 0.00000 0.04517 0.04489 0.29878 D4 3.13242 -0.00001 0.00000 -0.01284 -0.01315 3.11927 D5 0.47499 0.00328 0.00000 0.09165 0.09150 0.56649 D6 3.13407 0.00049 0.00000 0.02594 0.02622 -3.12290 D7 -2.92971 0.00136 0.00000 0.03361 0.03342 -2.89629 D8 -0.27063 -0.00143 0.00000 -0.03209 -0.03186 -0.30249 D9 -0.26304 -0.00150 0.00000 -0.03562 -0.03545 -0.29849 D10 -3.14081 0.00039 0.00000 0.02152 0.02171 -3.11910 D11 -2.92049 0.00140 0.00000 0.02907 0.02888 -2.89161 D12 0.48492 0.00329 0.00000 0.08621 0.08604 0.57096 D13 -0.45840 -0.00334 0.00000 -0.09976 -0.09955 -0.55795 D14 3.13981 -0.00003 0.00000 -0.01593 -0.01630 3.12351 D15 2.94693 -0.00144 0.00000 -0.04263 -0.04240 2.90453 D16 0.26196 0.00187 0.00000 0.04119 0.04086 0.30282 Item Value Threshold Converged? Maximum Force 0.003485 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.071991 0.001800 NO RMS Displacement 0.019340 0.001200 NO Predicted change in Energy=-2.062896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046925 -0.095010 -0.059163 2 1 0 -0.040601 0.025607 1.007762 3 1 0 0.900717 0.086254 -0.533230 4 6 0 -1.216939 0.159127 -0.756950 5 1 0 -1.162681 0.260490 -1.826378 6 6 0 -2.452749 -0.090348 -0.179859 7 1 0 -2.564389 0.031833 0.881111 8 1 0 -3.347640 0.097680 -0.745196 9 1 0 -3.408291 -2.320704 0.318057 10 6 0 -2.461710 -2.133330 -0.156669 11 1 0 -2.470528 -2.248056 -1.224094 12 6 0 -1.288819 -2.393446 0.535967 13 1 0 -1.338473 -2.506494 1.604353 14 6 0 -0.056585 -2.135250 -0.044307 15 1 0 0.046695 -2.238701 -1.107377 16 1 0 0.842144 -2.327109 0.512990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073740 0.000000 3 H 1.074998 1.806769 0.000000 4 C 1.385793 2.125042 2.130687 0.000000 5 H 2.119986 3.057218 2.441352 1.075591 0.000000 6 C 2.408854 2.691161 3.376654 1.386542 2.120940 7 H 2.690321 2.526971 3.743031 2.124869 3.057379 8 H 3.376756 3.743602 4.253656 2.131619 2.443257 9 H 4.049049 4.161995 5.008561 3.479544 4.037812 10 C 3.161557 3.446545 4.046512 2.676780 3.194648 11 H 3.444782 4.006902 4.158315 2.753949 2.892406 12 C 2.679420 2.762689 3.476515 2.862242 3.555272 13 H 3.201662 2.907219 4.038016 3.563152 4.411010 14 C 2.040317 2.403415 2.467904 2.668041 3.184147 15 H 2.388081 3.099762 2.542521 2.732975 2.868015 16 H 2.469833 2.561115 2.631032 3.468997 4.023386 6 7 8 9 10 6 C 0.000000 7 H 1.073801 0.000000 8 H 1.075076 1.806292 0.000000 9 H 2.476989 2.561959 2.642493 0.000000 10 C 2.043134 2.403219 2.471567 1.075403 0.000000 11 H 2.397175 3.104608 2.549734 1.806352 1.073608 12 C 2.677947 2.761916 3.476468 2.131886 1.386751 13 H 3.203558 2.910163 4.042134 2.444017 2.121817 14 C 3.153030 3.441181 4.038349 3.376334 2.407749 15 H 3.423877 3.990886 4.136588 3.738384 2.684594 16 H 4.042211 4.159879 5.001692 4.254908 3.376603 11 12 13 14 15 11 H 0.000000 12 C 2.124945 0.000000 13 H 3.057523 1.075497 0.000000 14 C 2.689190 1.386284 2.121117 0.000000 15 H 2.519945 2.123234 3.056776 1.073074 0.000000 16 H 3.741325 2.132119 2.445066 1.074758 1.807248 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 1.038101 -1.163145 0.261927 2 1 0 0.876376 -1.228172 1.321424 3 1 0 1.390586 -2.072043 -0.191151 4 6 0 1.398193 0.056382 -0.288990 5 1 0 1.777950 0.070667 -1.295208 6 6 0 0.936636 1.243569 0.258780 7 1 0 0.771233 1.296610 1.318439 8 1 0 1.214187 2.177952 -0.194743 9 1 0 -1.397200 2.070992 0.195112 10 6 0 -1.038714 1.163453 -0.256942 11 1 0 -0.871325 1.231250 -1.315251 12 6 0 -1.403061 -0.058893 0.287303 13 1 0 -1.793543 -0.078206 1.289223 14 6 0 -0.932473 -1.241947 -0.261068 15 1 0 -0.748951 -1.285721 -1.317425 16 1 0 -1.211400 -2.179842 0.183519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5950955 4.0207308 2.4747165 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7991997220 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= 4899809. SCF Done: E(RHF) = -231.618966823 A.U. after 14 cycles Convg = 0.1717D-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 -0.000378280 -0.003454642 -0.000251556 2 1 0.000616163 0.001090035 -0.000138914 3 1 0.000330734 0.000338729 0.000092299 4 6 -0.000747530 0.005987116 0.000173850 5 1 -0.000034762 0.000035418 -0.000090399 6 6 0.000421920 -0.003175116 -0.000383972 7 1 -0.000607510 0.001067868 -0.000211433 8 1 -0.000243272 0.000215901 -0.000013219 9 1 -0.000094737 0.000012202 -0.000129793 10 6 0.000443217 0.003234722 0.000651414 11 1 -0.000678254 -0.001337293 0.000084456 12 6 -0.000089711 -0.004894563 -0.000287269 13 1 -0.000040001 -0.000025995 0.000084371 14 6 -0.000384923 0.003446722 0.000532363 15 1 0.001050632 -0.002149610 -0.000096911 16 1 0.000436315 -0.000391492 -0.000015288 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987116 RMS 0.001569797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001382775 RMS 0.000477919 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04175 0.00846 0.01114 0.01293 0.01433 Eigenvalues --- 0.01573 0.01900 0.02131 0.02179 0.02212 Eigenvalues --- 0.02481 0.02699 0.03186 0.03420 0.03712 Eigenvalues --- 0.04078 0.06878 0.09576 0.09832 0.10141 Eigenvalues --- 0.11496 0.11516 0.11804 0.11893 0.14798 Eigenvalues --- 0.15024 0.17100 0.17682 0.27537 0.36272 Eigenvalues --- 0.36813 0.36931 0.37960 0.38282 0.38843 Eigenvalues --- 0.39062 0.39417 0.39808 0.40026 0.45402 Eigenvalues --- 0.45793 0.501501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00729 -0.00246 -0.13210 0.14562 0.38144 R6 R7 R8 R9 R10 1 0.12127 0.13985 -0.00942 0.13049 0.17112 R11 R12 R13 R14 R15 1 0.00019 0.13042 -0.13262 0.03479 0.01063 R16 R17 R18 R19 R20 1 0.13330 -0.02200 0.00611 -0.00008 -0.19521 R21 R22 R23 R24 R25 1 -0.36006 -0.09909 -0.11191 -0.11717 0.03473 R26 R27 R28 R29 R30 1 -0.14400 0.00326 0.00640 0.12946 -0.00031 R31 R32 R33 A1 A2 1 -0.13243 -0.00792 0.00068 0.02103 0.07647 A3 A4 A5 A6 A7 1 0.04694 0.02355 0.00210 -0.02369 -0.07529 A8 A9 A10 A11 A12 1 -0.04547 -0.02165 -0.02139 -0.04106 -0.07470 A13 A14 A15 A16 A17 1 -0.02277 -0.00593 0.02397 0.08331 0.05525 A18 D1 D2 D3 D4 1 0.01403 0.10097 0.10357 -0.19547 -0.19288 D5 D6 D7 D8 D9 1 0.08559 -0.20410 0.09669 -0.19301 -0.18028 D10 D11 D12 D13 D14 1 -0.16810 0.09847 0.11065 0.09280 -0.21956 D15 D16 1 0.11340 -0.19896 RFO step: Lambda0=7.439477938D-07 Lambda=-6.90163680D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01369371 RMS(Int)= 0.00023768 Iteration 2 RMS(Cart)= 0.00020056 RMS(Int)= 0.00013425 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02907 0.00006 0.00000 0.00094 0.00095 2.03003 R2 2.03145 0.00032 0.00000 0.00165 0.00160 2.03305 R3 2.61877 0.00043 0.00000 0.00650 0.00659 2.62536 R4 5.06337 0.00011 0.00000 -0.00488 -0.00497 5.05840 R5 3.85564 -0.00079 0.00000 -0.03612 -0.03599 3.81965 R6 4.51282 -0.00011 0.00000 0.00938 0.00925 4.52207 R7 4.66731 0.00006 0.00000 -0.02331 -0.02321 4.64410 R8 5.22073 0.00057 0.00000 0.02518 0.02522 5.24594 R9 4.54180 -0.00043 0.00000 -0.01980 -0.01984 4.52195 R10 4.66366 -0.00001 0.00000 -0.01920 -0.01911 4.64455 R11 2.03257 0.00009 0.00000 0.00047 0.00047 2.03304 R12 2.62018 0.00000 0.00000 0.00454 0.00459 2.62477 R13 5.05838 0.00021 0.00000 0.00136 0.00124 5.05962 R14 5.20421 0.00079 0.00000 0.04292 0.04303 5.24724 R15 5.40885 0.00102 0.00000 0.03231 0.03217 5.44103 R16 5.04187 0.00054 0.00000 0.01716 0.01700 5.05887 R17 5.16457 0.00138 0.00000 0.08149 0.08157 5.24614 R18 2.02919 0.00007 0.00000 0.00074 0.00075 2.02994 R19 2.03160 0.00021 0.00000 0.00145 0.00139 2.03299 R20 4.68083 -0.00022 0.00000 -0.03586 -0.03581 4.64502 R21 3.86096 -0.00068 0.00000 -0.03979 -0.03968 3.82128 R22 4.53000 -0.00031 0.00000 -0.00745 -0.00754 4.52246 R23 5.06059 0.00030 0.00000 -0.00070 -0.00077 5.05982 R24 4.54143 -0.00051 0.00000 -0.01983 -0.01987 4.52156 R25 5.21927 0.00066 0.00000 0.02702 0.02706 5.24633 R26 4.67058 0.00006 0.00000 -0.02491 -0.02482 4.64576 R27 2.03222 0.00015 0.00000 0.00076 0.00073 2.03294 R28 2.02883 0.00002 0.00000 0.00110 0.00112 2.02994 R29 2.62058 0.00001 0.00000 0.00425 0.00431 2.62489 R30 2.03239 0.00009 0.00000 0.00062 0.00062 2.03301 R31 2.61970 0.00034 0.00000 0.00562 0.00569 2.62539 R32 2.02782 0.00011 0.00000 0.00202 0.00207 2.02988 R33 2.03100 0.00039 0.00000 0.00208 0.00202 2.03302 A1 1.99771 -0.00033 0.00000 -0.01098 -0.01125 1.98646 A2 2.07682 -0.00013 0.00000 -0.00168 -0.00194 2.07488 A3 2.08437 -0.00003 0.00000 -0.00688 -0.00706 2.07731 A4 2.06614 -0.00003 0.00000 -0.00327 -0.00335 2.06280 A5 2.10591 -0.00007 0.00000 -0.00261 -0.00300 2.10291 A6 2.06660 -0.00008 0.00000 -0.00355 -0.00362 2.06298 A7 2.07536 -0.00009 0.00000 -0.00032 -0.00052 2.07485 A8 2.08469 -0.00007 0.00000 -0.00682 -0.00693 2.07776 A9 1.99669 -0.00026 0.00000 -0.00973 -0.00992 1.98677 A10 1.99660 -0.00027 0.00000 -0.00975 -0.00992 1.98668 A11 2.08438 -0.00004 0.00000 -0.00654 -0.00665 2.07773 A12 2.07544 -0.00012 0.00000 -0.00033 -0.00056 2.07488 A13 2.06784 -0.00012 0.00000 -0.00458 -0.00467 2.06317 A14 2.10342 -0.00002 0.00000 -0.00061 -0.00097 2.10245 A15 2.06739 -0.00005 0.00000 -0.00413 -0.00421 2.06318 A16 2.07405 -0.00007 0.00000 0.00071 0.00038 2.07443 A17 2.08632 -0.00004 0.00000 -0.00843 -0.00861 2.07771 A18 1.99984 -0.00038 0.00000 -0.01283 -0.01311 1.98673 D1 2.89721 -0.00052 0.00000 -0.02421 -0.02412 2.87309 D2 -0.56549 -0.00117 0.00000 -0.05785 -0.05781 -0.62330 D3 0.29878 0.00057 0.00000 0.01837 0.01827 0.31705 D4 3.11927 -0.00008 0.00000 -0.01528 -0.01542 3.10385 D5 0.56649 0.00115 0.00000 0.05629 0.05626 0.62275 D6 -3.12290 0.00024 0.00000 0.01981 0.01993 -3.10296 D7 -2.89629 0.00051 0.00000 0.02269 0.02262 -2.87367 D8 -0.30249 -0.00040 0.00000 -0.01379 -0.01371 -0.31620 D9 -0.29849 -0.00045 0.00000 -0.01759 -0.01753 -0.31602 D10 -3.11910 0.00020 0.00000 0.01580 0.01589 -3.10322 D11 -2.89161 0.00049 0.00000 0.01839 0.01831 -2.87330 D12 0.57096 0.00114 0.00000 0.05178 0.05173 0.62269 D13 -0.55795 -0.00123 0.00000 -0.06460 -0.06459 -0.62254 D14 3.12351 -0.00012 0.00000 -0.01924 -0.01940 3.10411 D15 2.90453 -0.00056 0.00000 -0.03115 -0.03108 2.87345 D16 0.30282 0.00055 0.00000 0.01421 0.01410 0.31692 Item Value Threshold Converged? Maximum Force 0.001383 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.046632 0.001800 NO RMS Displacement 0.013735 0.001200 NO Predicted change in Energy=-3.574612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046600 -0.106761 -0.063588 2 1 0 -0.026303 0.024854 1.002371 3 1 0 0.897845 0.082627 -0.542752 4 6 0 -1.220056 0.174203 -0.752180 5 1 0 -1.167975 0.285166 -1.821011 6 6 0 -2.455697 -0.100171 -0.180210 7 1 0 -2.577842 0.031344 0.878888 8 1 0 -3.348685 0.093259 -0.748130 9 1 0 -3.406124 -2.310716 0.321915 10 6 0 -2.461659 -2.122169 -0.157414 11 1 0 -2.482001 -2.253905 -1.223311 12 6 0 -1.288207 -2.402436 0.530967 13 1 0 -1.339691 -2.513175 1.599837 14 6 0 -0.052748 -2.127910 -0.042116 15 1 0 0.068268 -2.259994 -1.101242 16 1 0 0.840700 -2.321674 0.524993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074245 0.000000 3 H 1.075845 1.801331 0.000000 4 C 1.389281 2.127393 2.130200 0.000000 5 H 2.121232 3.056577 2.437741 1.075837 0.000000 6 C 2.411927 2.704826 3.378031 1.388971 2.121071 7 H 2.704538 2.554534 3.755542 2.127058 3.056404 8 H 3.378221 3.755949 4.251507 2.130171 2.437908 9 H 4.036389 4.164265 4.999989 3.479569 4.042282 10 C 3.146933 3.447575 4.036815 2.677434 3.199443 11 H 3.447661 4.022046 4.164841 2.776721 2.920752 12 C 2.676791 2.776033 3.479545 2.879268 3.573439 13 H 3.198421 2.919511 4.041713 3.573276 4.422940 14 C 2.021272 2.392915 2.457791 2.677036 3.198615 15 H 2.392976 3.107195 2.547151 2.776138 2.919625 16 H 2.457553 2.546719 2.631351 3.479553 4.041550 6 7 8 9 10 6 C 0.000000 7 H 1.074199 0.000000 8 H 1.075814 1.801449 0.000000 9 H 2.458038 2.545882 2.631994 0.000000 10 C 2.022135 2.392705 2.458431 1.075788 0.000000 11 H 2.393182 3.106572 2.546786 1.801375 1.074199 12 C 2.677541 2.776237 3.479965 2.130185 1.389032 13 H 3.199472 2.920165 4.042586 2.438077 2.121233 14 C 3.147214 3.447713 4.036737 3.378026 2.411675 15 H 3.447250 4.021572 4.163899 3.754910 2.703764 16 H 4.037155 4.165137 5.000369 4.251691 3.378026 11 12 13 14 15 11 H 0.000000 12 C 2.127133 0.000000 13 H 3.056510 1.075823 0.000000 14 C 2.704138 1.389297 2.121475 0.000000 15 H 2.553196 2.127068 3.056513 1.074169 0.000000 16 H 3.755197 2.130447 2.438456 1.075829 1.801415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976074 -1.206889 0.257090 2 1 0 0.821372 -1.277913 1.317762 3 1 0 1.298775 -2.127057 -0.197439 4 6 0 1.412517 -0.001428 -0.278151 5 1 0 1.802917 -0.002189 -1.280653 6 6 0 0.979202 1.205036 0.256565 7 1 0 0.824204 1.276620 1.317110 8 1 0 1.303289 2.124447 -0.198438 9 1 0 -1.298644 2.126972 0.198212 10 6 0 -0.976709 1.206790 -0.256699 11 1 0 -0.822142 1.277855 -1.317341 12 6 0 -1.412424 0.001344 0.278524 13 1 0 -1.802610 0.001507 1.281095 14 6 0 -0.978671 -1.204884 -0.257216 15 1 0 -0.824231 -1.275340 -1.317887 16 1 0 -1.302859 -2.124717 0.196897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916931 4.0316010 2.4715919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7548283061 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= 4899809. SCF Done: E(RHF) = -231.619321674 A.U. after 13 cycles Convg = 0.1713D-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 0.000036522 -0.000240043 0.000037305 2 1 -0.000018064 0.000048156 -0.000013384 3 1 0.000087314 -0.000000370 -0.000065521 4 6 -0.000023491 -0.000019357 0.000021988 5 1 -0.000001635 0.000078883 -0.000000903 6 6 0.000038082 -0.000024893 0.000076677 7 1 -0.000011774 0.000054973 0.000006549 8 1 -0.000083386 -0.000004157 -0.000082564 9 1 -0.000110248 -0.000012943 0.000083819 10 6 0.000035125 -0.000003350 0.000004164 11 1 0.000004636 -0.000025200 -0.000011620 12 6 -0.000043325 -0.000007217 -0.000129050 13 1 0.000006658 -0.000063932 0.000000742 14 6 -0.000020578 0.000294680 0.000033314 15 1 0.000030617 -0.000054184 -0.000039437 16 1 0.000073548 -0.000021045 0.000077921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294680 RMS 0.000073244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109407 RMS 0.000045078 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04152 0.00846 0.01115 0.01291 0.01440 Eigenvalues --- 0.01575 0.01895 0.02126 0.02172 0.02202 Eigenvalues --- 0.02495 0.02691 0.03159 0.03407 0.03710 Eigenvalues --- 0.04074 0.06758 0.09411 0.09629 0.10059 Eigenvalues --- 0.11402 0.11439 0.11741 0.11835 0.14725 Eigenvalues --- 0.14944 0.17062 0.17662 0.27491 0.36202 Eigenvalues --- 0.36777 0.36881 0.37929 0.38269 0.38823 Eigenvalues --- 0.39062 0.39409 0.39758 0.40007 0.45301 Eigenvalues --- 0.45752 0.500381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00717 -0.00204 -0.13289 0.14721 0.38378 R6 R7 R8 R9 R10 1 0.12168 0.14037 -0.00991 0.13136 0.17168 R11 R12 R13 R14 R15 1 0.00019 0.13059 -0.13439 0.03235 0.00940 R16 R17 R18 R19 R20 1 0.13394 -0.02599 0.00600 -0.00051 -0.19237 R21 R22 R23 R24 R25 1 -0.35883 -0.09969 -0.11277 -0.11632 0.03295 R26 R27 R28 R29 R30 1 -0.14189 0.00275 0.00652 0.12975 -0.00033 R31 R32 R33 A1 A2 1 -0.13271 -0.00823 0.00124 0.02569 0.08004 A3 A4 A5 A6 A7 1 0.05089 0.02374 0.00226 -0.02332 -0.07821 A8 A9 A10 A11 A12 1 -0.04810 -0.02468 -0.02419 -0.04344 -0.07776 A13 A14 A15 A16 A17 1 -0.02283 -0.00549 0.02363 0.08783 0.05937 A18 D1 D2 D3 D4 1 0.01917 0.10132 0.10507 -0.19453 -0.19078 D5 D6 D7 D8 D9 1 0.08216 -0.20385 0.09526 -0.19076 -0.17768 D10 D11 D12 D13 D14 1 -0.16767 0.09779 0.10780 0.09506 -0.21679 D15 D16 1 0.11430 -0.19755 RFO step: Lambda0=2.698056398D-07 Lambda=-1.72498840D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105416 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R2 2.03305 0.00011 0.00000 0.00024 0.00024 2.03329 R3 2.62536 0.00008 0.00000 0.00000 0.00001 2.62537 R4 5.05840 0.00000 0.00000 0.00042 0.00042 5.05882 R5 3.81965 -0.00010 0.00000 -0.00110 -0.00110 3.81855 R6 4.52207 -0.00006 0.00000 -0.00099 -0.00099 4.52108 R7 4.64410 0.00002 0.00000 -0.00054 -0.00054 4.64357 R8 5.24594 0.00005 0.00000 0.00204 0.00204 5.24798 R9 4.52195 -0.00005 0.00000 -0.00083 -0.00083 4.52113 R10 4.64455 -0.00001 0.00000 -0.00099 -0.00099 4.64357 R11 2.03304 0.00001 0.00000 0.00005 0.00005 2.03309 R12 2.62477 0.00007 0.00000 0.00065 0.00065 2.62542 R13 5.05962 0.00002 0.00000 -0.00113 -0.00113 5.05849 R14 5.24724 0.00002 0.00000 -0.00008 -0.00008 5.24716 R15 5.44103 -0.00006 0.00000 -0.00013 -0.00013 5.44089 R16 5.05887 -0.00002 0.00000 -0.00015 -0.00015 5.05872 R17 5.24614 0.00005 0.00000 0.00175 0.00175 5.24789 R18 2.02994 0.00000 0.00000 0.00008 0.00008 2.03002 R19 2.03299 0.00010 0.00000 0.00022 0.00022 2.03322 R20 4.64502 0.00005 0.00000 -0.00129 -0.00129 4.64373 R21 3.82128 -0.00002 0.00000 -0.00304 -0.00304 3.81825 R22 4.52246 -0.00002 0.00000 -0.00186 -0.00186 4.52060 R23 5.05982 -0.00002 0.00000 -0.00115 -0.00115 5.05867 R24 4.52156 0.00000 0.00000 -0.00084 -0.00084 4.52071 R25 5.24633 0.00003 0.00000 0.00116 0.00116 5.24749 R26 4.64576 0.00002 0.00000 -0.00202 -0.00202 4.64374 R27 2.03294 0.00011 0.00000 0.00026 0.00026 2.03321 R28 2.02994 0.00002 0.00000 0.00007 0.00007 2.03001 R29 2.62489 0.00001 0.00000 0.00054 0.00054 2.62543 R30 2.03301 0.00001 0.00000 0.00007 0.00007 2.03308 R31 2.62539 0.00005 0.00000 -0.00002 -0.00002 2.62537 R32 2.02988 0.00007 0.00000 0.00015 0.00015 2.03004 R33 2.03302 0.00010 0.00000 0.00025 0.00025 2.03327 A1 1.98646 0.00004 0.00000 0.00011 0.00011 1.98657 A2 2.07488 -0.00007 0.00000 -0.00021 -0.00021 2.07467 A3 2.07731 0.00001 0.00000 -0.00015 -0.00015 2.07717 A4 2.06280 -0.00001 0.00000 0.00003 0.00003 2.06282 A5 2.10291 0.00003 0.00000 0.00029 0.00028 2.10319 A6 2.06298 -0.00001 0.00000 -0.00022 -0.00022 2.06277 A7 2.07485 -0.00001 0.00000 -0.00021 -0.00021 2.07464 A8 2.07776 -0.00001 0.00000 -0.00063 -0.00063 2.07713 A9 1.98677 0.00002 0.00000 -0.00024 -0.00024 1.98652 A10 1.98668 0.00002 0.00000 -0.00022 -0.00022 1.98646 A11 2.07773 0.00001 0.00000 -0.00052 -0.00052 2.07720 A12 2.07488 -0.00002 0.00000 -0.00028 -0.00028 2.07460 A13 2.06317 -0.00004 0.00000 -0.00032 -0.00032 2.06285 A14 2.10245 0.00009 0.00000 0.00064 0.00064 2.10308 A15 2.06318 -0.00005 0.00000 -0.00029 -0.00029 2.06289 A16 2.07443 -0.00001 0.00000 0.00031 0.00031 2.07474 A17 2.07771 -0.00003 0.00000 -0.00056 -0.00056 2.07715 A18 1.98673 0.00002 0.00000 -0.00023 -0.00023 1.98650 D1 2.87309 -0.00005 0.00000 -0.00197 -0.00197 2.87112 D2 -0.62330 -0.00003 0.00000 -0.00171 -0.00171 -0.62501 D3 0.31705 -0.00002 0.00000 -0.00156 -0.00156 0.31549 D4 3.10385 0.00000 0.00000 -0.00130 -0.00130 3.10254 D5 0.62275 0.00002 0.00000 0.00206 0.00206 0.62481 D6 -3.10296 0.00003 0.00000 -0.00002 -0.00002 -3.10298 D7 -2.87367 0.00003 0.00000 0.00237 0.00237 -2.87131 D8 -0.31620 0.00005 0.00000 0.00029 0.00029 -0.31592 D9 -0.31602 0.00004 0.00000 0.00017 0.00017 -0.31585 D10 -3.10322 0.00005 0.00000 0.00015 0.00015 -3.10307 D11 -2.87330 0.00002 0.00000 0.00211 0.00211 -2.87119 D12 0.62269 0.00003 0.00000 0.00209 0.00209 0.62478 D13 -0.62254 -0.00006 0.00000 -0.00251 -0.00251 -0.62505 D14 3.10411 -0.00002 0.00000 -0.00156 -0.00156 3.10256 D15 2.87345 -0.00005 0.00000 -0.00252 -0.00252 2.87093 D16 0.31692 -0.00001 0.00000 -0.00157 -0.00157 0.31535 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003439 0.001800 NO RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-7.277120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046282 -0.106970 -0.064166 2 1 0 -0.025311 0.025337 1.001694 3 1 0 0.897934 0.082050 -0.544206 4 6 0 -1.220116 0.174215 -0.752030 5 1 0 -1.168504 0.286349 -1.820790 6 6 0 -2.455919 -0.100955 -0.179956 7 1 0 -2.578255 0.031541 0.879042 8 1 0 -3.348753 0.093050 -0.748145 9 1 0 -3.406317 -2.310750 0.322174 10 6 0 -2.462052 -2.121349 -0.157522 11 1 0 -2.482783 -2.253420 -1.223405 12 6 0 -1.288283 -2.402667 0.530471 13 1 0 -1.340015 -2.514995 1.599200 14 6 0 -0.052492 -2.127524 -0.041570 15 1 0 0.070016 -2.260162 -1.100537 16 1 0 0.840354 -2.321209 0.526762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074245 0.000000 3 H 1.075970 1.801501 0.000000 4 C 1.389284 2.127269 2.130216 0.000000 5 H 2.121276 3.056376 2.437534 1.075865 0.000000 6 C 2.412425 2.705569 3.378535 1.389315 2.121267 7 H 2.705497 2.555896 3.756604 2.127273 3.056372 8 H 3.378483 3.756566 4.251595 2.130187 2.437501 9 H 4.036798 4.165363 5.000268 3.479719 4.042898 10 C 3.146806 3.448152 4.036583 2.676838 3.199490 11 H 3.447843 4.022806 4.164730 2.776677 2.921407 12 C 2.677011 2.777112 3.479698 2.879198 3.574015 13 H 3.199862 2.922113 4.043173 3.574145 4.424169 14 C 2.020690 2.392478 2.457269 2.676957 3.199670 15 H 2.392452 3.106761 2.545763 2.777065 2.921885 16 H 2.457269 2.545822 2.631719 3.479653 4.043002 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075932 1.801440 0.000000 9 H 2.457354 2.546000 2.631948 0.000000 10 C 2.020529 2.392259 2.457364 1.075926 0.000000 11 H 2.392198 3.106516 2.545917 1.801393 1.074235 12 C 2.676931 2.776850 3.479798 2.130236 1.389319 13 H 3.199723 2.921765 4.043137 2.437645 2.121319 14 C 3.146839 3.447980 4.036772 3.378464 2.412356 15 H 3.448186 4.022930 4.165304 3.756535 2.705534 16 H 4.036632 4.164903 5.000265 4.251609 3.378472 11 12 13 14 15 11 H 0.000000 12 C 2.127249 0.000000 13 H 3.056377 1.075860 0.000000 14 C 2.705346 1.389286 2.121315 0.000000 15 H 2.555763 2.127315 3.056421 1.074249 0.000000 16 H 3.756451 2.130198 2.437557 1.075960 1.801458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976951 1.206397 -0.256732 2 1 0 0.822793 1.278174 -1.317433 3 1 0 1.300366 2.126051 0.198626 4 6 0 1.412539 0.000260 0.277687 5 1 0 1.804249 0.000273 1.279710 6 6 0 0.977339 -1.206028 -0.256791 7 1 0 0.823035 -1.277722 -1.317473 8 1 0 1.301400 -2.125544 0.198294 9 1 0 -1.300520 -2.126084 -0.198139 10 6 0 -0.976829 -1.206366 0.256789 11 1 0 -0.822433 -1.277904 1.317461 12 6 0 -1.412580 -0.000287 -0.277723 13 1 0 -1.804470 -0.000422 -1.279669 14 6 0 -0.977414 1.205990 0.256731 15 1 0 -0.823253 1.277858 1.317429 16 1 0 -1.301205 2.125525 -0.198576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905842 4.0332325 2.4714564 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7531903827 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= 4899809. SCF Done: E(RHF) = -231.619322442 A.U. after 14 cycles Convg = 0.3501D-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 -0.000063034 0.000004057 -0.000001077 2 1 0.000006650 -0.000011018 -0.000003127 3 1 0.000008162 0.000006634 -0.000009388 4 6 0.000012437 -0.000025750 -0.000001942 5 1 0.000002509 0.000005374 0.000009535 6 6 0.000075127 -0.000026863 0.000051945 7 1 -0.000006640 0.000009222 -0.000001161 8 1 -0.000033414 -0.000006718 -0.000029225 9 1 -0.000036140 0.000004766 0.000035235 10 6 0.000069176 0.000022621 -0.000040335 11 1 -0.000005265 -0.000010379 -0.000006173 12 6 0.000005707 0.000027417 -0.000021213 13 1 0.000003120 0.000002645 -0.000008497 14 6 -0.000049428 -0.000006342 0.000002365 15 1 -0.000003632 0.000011509 0.000006636 16 1 0.000014663 -0.000007175 0.000016421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075127 RMS 0.000025302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047341 RMS 0.000013517 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.04221 0.00766 0.01131 0.01305 0.01436 Eigenvalues --- 0.01479 0.01958 0.02126 0.02172 0.02203 Eigenvalues --- 0.02496 0.02691 0.03212 0.03428 0.03685 Eigenvalues --- 0.04081 0.06730 0.09407 0.09633 0.10054 Eigenvalues --- 0.11400 0.11438 0.11737 0.11831 0.14724 Eigenvalues --- 0.14945 0.17053 0.17698 0.27491 0.36196 Eigenvalues --- 0.36768 0.36880 0.37835 0.38271 0.38824 Eigenvalues --- 0.39060 0.39409 0.39756 0.40007 0.45298 Eigenvalues --- 0.45751 0.500531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00722 -0.00113 -0.13469 0.14354 0.37824 R6 R7 R8 R9 R10 1 0.11725 0.13865 -0.00819 0.12616 0.16836 R11 R12 R13 R14 R15 1 -0.00055 0.13000 -0.13926 0.03447 0.00685 R16 R17 R18 R19 R20 1 0.13152 -0.02376 0.00589 0.00302 -0.20039 R21 R22 R23 R24 R25 1 -0.36568 -0.09988 -0.11948 -0.11460 0.03511 R26 R27 R28 R29 R30 1 -0.15271 0.00633 0.00683 0.12896 -0.00089 R31 R32 R33 A1 A2 1 -0.13456 -0.00868 0.00270 0.02411 0.08243 A3 A4 A5 A6 A7 1 0.04884 0.02400 0.00049 -0.02187 -0.07635 A8 A9 A10 A11 A12 1 -0.05011 -0.02574 -0.02392 -0.04719 -0.07512 A13 A14 A15 A16 A17 1 -0.02294 -0.00489 0.02264 0.08843 0.05758 A18 D1 D2 D3 D4 1 0.01888 0.09706 0.10095 -0.19567 -0.19178 D5 D6 D7 D8 D9 1 0.08827 -0.19902 0.10127 -0.18603 -0.17403 D10 D11 D12 D13 D14 1 -0.16224 0.10171 0.11349 0.09009 -0.21833 D15 D16 1 0.11092 -0.19751 RFO step: Lambda0=4.284134304D-09 Lambda=-9.62898360D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019837 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R2 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R3 2.62537 -0.00004 0.00000 -0.00002 -0.00002 2.62534 R4 5.05882 -0.00001 0.00000 -0.00047 -0.00047 5.05834 R5 3.81855 0.00001 0.00000 -0.00056 -0.00056 3.81800 R6 4.52108 0.00000 0.00000 -0.00045 -0.00045 4.52063 R7 4.64357 0.00001 0.00000 -0.00023 -0.00023 4.64334 R8 5.24798 -0.00001 0.00000 -0.00047 -0.00047 5.24751 R9 4.52113 0.00000 0.00000 -0.00061 -0.00061 4.52052 R10 4.64357 0.00001 0.00000 -0.00028 -0.00028 4.64328 R11 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R12 2.62542 -0.00002 0.00000 -0.00007 -0.00007 2.62536 R13 5.05849 -0.00002 0.00000 -0.00026 -0.00026 5.05823 R14 5.24716 0.00000 0.00000 0.00033 0.00033 5.24749 R15 5.44089 0.00000 0.00000 -0.00025 -0.00025 5.44064 R16 5.05872 -0.00001 0.00000 -0.00026 -0.00026 5.05846 R17 5.24789 -0.00001 0.00000 -0.00017 -0.00017 5.24772 R18 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R19 2.03322 0.00005 0.00000 0.00013 0.00013 2.03334 R20 4.64373 0.00000 0.00000 -0.00087 -0.00087 4.64286 R21 3.81825 -0.00001 0.00000 -0.00041 -0.00041 3.81783 R22 4.52060 0.00001 0.00000 0.00008 0.00008 4.52068 R23 5.05867 -0.00002 0.00000 -0.00049 -0.00049 5.05818 R24 4.52071 0.00001 0.00000 -0.00003 -0.00003 4.52069 R25 5.24749 0.00000 0.00000 -0.00005 -0.00005 5.24744 R26 4.64374 -0.00001 0.00000 -0.00095 -0.00095 4.64280 R27 2.03321 0.00005 0.00000 0.00013 0.00013 2.03333 R28 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R29 2.62543 -0.00002 0.00000 -0.00008 -0.00008 2.62535 R30 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R31 2.62537 -0.00004 0.00000 -0.00004 -0.00004 2.62533 R32 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R33 2.03327 0.00002 0.00000 0.00006 0.00006 2.03333 A1 1.98657 0.00000 0.00000 -0.00009 -0.00009 1.98648 A2 2.07467 0.00002 0.00000 0.00007 0.00007 2.07474 A3 2.07717 -0.00001 0.00000 -0.00008 -0.00008 2.07708 A4 2.06282 0.00000 0.00000 0.00002 0.00002 2.06284 A5 2.10319 -0.00001 0.00000 -0.00013 -0.00013 2.10307 A6 2.06277 0.00001 0.00000 0.00009 0.00009 2.06286 A7 2.07464 0.00001 0.00000 0.00011 0.00011 2.07475 A8 2.07713 -0.00001 0.00000 -0.00003 -0.00003 2.07709 A9 1.98652 0.00000 0.00000 -0.00002 -0.00002 1.98651 A10 1.98646 0.00001 0.00000 0.00004 0.00004 1.98651 A11 2.07720 -0.00002 0.00000 -0.00013 -0.00013 2.07708 A12 2.07460 0.00001 0.00000 0.00017 0.00017 2.07477 A13 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A14 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A15 2.06289 0.00000 0.00000 -0.00004 -0.00004 2.06285 A16 2.07474 0.00000 0.00000 -0.00002 -0.00002 2.07472 A17 2.07715 0.00000 0.00000 -0.00007 -0.00007 2.07708 A18 1.98650 0.00000 0.00000 -0.00001 -0.00001 1.98649 D1 2.87112 0.00000 0.00000 -0.00010 -0.00010 2.87101 D2 -0.62501 0.00000 0.00000 -0.00015 -0.00015 -0.62516 D3 0.31549 0.00000 0.00000 0.00011 0.00011 0.31560 D4 3.10254 -0.00001 0.00000 0.00007 0.00007 3.10262 D5 0.62481 0.00001 0.00000 0.00040 0.00040 0.62521 D6 -3.10298 0.00001 0.00000 0.00052 0.00052 -3.10247 D7 -2.87131 0.00000 0.00000 0.00035 0.00035 -2.87096 D8 -0.31592 0.00001 0.00000 0.00046 0.00046 -0.31546 D9 -0.31585 0.00001 0.00000 0.00035 0.00035 -0.31550 D10 -3.10307 0.00002 0.00000 0.00049 0.00049 -3.10257 D11 -2.87119 0.00000 0.00000 0.00019 0.00019 -2.87100 D12 0.62478 0.00001 0.00000 0.00033 0.00033 0.62511 D13 -0.62505 0.00000 0.00000 -0.00007 -0.00007 -0.62513 D14 3.10256 -0.00001 0.00000 0.00012 0.00012 3.10268 D15 2.87093 0.00001 0.00000 0.00006 0.00006 2.87099 D16 0.31535 0.00000 0.00000 0.00026 0.00026 0.31561 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-4.600206D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.677 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4573 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3925 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4573 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,10) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7767 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8792 -DE/DX = 0.0 ! ! R16 R(4,14) 2.677 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7771 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0759 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4574 -DE/DX = 0.0 ! ! R21 R(6,10) 2.0205 -DE/DX = 0.0 ! ! R22 R(6,11) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6769 -DE/DX = 0.0 ! ! R24 R(7,10) 2.3923 -DE/DX = 0.0 ! ! R25 R(7,12) 2.7769 -DE/DX = 0.0 ! ! R26 R(8,10) 2.4574 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.822 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.87 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0129 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1911 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5041 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1877 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8679 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0105 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8194 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8159 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0151 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8659 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1926 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4979 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1949 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8738 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0118 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8183 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5029 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8106 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0761 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7626 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.7991 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7879 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.5138 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.1008 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.097 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.7926 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.5072 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.7972 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -35.8129 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 177.7634 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.4921 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 18.0683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046282 -0.106970 -0.064166 2 1 0 -0.025311 0.025337 1.001694 3 1 0 0.897934 0.082050 -0.544206 4 6 0 -1.220116 0.174215 -0.752030 5 1 0 -1.168504 0.286349 -1.820790 6 6 0 -2.455919 -0.100955 -0.179956 7 1 0 -2.578255 0.031541 0.879042 8 1 0 -3.348753 0.093050 -0.748145 9 1 0 -3.406317 -2.310750 0.322174 10 6 0 -2.462052 -2.121349 -0.157522 11 1 0 -2.482783 -2.253420 -1.223405 12 6 0 -1.288283 -2.402667 0.530471 13 1 0 -1.340015 -2.514995 1.599200 14 6 0 -0.052492 -2.127524 -0.041570 15 1 0 0.070016 -2.260162 -1.100537 16 1 0 0.840354 -2.321209 0.526762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074245 0.000000 3 H 1.075970 1.801501 0.000000 4 C 1.389284 2.127269 2.130216 0.000000 5 H 2.121276 3.056376 2.437534 1.075865 0.000000 6 C 2.412425 2.705569 3.378535 1.389315 2.121267 7 H 2.705497 2.555896 3.756604 2.127273 3.056372 8 H 3.378483 3.756566 4.251595 2.130187 2.437501 9 H 4.036798 4.165363 5.000268 3.479719 4.042898 10 C 3.146806 3.448152 4.036583 2.676838 3.199490 11 H 3.447843 4.022806 4.164730 2.776677 2.921407 12 C 2.677011 2.777112 3.479698 2.879198 3.574015 13 H 3.199862 2.922113 4.043173 3.574145 4.424169 14 C 2.020690 2.392478 2.457269 2.676957 3.199670 15 H 2.392452 3.106761 2.545763 2.777065 2.921885 16 H 2.457269 2.545822 2.631719 3.479653 4.043002 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075932 1.801440 0.000000 9 H 2.457354 2.546000 2.631948 0.000000 10 C 2.020529 2.392259 2.457364 1.075926 0.000000 11 H 2.392198 3.106516 2.545917 1.801393 1.074235 12 C 2.676931 2.776850 3.479798 2.130236 1.389319 13 H 3.199723 2.921765 4.043137 2.437645 2.121319 14 C 3.146839 3.447980 4.036772 3.378464 2.412356 15 H 3.448186 4.022930 4.165304 3.756535 2.705534 16 H 4.036632 4.164903 5.000265 4.251609 3.378472 11 12 13 14 15 11 H 0.000000 12 C 2.127249 0.000000 13 H 3.056377 1.075860 0.000000 14 C 2.705346 1.389286 2.121315 0.000000 15 H 2.555763 2.127315 3.056421 1.074249 0.000000 16 H 3.756451 2.130198 2.437557 1.075960 1.801458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976951 1.206397 -0.256732 2 1 0 0.822793 1.278174 -1.317433 3 1 0 1.300366 2.126051 0.198626 4 6 0 1.412539 0.000260 0.277687 5 1 0 1.804249 0.000273 1.279710 6 6 0 0.977339 -1.206028 -0.256791 7 1 0 0.823035 -1.277722 -1.317473 8 1 0 1.301400 -2.125544 0.198294 9 1 0 -1.300520 -2.126084 -0.198139 10 6 0 -0.976829 -1.206366 0.256789 11 1 0 -0.822433 -1.277904 1.317461 12 6 0 -1.412580 -0.000287 -0.277723 13 1 0 -1.804470 -0.000422 -1.279669 14 6 0 -0.977414 1.205990 0.256731 15 1 0 -0.823253 1.277858 1.317429 16 1 0 -1.301205 2.125525 -0.198576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905842 4.0332325 2.4714564 ********************************************************************** 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 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10051 -1.03224 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63084 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50792 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47901 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20672 0.28005 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33094 0.34107 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41865 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88000 0.88838 0.89368 Alpha virt. eigenvalues -- 0.93603 0.97947 0.98265 1.06958 1.07131 Alpha virt. eigenvalues -- 1.07488 1.09163 1.12132 1.14694 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28948 1.29577 1.31545 1.33180 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40628 1.41956 1.43382 Alpha virt. eigenvalues -- 1.45975 1.48862 1.61265 1.62737 1.67674 Alpha virt. eigenvalues -- 1.77711 1.95829 2.00053 2.28236 2.30803 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373022 0.397080 0.387643 0.438503 -0.042376 -0.112823 2 H 0.397080 0.474389 -0.024077 -0.049739 0.002274 0.000553 3 H 0.387643 -0.024077 0.471741 -0.044477 -0.002377 0.003384 4 C 0.438503 -0.049739 -0.044477 5.303683 0.407677 0.438415 5 H -0.042376 0.002274 -0.002377 0.407677 0.468756 -0.042383 6 C -0.112823 0.000553 0.003384 0.438415 -0.042383 5.373061 7 H 0.000555 0.001855 -0.000042 -0.049737 0.002275 0.397072 8 H 0.003384 -0.000042 -0.000062 -0.044474 -0.002377 0.387649 9 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010545 10 C -0.018443 0.000460 0.000187 -0.055797 0.000215 0.093387 11 H 0.000461 -0.000005 -0.000011 -0.006389 0.000398 -0.021008 12 C -0.055768 -0.006382 0.001082 -0.052627 0.000010 -0.055785 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000215 14 C 0.093260 -0.020982 -0.010542 -0.055771 0.000217 -0.018442 15 H -0.020987 0.000958 -0.000562 -0.006385 0.000397 0.000460 16 H -0.010541 -0.000563 -0.000292 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003384 0.000187 -0.018443 0.000461 -0.055768 2 H 0.001855 -0.000042 -0.000011 0.000460 -0.000005 -0.006382 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001082 4 C -0.049737 -0.044474 0.001082 -0.055797 -0.006389 -0.052627 5 H 0.002275 -0.002377 -0.000016 0.000215 0.000398 0.000010 6 C 0.397072 0.387649 -0.010545 0.093387 -0.021008 -0.055785 7 H 0.474413 -0.024077 -0.000563 -0.021001 0.000960 -0.006385 8 H -0.024077 0.471731 -0.000291 -0.010545 -0.000562 0.001082 9 H -0.000563 -0.000291 0.471729 0.387647 -0.024081 -0.044464 10 C -0.021001 -0.010545 0.387647 5.373057 0.397077 0.438418 11 H 0.000960 -0.000562 -0.024081 0.397077 0.474426 -0.049742 12 C -0.006385 0.001082 -0.044464 0.438418 -0.049742 5.303679 13 H 0.000398 -0.000016 -0.002376 -0.042371 0.002274 0.407678 14 C 0.000461 0.000187 0.003384 -0.112847 0.000555 0.438512 15 H -0.000005 -0.000011 -0.000042 0.000552 0.001856 -0.049731 16 H -0.000011 0.000000 -0.000062 0.003385 -0.000042 -0.044478 13 14 15 16 1 C 0.000217 0.093260 -0.020987 -0.010541 2 H 0.000397 -0.020982 0.000958 -0.000563 3 H -0.000016 -0.010542 -0.000562 -0.000292 4 C 0.000010 -0.055771 -0.006385 0.001082 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000215 -0.018442 0.000460 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002376 0.003384 -0.000042 -0.000062 10 C -0.042371 -0.112847 0.000552 0.003385 11 H 0.002274 0.000555 0.001856 -0.000042 12 C 0.407678 0.438512 -0.049731 -0.044478 13 H 0.468724 -0.042366 0.002274 -0.002377 14 C -0.042366 5.373006 0.397083 0.387641 15 H 0.002274 0.397083 0.474392 -0.024082 16 H -0.002377 0.387641 -0.024082 0.471751 Mulliken atomic charges: 1 1 C -0.433374 2 H 0.223833 3 H 0.218421 4 C -0.225055 5 H 0.207320 6 C -0.433397 7 H 0.223831 8 H 0.218423 9 H 0.218420 10 C -0.433380 11 H 0.223833 12 C -0.225098 13 H 0.207331 14 C -0.433356 15 H 0.223833 16 H 0.218416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008879 2 H 0.000000 3 H 0.000000 4 C -0.017736 5 H 0.000000 6 C 0.008857 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008873 11 H 0.000000 12 C -0.017767 13 H 0.000000 14 C 0.008893 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6412 ZZ= -36.8769 XY= -0.0018 XZ= 2.0253 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4101 YY= 3.3229 ZZ= 2.0872 XY= -0.0018 XZ= 2.0253 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0005 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.0028 XXZ= -0.0010 XZZ= 0.0000 YZZ= 0.0016 YYZ= 0.0006 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6882 YYYY= -308.2109 ZZZZ= -86.4994 XXXY= -0.0123 XXXZ= 13.2376 YYYX= -0.0029 YYYZ= 0.0026 ZZZX= 2.6549 ZZZY= 0.0010 XXYY= -111.4833 XXZZ= -73.4705 YYZZ= -68.8291 XXYZ= 0.0009 YYXZ= 4.0244 ZZXY= -0.0009 N-N= 2.317531903827D+02 E-N=-1.001846908858D+03 KE= 2.312263665184D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 H,6,B8,4,A7,1,D6,0 C,6,B9,4,A8,1,D7,0 H,10,B10,6,A9,4,D8,0 C,10,B11,6,A10,4,D9,0 H,12,B12,10,A11,6,D10,0 C,12,B13,10,A12,6,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.07424471 B2=1.07596973 B3=1.38928353 B4=1.07586497 B5=1.38931478 B6=1.07424264 B7=1.0759315 B8=2.45735379 B9=2.02052877 B10=1.07423455 B11=1.38931922 B12=1.07586012 B13=1.38928551 B14=1.07424912 B15=1.0759602 A1=113.82203381 A2=119.01286015 A3=118.19111569 A4=120.50408842 A5=118.8679444 A6=119.0104977 A7=127.32029355 A8=101.84825185 A9=96.42929451 A10=101.85329254 A11=118.192552 A12=120.49787987 A13=118.87384646 A14=119.01178675 D1=148.03679284 D2=18.07612226 D3=177.7626137 D4=35.79905365 D5=-177.78791942 D6=-67.32506486 D7=-68.46432042 D8=-66.35594553 D9=54.97985925 D10=91.23125366 D11=-68.46428724 D12=-35.81285175 D13=177.7633853 1\1\GINC-CH-135-06\FTS\RHF\3-21G\C6H10\CONDOR_JOB\21-Feb-2009\0\\# opt =(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\chair opt+freq 1 \\0,1\C,-0.0462817046,-0.1069698492,-0.0641655063\H,-0.0253107602,0.02 53367042,1.0016941914\H,0.897933908,0.0820502337,-0.5442062835\C,-1.22 01157897,0.1742153058,-0.7520297229\H,-1.1685042824,0.2863487144,-1.82 078965\C,-2.4559187081,-0.1009545449,-0.1799560843\H,-2.5782547198,0.0 315410143,0.87904159\H,-3.3487525322,0.0930495591,-0.7481451117\H,-3.4 063166084,-2.3107501471,0.3221742511\C,-2.4620517641,-2.121349461,-0.1 575217969\H,-2.4827828104,-2.2534195569,-1.2234052733\C,-1.2882827776, -2.4026671255,0.5304714019\H,-1.3400147433,-2.5149950553,1.5992001946\ C,-0.0524921016,-2.1275240094,-0.0415704546\H,0.0700156605,-2.26016158 17,-1.1005370688\H,0.8403542245,-2.3212087661,0.5267621974\\Version=EM 64L-G03RevE.01\State=1-A\HF=-231.6193224\RMSD=3.501e-09\RMSF=2.530e-05 \Thermal=0.\Dipole=0.0000707,-0.00002,-0.000017\PG=C01 [X(C6H10)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 5 minutes 35.6 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Feb 21 23:54:24 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ---------------- chair opt+freq 1 ---------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0462817046,-0.1069698492,-0.0641655063 H,0,-0.0253107602,0.0253367042,1.0016941914 H,0,0.897933908,0.0820502337,-0.5442062835 C,0,-1.2201157897,0.1742153058,-0.7520297229 H,0,-1.1685042824,0.2863487144,-1.82078965 C,0,-2.4559187081,-0.1009545449,-0.1799560843 H,0,-2.5782547198,0.0315410143,0.87904159 H,0,-3.3487525322,0.0930495591,-0.7481451117 H,0,-3.4063166084,-2.3107501471,0.3221742511 C,0,-2.4620517641,-2.121349461,-0.1575217969 H,0,-2.4827828104,-2.2534195569,-1.2234052733 C,0,-1.2882827776,-2.4026671255,0.5304714019 H,0,-1.3400147433,-2.5149950553,1.5992001946 C,0,-0.0524921016,-2.1275240094,-0.0415704546 H,0,0.0700156605,-2.2601615817,-1.1005370688 H,0,0.8403542245,-2.3212087661,0.5267621974 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.677 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3925 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.4573 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.7771 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.3925 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4573 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7767 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.8792 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.677 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.7771 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0759 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.4574 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.0205 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.3922 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.6769 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.3923 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.7769 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.4574 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.822 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.87 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0129 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1911 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5041 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1877 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8679 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.0105 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8194 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8159 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0151 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8659 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1926 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.4979 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1949 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.8738 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0118 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8183 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5029 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8106 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0761 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7626 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 35.7991 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -177.7879 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -164.5138 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -18.1008 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -18.097 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -177.7926 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -164.5072 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 35.7972 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) -35.8129 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 177.7634 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 164.4921 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 18.0683 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 -0.046282 -0.106970 -0.064166 2 1 0 -0.025311 0.025337 1.001694 3 1 0 0.897934 0.082050 -0.544206 4 6 0 -1.220116 0.174215 -0.752030 5 1 0 -1.168504 0.286349 -1.820790 6 6 0 -2.455919 -0.100955 -0.179956 7 1 0 -2.578255 0.031541 0.879042 8 1 0 -3.348753 0.093050 -0.748145 9 1 0 -3.406317 -2.310750 0.322174 10 6 0 -2.462052 -2.121349 -0.157522 11 1 0 -2.482783 -2.253420 -1.223405 12 6 0 -1.288283 -2.402667 0.530471 13 1 0 -1.340015 -2.514995 1.599200 14 6 0 -0.052492 -2.127524 -0.041570 15 1 0 0.070016 -2.260162 -1.100537 16 1 0 0.840354 -2.321209 0.526762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074245 0.000000 3 H 1.075970 1.801501 0.000000 4 C 1.389284 2.127269 2.130216 0.000000 5 H 2.121276 3.056376 2.437534 1.075865 0.000000 6 C 2.412425 2.705569 3.378535 1.389315 2.121267 7 H 2.705497 2.555896 3.756604 2.127273 3.056372 8 H 3.378483 3.756566 4.251595 2.130187 2.437501 9 H 4.036798 4.165363 5.000268 3.479719 4.042898 10 C 3.146806 3.448152 4.036583 2.676838 3.199490 11 H 3.447843 4.022806 4.164730 2.776677 2.921407 12 C 2.677011 2.777112 3.479698 2.879198 3.574015 13 H 3.199862 2.922113 4.043173 3.574145 4.424169 14 C 2.020690 2.392478 2.457269 2.676957 3.199670 15 H 2.392452 3.106761 2.545763 2.777065 2.921885 16 H 2.457269 2.545822 2.631719 3.479653 4.043002 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075932 1.801440 0.000000 9 H 2.457354 2.546000 2.631948 0.000000 10 C 2.020529 2.392259 2.457364 1.075926 0.000000 11 H 2.392198 3.106516 2.545917 1.801393 1.074235 12 C 2.676931 2.776850 3.479798 2.130236 1.389319 13 H 3.199723 2.921765 4.043137 2.437645 2.121319 14 C 3.146839 3.447980 4.036772 3.378464 2.412356 15 H 3.448186 4.022930 4.165304 3.756535 2.705534 16 H 4.036632 4.164903 5.000265 4.251609 3.378472 11 12 13 14 15 11 H 0.000000 12 C 2.127249 0.000000 13 H 3.056377 1.075860 0.000000 14 C 2.705346 1.389286 2.121315 0.000000 15 H 2.555763 2.127315 3.056421 1.074249 0.000000 16 H 3.756451 2.130198 2.437557 1.075960 1.801458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976951 1.206397 -0.256732 2 1 0 0.822793 1.278174 -1.317433 3 1 0 1.300366 2.126051 0.198626 4 6 0 1.412539 0.000260 0.277687 5 1 0 1.804249 0.000273 1.279710 6 6 0 0.977339 -1.206028 -0.256791 7 1 0 0.823035 -1.277722 -1.317473 8 1 0 1.301400 -2.125544 0.198294 9 1 0 -1.300520 -2.126084 -0.198139 10 6 0 -0.976829 -1.206366 0.256789 11 1 0 -0.822433 -1.277904 1.317461 12 6 0 -1.412580 -0.000287 -0.277723 13 1 0 -1.804470 -0.000422 -1.279669 14 6 0 -0.977414 1.205990 0.256731 15 1 0 -0.823253 1.277858 1.317429 16 1 0 -1.301205 2.125525 -0.198576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905842 4.0332325 2.4714564 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7531903827 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: chk.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= 4899809. SCF Done: E(RHF) = -231.619322442 A.U. after 1 cycles Convg = 0.1265D-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= 4652346. 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= 7.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652682. 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. 30 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 321 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 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10051 -1.03224 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63084 -0.60681 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50792 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47901 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20672 0.28005 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33094 0.34107 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41865 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88000 0.88838 0.89368 Alpha virt. eigenvalues -- 0.93603 0.97947 0.98265 1.06958 1.07131 Alpha virt. eigenvalues -- 1.07488 1.09163 1.12132 1.14694 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28948 1.29577 1.31545 1.33180 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40628 1.41956 1.43382 Alpha virt. eigenvalues -- 1.45975 1.48862 1.61265 1.62737 1.67674 Alpha virt. eigenvalues -- 1.77711 1.95829 2.00053 2.28236 2.30803 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373022 0.397080 0.387643 0.438503 -0.042376 -0.112823 2 H 0.397080 0.474389 -0.024077 -0.049739 0.002274 0.000553 3 H 0.387643 -0.024077 0.471741 -0.044477 -0.002377 0.003384 4 C 0.438503 -0.049739 -0.044477 5.303683 0.407677 0.438415 5 H -0.042376 0.002274 -0.002377 0.407677 0.468756 -0.042383 6 C -0.112823 0.000553 0.003384 0.438415 -0.042383 5.373061 7 H 0.000555 0.001855 -0.000042 -0.049737 0.002275 0.397072 8 H 0.003384 -0.000042 -0.000062 -0.044474 -0.002377 0.387649 9 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010545 10 C -0.018443 0.000460 0.000187 -0.055797 0.000215 0.093387 11 H 0.000461 -0.000005 -0.000011 -0.006389 0.000398 -0.021008 12 C -0.055768 -0.006382 0.001082 -0.052627 0.000010 -0.055785 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000215 14 C 0.093260 -0.020982 -0.010542 -0.055771 0.000217 -0.018442 15 H -0.020987 0.000958 -0.000562 -0.006385 0.000397 0.000460 16 H -0.010541 -0.000563 -0.000292 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003384 0.000187 -0.018443 0.000461 -0.055768 2 H 0.001855 -0.000042 -0.000011 0.000460 -0.000005 -0.006382 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001082 4 C -0.049737 -0.044474 0.001082 -0.055797 -0.006389 -0.052627 5 H 0.002275 -0.002377 -0.000016 0.000215 0.000398 0.000010 6 C 0.397072 0.387649 -0.010545 0.093387 -0.021008 -0.055785 7 H 0.474413 -0.024077 -0.000563 -0.021001 0.000960 -0.006385 8 H -0.024077 0.471731 -0.000291 -0.010545 -0.000562 0.001082 9 H -0.000563 -0.000291 0.471729 0.387647 -0.024081 -0.044464 10 C -0.021001 -0.010545 0.387647 5.373057 0.397077 0.438418 11 H 0.000960 -0.000562 -0.024081 0.397077 0.474426 -0.049742 12 C -0.006385 0.001082 -0.044464 0.438418 -0.049742 5.303679 13 H 0.000398 -0.000016 -0.002376 -0.042371 0.002274 0.407678 14 C 0.000461 0.000187 0.003384 -0.112847 0.000555 0.438512 15 H -0.000005 -0.000011 -0.000042 0.000552 0.001856 -0.049731 16 H -0.000011 0.000000 -0.000062 0.003385 -0.000042 -0.044478 13 14 15 16 1 C 0.000217 0.093260 -0.020987 -0.010541 2 H 0.000397 -0.020982 0.000958 -0.000563 3 H -0.000016 -0.010542 -0.000562 -0.000292 4 C 0.000010 -0.055771 -0.006385 0.001082 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000215 -0.018442 0.000460 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 H -0.002376 0.003384 -0.000042 -0.000062 10 C -0.042371 -0.112847 0.000552 0.003385 11 H 0.002274 0.000555 0.001856 -0.000042 12 C 0.407678 0.438512 -0.049731 -0.044478 13 H 0.468724 -0.042366 0.002274 -0.002377 14 C -0.042366 5.373006 0.397083 0.387641 15 H 0.002274 0.397083 0.474392 -0.024082 16 H -0.002377 0.387641 -0.024082 0.471751 Mulliken atomic charges: 1 1 C -0.433374 2 H 0.223833 3 H 0.218421 4 C -0.225055 5 H 0.207320 6 C -0.433397 7 H 0.223831 8 H 0.218423 9 H 0.218420 10 C -0.433380 11 H 0.223833 12 C -0.225098 13 H 0.207331 14 C -0.433356 15 H 0.223833 16 H 0.218416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008879 2 H 0.000000 3 H 0.000000 4 C -0.017736 5 H 0.000000 6 C 0.008857 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008873 11 H 0.000000 12 C -0.017767 13 H 0.000000 14 C 0.008893 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084152 2 H -0.009714 3 H 0.018047 4 C -0.212395 5 H 0.027438 6 C 0.084154 7 H -0.009729 8 H 0.018027 9 H 0.018026 10 C 0.084180 11 H -0.009739 12 C -0.212418 13 H 0.027454 14 C 0.084202 15 H -0.009720 16 H 0.018034 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092486 2 H 0.000000 3 H 0.000000 4 C -0.184957 5 H 0.000000 6 C 0.092451 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092467 11 H 0.000000 12 C -0.184963 13 H 0.000000 14 C 0.092517 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6412 ZZ= -36.8769 XY= -0.0018 XZ= 2.0253 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4101 YY= 3.3229 ZZ= 2.0872 XY= -0.0018 XZ= 2.0253 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0005 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.0028 XXZ= -0.0010 XZZ= 0.0000 YZZ= 0.0016 YYZ= 0.0006 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6882 YYYY= -308.2109 ZZZZ= -86.4994 XXXY= -0.0123 XXXZ= 13.2376 YYYX= -0.0029 YYYZ= 0.0026 ZZZX= 2.6549 ZZZY= 0.0010 XXYY= -111.4833 XXZZ= -73.4705 YYZZ= -68.8291 XXYZ= 0.0009 YYXZ= 4.0244 ZZXY= -0.0009 N-N= 2.317531903827D+02 E-N=-1.001846908871D+03 KE= 2.312263665244D+02 Exact polarizability: 64.165 -0.002 70.942 5.801 0.001 49.765 Approx polarizability: 63.871 -0.002 69.195 7.399 0.002 45.877 Full mass-weighted force constant matrix: Low frequencies --- -818.0006 -0.0008 -0.0005 -0.0004 3.2835 3.4761 Low frequencies --- 3.7787 209.5421 395.8663 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0433241 2.5569822 0.4529224 Diagonal vibrational hyperpolarizability: -0.0053753 -0.0055302 -0.0027703 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0006 209.5421 395.8663 Red. masses -- 9.8853 2.2188 6.7646 Frc consts -- 3.8972 0.0574 0.6246 IR Inten -- 5.8584 1.5736 0.0000 Raman Activ -- 0.0000 0.0000 16.9251 Depolar (P) -- 0.3414 0.7483 0.3835 Depolar (U) -- 0.5090 0.8560 0.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 10 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1593 422.0539 497.0375 Red. masses -- 4.3757 1.9981 1.8037 Frc consts -- 0.4530 0.2097 0.2625 IR Inten -- 0.0004 6.3516 0.0000 Raman Activ -- 17.2225 0.0009 3.8760 Depolar (P) -- 0.7500 0.7494 0.5424 Depolar (U) -- 0.8571 0.8568 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 10 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 11 1 -0.25 -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 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0152 574.7829 876.1006 Red. masses -- 1.5774 2.6374 1.6023 Frc consts -- 0.2591 0.5134 0.7246 IR Inten -- 1.2923 0.0000 171.4300 Raman Activ -- 0.0000 36.2148 0.0131 Depolar (P) -- 0.7349 0.7495 0.7226 Depolar (U) -- 0.8472 0.8568 0.8390 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.35 -0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.31 0.00 -0.17 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.35 0.03 -0.11 9 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.37 -0.03 -0.12 10 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.15 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.35 0.00 -0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.15 0.03 0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 0.37 0.03 -0.12 10 11 12 A A A Frequencies -- 876.5798 905.0015 909.5080 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6298 0.5702 0.5579 IR Inten -- 0.2316 30.2252 0.0001 Raman Activ -- 9.7452 0.0000 0.7420 Depolar (P) -- 0.7224 0.7215 0.7500 Depolar (U) -- 0.8388 0.8382 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 3 1 -0.32 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 -0.32 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 9 1 0.30 0.02 -0.15 -0.42 0.02 0.17 -0.21 -0.11 0.25 10 6 0.01 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 11 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 15 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 16 1 0.29 -0.02 -0.15 0.42 0.02 -0.17 0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.0518 1087.0608 1097.0800 Red. masses -- 1.2974 1.9469 1.2737 Frc consts -- 0.7938 1.3555 0.9032 IR Inten -- 3.4784 0.0001 38.4372 Raman Activ -- 0.0000 36.3972 0.0000 Depolar (P) -- 0.1799 0.1281 0.0955 Depolar (U) -- 0.3049 0.2270 0.1744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.25 -0.08 0.05 3 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 8 1 0.02 -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 0.11 0.14 -0.20 10 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 11 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3282 1135.2558 1137.2082 Red. masses -- 1.0524 1.7023 1.0262 Frc consts -- 0.7603 1.2926 0.7819 IR Inten -- 0.0000 4.3249 2.7719 Raman Activ -- 3.5622 0.0000 0.0000 Depolar (P) -- 0.7500 0.0903 0.6773 Depolar (U) -- 0.8571 0.1657 0.8076 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 3 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 7 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 9 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 10 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.7911 1221.9306 1247.2241 Red. masses -- 1.2575 1.1709 1.2330 Frc consts -- 1.0052 1.0300 1.1301 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9778 12.5854 7.7060 Depolar (P) -- 0.6644 0.0863 0.7500 Depolar (U) -- 0.7984 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 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 0.06 -0.09 9 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 10 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 15 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.0401 1367.7573 1391.5207 Red. masses -- 1.3423 1.4599 1.8724 Frc consts -- 1.2696 1.6091 2.1361 IR Inten -- 6.1970 2.9422 0.0000 Raman Activ -- 0.0000 0.0000 23.8800 Depolar (P) -- 0.5330 0.7492 0.2108 Depolar (U) -- 0.6953 0.8566 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 3 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 10 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 11 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8088 1414.3577 1575.1587 Red. masses -- 1.3658 1.9624 1.4006 Frc consts -- 1.6040 2.3129 2.0475 IR Inten -- 0.0000 1.1695 4.9111 Raman Activ -- 26.1225 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.4009 Depolar (U) -- 0.8571 0.8571 0.5724 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 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 0.03 -0.08 -0.02 -0.01 -0.02 11 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9008 1677.6532 1679.4087 Red. masses -- 1.2442 1.4318 1.2230 Frc consts -- 1.8905 2.3744 2.0323 IR Inten -- 0.0000 0.1983 11.5326 Raman Activ -- 18.3183 0.0007 0.0010 Depolar (P) -- 0.7500 0.7493 0.7467 Depolar (U) -- 0.8571 0.8567 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 2 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 7 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -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 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.32 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6478 1731.8919 3299.4068 Red. masses -- 1.2184 2.5149 1.0604 Frc consts -- 2.0277 4.4444 6.8013 IR Inten -- 0.0006 0.0000 18.2019 Raman Activ -- 18.7392 3.3380 2.2844 Depolar (P) -- 0.7470 0.7500 0.7484 Depolar (U) -- 0.8552 0.8571 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.01 0.04 -0.01 2 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.05 -0.01 0.32 3 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.13 -0.38 -0.20 4 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 6 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 -0.02 -0.01 7 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.03 0.01 0.18 8 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.08 0.24 -0.13 9 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.08 -0.24 -0.12 10 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.02 -0.01 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.03 -0.01 0.18 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.25 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.01 -0.04 -0.01 15 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.05 0.01 0.32 16 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.13 0.38 -0.20 34 35 36 A A A Frequencies -- 3299.9578 3304.1655 3306.2781 Red. masses -- 1.0589 1.0636 1.0571 Frc consts -- 6.7940 6.8413 6.8083 IR Inten -- 0.9025 0.1004 41.9071 Raman Activ -- 46.1171 146.5466 0.3060 Depolar (P) -- 0.7500 0.2749 0.3376 Depolar (U) -- 0.8571 0.4313 0.5048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 -0.04 0.01 -0.26 -0.04 0.01 -0.24 -0.05 0.01 -0.32 3 1 0.08 0.24 0.13 0.11 0.31 0.16 0.10 0.29 0.15 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.02 0.00 0.06 -0.14 0.00 -0.36 0.01 0.00 0.02 6 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.00 -0.03 -0.02 7 1 0.06 0.02 0.37 -0.04 -0.01 -0.21 0.06 0.02 0.34 8 1 -0.13 0.38 -0.20 0.10 -0.27 0.14 -0.11 0.32 -0.17 9 1 -0.13 -0.38 -0.20 -0.10 -0.28 -0.14 0.11 0.32 0.17 10 6 0.00 0.04 -0.02 0.00 0.03 -0.01 0.00 -0.03 0.02 11 1 0.06 -0.02 0.37 0.04 -0.01 0.21 -0.06 0.02 -0.35 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.02 0.00 0.06 0.15 0.00 0.36 -0.01 0.00 -0.02 14 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 -0.04 -0.01 -0.26 0.04 0.01 0.25 0.05 0.01 0.33 16 1 0.08 -0.24 0.13 -0.11 0.31 -0.16 -0.10 0.30 -0.16 37 38 39 A A A Frequencies -- 3316.7990 3319.4164 3372.7029 Red. masses -- 1.0876 1.0834 1.1146 Frc consts -- 7.0497 7.0333 7.4703 IR Inten -- 26.6071 0.0030 6.3491 Raman Activ -- 0.0315 321.7274 0.0380 Depolar (P) -- 0.1304 0.1398 0.6875 Depolar (U) -- 0.2308 0.2453 0.8148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.37 3 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.30 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.51 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 -0.06 -0.03 -0.35 8 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 9 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 0.10 0.29 0.14 10 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 11 1 -0.04 0.01 -0.21 0.04 -0.02 0.27 0.06 -0.03 0.35 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.02 0.27 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 40 41 42 A A A Frequencies -- 3378.3210 3378.6697 3383.1739 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4949 7.4898 7.5006 IR Inten -- 0.0029 0.0196 43.1578 Raman Activ -- 125.2671 93.4666 0.0432 Depolar (P) -- 0.6413 0.7498 0.7443 Depolar (U) -- 0.7815 0.8570 0.8534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.05 -0.03 0.33 -0.06 0.03 -0.39 -0.05 0.03 -0.35 3 1 0.09 0.27 0.13 -0.10 -0.29 -0.14 -0.09 -0.26 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 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 0.37 0.05 0.02 0.35 -0.06 -0.03 -0.37 8 1 0.10 -0.30 0.15 0.09 -0.26 0.13 -0.09 0.27 -0.13 9 1 -0.09 -0.28 -0.13 0.10 0.29 0.14 -0.09 -0.28 -0.13 10 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 11 1 -0.06 0.03 -0.34 0.06 -0.03 0.38 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -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 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.05 -0.03 -0.36 16 1 -0.10 0.29 -0.14 -0.09 0.28 -0.13 -0.09 0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 -- 393.13976 447.46768 730.23387 X 0.99990 -0.00013 0.01381 Y 0.00013 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19356 0.11861 Rotational constants (GHZ): 4.59058 4.03323 2.47146 1 imaginary frequencies ignored. Zero-point vibrational energy 400704.8 (Joules/Mol) 95.77075 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.56 603.08 607.24 715.13 (Kelvin) 759.70 826.98 1260.51 1261.20 1302.09 1308.58 1466.19 1564.04 1578.45 1593.20 1633.38 1636.19 1675.87 1758.08 1794.48 1822.99 1967.90 2002.09 2031.28 2034.94 2266.30 2310.53 2413.77 2416.29 2418.07 2491.80 4747.10 4747.90 4753.95 4756.99 4772.13 4775.89 4852.56 4860.64 4861.15 4867.63 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.889 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815755D-57 -57.088440 -131.450992 Total V=0 0.129397D+14 13.111926 30.191325 Vib (Bot) 0.217536D-69 -69.662469 -160.403764 Vib (Bot) 1 0.948033D+00 -0.023177 -0.053366 Vib (Bot) 2 0.451602D+00 -0.345244 -0.794954 Vib (Bot) 3 0.419178D+00 -0.377602 -0.869461 Vib (Bot) 4 0.415382D+00 -0.381553 -0.878558 Vib (Bot) 5 0.331534D+00 -0.479472 -1.104025 Vib (Bot) 6 0.303447D+00 -0.517918 -1.192549 Vib (Bot) 7 0.266496D+00 -0.574309 -1.322394 Vib (V=0) 0.345062D+01 0.537897 1.238553 Vib (V=0) 1 0.157180D+01 0.196399 0.452225 Vib (V=0) 2 0.117375D+01 0.069577 0.160207 Vib (V=0) 3 0.115246D+01 0.061628 0.141903 Vib (V=0) 4 0.115003D+01 0.060710 0.139790 Vib (V=0) 5 0.109993D+01 0.041365 0.095246 Vib (V=0) 6 0.108488D+01 0.035380 0.081466 Vib (V=0) 7 0.106659D+01 0.027996 0.064463 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128301D+06 5.108232 11.762138 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063040 0.000004076 -0.000001080 2 1 0.000006650 -0.000011021 -0.000003129 3 1 0.000008158 0.000006631 -0.000009386 4 6 0.000012458 -0.000025753 -0.000001943 5 1 0.000002507 0.000005373 0.000009536 6 6 0.000075123 -0.000026876 0.000051945 7 1 -0.000006642 0.000009224 -0.000001158 8 1 -0.000033417 -0.000006716 -0.000029226 9 1 -0.000036143 0.000004764 0.000035238 10 6 0.000069170 0.000022638 -0.000040338 11 1 -0.000005264 -0.000010381 -0.000006175 12 6 0.000005726 0.000027416 -0.000021215 13 1 0.000003118 0.000002645 -0.000008494 14 6 -0.000049432 -0.000006355 0.000002364 15 1 -0.000003633 0.000011510 0.000006638 16 1 0.000014660 -0.000007174 0.000016421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075123 RMS 0.000025303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047345 RMS 0.000013518 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 --- -0.04729 0.00862 0.01065 0.01342 0.01373 Eigenvalues --- 0.01665 0.02140 0.02441 0.02620 0.03174 Eigenvalues --- 0.03310 0.03568 0.04083 0.04272 0.04640 Eigenvalues --- 0.04711 0.08260 0.09004 0.11808 0.12430 Eigenvalues --- 0.12504 0.12599 0.13009 0.13475 0.15931 Eigenvalues --- 0.16005 0.18256 0.19582 0.31866 0.35365 Eigenvalues --- 0.35770 0.36309 0.36320 0.37521 0.38644 Eigenvalues --- 0.38985 0.39279 0.39702 0.40194 0.48184 Eigenvalues --- 0.48818 0.512851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01127 0.01564 0.13951 -0.13740 -0.37803 R6 R7 R8 R9 R10 1 -0.09494 -0.19674 0.05201 -0.09496 -0.19673 R11 R12 R13 R14 R15 1 0.00000 -0.13954 0.13742 -0.05198 0.00004 R16 R17 R18 R19 R20 1 -0.13738 0.05203 -0.01127 -0.01565 0.19678 R21 R22 R23 R24 R25 1 0.37803 0.09485 0.13745 0.09487 -0.05195 R26 R27 R28 R29 R30 1 0.19679 -0.01565 -0.01126 -0.13955 0.00000 R31 R32 R33 A1 A2 1 0.13952 0.01127 0.01564 -0.01759 -0.06775 A3 A4 A5 A6 A7 1 -0.06345 -0.02054 0.00000 0.02054 0.06777 A8 A9 A10 A11 A12 1 0.06347 0.01761 0.01760 0.06347 0.06777 A13 A14 A15 A16 A17 1 0.02054 0.00000 -0.02054 -0.06776 -0.06345 A18 D1 D2 D3 D4 1 -0.01759 -0.11639 -0.11230 0.16211 0.16620 D5 D6 D7 D8 D9 1 -0.11225 0.16621 -0.11631 0.16215 0.16215 D10 D11 D12 D13 D14 1 0.16621 -0.11630 -0.11224 -0.11231 0.16619 D15 D16 1 -0.11639 0.16210 Angle between quadratic step and forces= 68.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017819 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R2 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R3 2.62537 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R4 5.05882 -0.00001 0.00000 -0.00047 -0.00047 5.05834 R5 3.81855 0.00001 0.00000 -0.00049 -0.00049 3.81806 R6 4.52108 0.00000 0.00000 -0.00038 -0.00038 4.52070 R7 4.64357 0.00001 0.00000 -0.00026 -0.00026 4.64331 R8 5.24798 -0.00001 0.00000 -0.00045 -0.00045 5.24753 R9 4.52113 0.00000 0.00000 -0.00043 -0.00043 4.52070 R10 4.64357 0.00001 0.00000 -0.00026 -0.00026 4.64331 R11 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R12 2.62542 -0.00002 0.00000 -0.00009 -0.00009 2.62534 R13 5.05849 -0.00002 0.00000 -0.00015 -0.00015 5.05834 R14 5.24716 0.00000 0.00000 0.00037 0.00037 5.24753 R15 5.44089 0.00000 0.00000 -0.00035 -0.00035 5.44054 R16 5.05872 -0.00001 0.00000 -0.00037 -0.00037 5.05834 R17 5.24789 -0.00001 0.00000 -0.00036 -0.00036 5.24753 R18 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R19 2.03322 0.00005 0.00000 0.00011 0.00011 2.03333 R20 4.64373 0.00000 0.00000 -0.00042 -0.00042 4.64331 R21 3.81825 -0.00001 0.00000 -0.00018 -0.00018 3.81806 R22 4.52060 0.00001 0.00000 0.00010 0.00010 4.52070 R23 5.05867 -0.00002 0.00000 -0.00032 -0.00032 5.05834 R24 4.52071 0.00001 0.00000 -0.00001 -0.00001 4.52070 R25 5.24749 0.00000 0.00000 0.00004 0.00004 5.24753 R26 4.64374 -0.00001 0.00000 -0.00044 -0.00044 4.64331 R27 2.03321 0.00005 0.00000 0.00012 0.00012 2.03333 R28 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R29 2.62543 -0.00002 0.00000 -0.00010 -0.00010 2.62534 R30 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R31 2.62537 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R32 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R33 2.03327 0.00002 0.00000 0.00006 0.00006 2.03333 A1 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A2 2.07467 0.00002 0.00000 0.00007 0.00007 2.07474 A3 2.07717 -0.00001 0.00000 -0.00009 -0.00009 2.07707 A4 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A5 2.10319 -0.00001 0.00000 -0.00005 -0.00005 2.10314 A6 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A7 2.07464 0.00001 0.00000 0.00011 0.00011 2.07474 A8 2.07713 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A9 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A10 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A11 2.07720 -0.00002 0.00000 -0.00013 -0.00013 2.07707 A12 2.07460 0.00001 0.00000 0.00014 0.00014 2.07474 A13 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A14 2.10308 0.00000 0.00000 0.00006 0.00006 2.10314 A15 2.06289 0.00000 0.00000 -0.00006 -0.00006 2.06283 A16 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A17 2.07715 0.00000 0.00000 -0.00007 -0.00007 2.07707 A18 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 D1 2.87112 0.00000 0.00000 -0.00008 -0.00008 2.87103 D2 -0.62501 0.00000 0.00000 -0.00002 -0.00002 -0.62503 D3 0.31549 0.00000 0.00000 0.00008 0.00008 0.31556 D4 3.10254 -0.00001 0.00000 0.00014 0.00014 3.10268 D5 0.62481 0.00001 0.00000 0.00022 0.00022 0.62503 D6 -3.10298 0.00001 0.00000 0.00030 0.00030 -3.10268 D7 -2.87131 0.00000 0.00000 0.00027 0.00027 -2.87103 D8 -0.31592 0.00001 0.00000 0.00035 0.00035 -0.31556 D9 -0.31585 0.00001 0.00000 0.00029 0.00029 -0.31556 D10 -3.10307 0.00002 0.00000 0.00038 0.00038 -3.10268 D11 -2.87119 0.00000 0.00000 0.00016 0.00016 -2.87103 D12 0.62478 0.00001 0.00000 0.00025 0.00025 0.62503 D13 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62503 D14 3.10256 -0.00001 0.00000 0.00013 0.00013 3.10268 D15 2.87093 0.00001 0.00000 0.00011 0.00011 2.87103 D16 0.31535 0.00000 0.00000 0.00021 0.00021 0.31556 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-3.567443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.677 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4573 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3925 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4573 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,10) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7767 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8792 -DE/DX = 0.0 ! ! R16 R(4,14) 2.677 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7771 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0759 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4574 -DE/DX = 0.0 ! ! R21 R(6,10) 2.0205 -DE/DX = 0.0 ! ! R22 R(6,11) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,12) 2.6769 -DE/DX = 0.0 ! ! R24 R(7,10) 2.3923 -DE/DX = 0.0 ! ! R25 R(7,12) 2.7769 -DE/DX = 0.0 ! ! R26 R(8,10) 2.4574 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.822 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.87 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0129 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1911 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5041 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1877 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8679 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0105 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8194 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8159 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0151 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8659 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1926 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.4979 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1949 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.8738 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0118 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8183 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5029 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8106 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0761 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7626 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.7991 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7879 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.5138 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.1008 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.097 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.7926 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.5072 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.7972 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) -35.8129 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) 177.7634 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 164.4921 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Feb 21 23:55:41 2009.