Entering Link 1 = C:\G03W\l1.exe PID= 3272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2010 ****************************************** %chk=cope_geometry_chair.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 2 B5 1 A4 5 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 2 B8 1 A7 7 D6 0 C 2 B9 1 A8 7 D7 0 H 10 B10 2 A9 1 D8 0 C 10 B11 2 A10 1 D9 0 H 12 B12 10 A11 2 D10 0 C 12 B13 10 A12 2 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 2.45541 B2 1.0723 B3 1.07398 B4 1.0723 B5 1.07398 B6 1.38858 B7 1.07557 B8 4.02147 B9 3.47096 B10 1.07398 B11 1.38858 B12 1.07557 B13 1.38858 B14 1.0723 B15 1.07398 A1 149.2722 A2 93.26919 A3 149.27222 A4 93.26919 A5 27.85388 A6 117.85387 A7 38.40887 A8 49.20288 A9 107.75227 A10 47.29921 A11 117.85387 A12 124.29224 A13 121.41833 A14 121.12304 D1 179.9789 D2 -0.07748 D3 -179.94062 D4 -0.06307 D5 -179.9949 D6 -93.40148 D7 -80.08865 D8 96.06996 D9 -147.63079 D10 94.21323 D11 -85.79187 D12 179.96224 D13 0.08606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.5935 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6343 calculate D2E/DX2 analytically ! ! R6 R(1,11) 3.1173 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.9251 calculate D2E/DX2 analytically ! ! R8 R(1,13) 3.0739 calculate D2E/DX2 analytically ! ! R9 R(2,3) 1.0723 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.074 calculate D2E/DX2 analytically ! ! R11 R(2,7) 1.3886 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.7274 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.8252 calculate D2E/DX2 analytically ! ! R14 R(2,14) 2.7252 calculate D2E/DX2 analytically ! ! R15 R(2,15) 2.8423 calculate D2E/DX2 analytically ! ! R16 R(2,16) 3.2576 calculate D2E/DX2 analytically ! ! R17 R(3,12) 3.2483 calculate D2E/DX2 analytically ! ! R18 R(3,14) 2.7517 calculate D2E/DX2 analytically ! ! R19 R(4,10) 3.0149 calculate D2E/DX2 analytically ! ! R20 R(4,12) 3.1069 calculate D2E/DX2 analytically ! ! R21 R(5,10) 2.8178 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.91 calculate D2E/DX2 analytically ! ! R23 R(6,14) 3.1392 calculate D2E/DX2 analytically ! ! R24 R(7,8) 1.0756 calculate D2E/DX2 analytically ! ! R25 R(7,9) 3.2489 calculate D2E/DX2 analytically ! ! R26 R(7,10) 2.7965 calculate D2E/DX2 analytically ! ! R27 R(7,11) 3.0905 calculate D2E/DX2 analytically ! ! R28 R(7,12) 2.6563 calculate D2E/DX2 analytically ! ! R29 R(7,13) 3.0256 calculate D2E/DX2 analytically ! ! R30 R(7,14) 3.0021 calculate D2E/DX2 analytically ! ! R31 R(7,16) 3.2851 calculate D2E/DX2 analytically ! ! R32 R(8,10) 3.066 calculate D2E/DX2 analytically ! ! R33 R(8,12) 3.1383 calculate D2E/DX2 analytically ! ! R34 R(8,14) 3.2027 calculate D2E/DX2 analytically ! ! R35 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R36 R(10,11) 1.074 calculate D2E/DX2 analytically ! ! R37 R(10,12) 1.3886 calculate D2E/DX2 analytically ! ! R38 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R39 R(12,14) 1.3886 calculate D2E/DX2 analytically ! ! R40 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R41 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 117.4586 calculate D2E/DX2 analytically ! ! A2 A(4,1,7) 121.1231 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 121.4183 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 117.4585 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 121.4183 calculate D2E/DX2 analytically ! ! A6 A(6,2,7) 121.123 calculate D2E/DX2 analytically ! ! A7 A(1,7,2) 124.2922 calculate D2E/DX2 analytically ! ! A8 A(1,7,8) 117.8539 calculate D2E/DX2 analytically ! ! A9 A(2,7,8) 117.8539 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 117.4586 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 121.4183 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.1231 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 117.8539 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 124.2922 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8539 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.4183 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.123 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4585 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,2) 0.0489 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,8) -179.946 calculate D2E/DX2 analytically ! ! D3 D(5,1,7,2) 179.9914 calculate D2E/DX2 analytically ! ! D4 D(5,1,7,8) -0.0035 calculate D2E/DX2 analytically ! ! D5 D(3,2,7,1) 179.9622 calculate D2E/DX2 analytically ! ! D6 D(3,2,7,8) -0.0429 calculate D2E/DX2 analytically ! ! D7 D(6,2,7,1) 0.0861 calculate D2E/DX2 analytically ! ! D8 D(6,2,7,8) -179.919 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -0.0035 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 179.9914 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -179.946 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 0.0489 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 179.9622 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) 0.0861 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -0.0429 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -179.919 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 85 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 6 0 0.000000 0.000000 2.455411 3 1 0 0.547901 0.000000 3.377162 4 1 0 -1.072230 -0.000395 -0.061246 5 1 0 0.547900 0.000741 -0.921752 6 1 0 -1.072227 -0.002561 2.516657 7 6 0 0.648771 0.000714 1.227705 8 1 0 1.724338 0.001983 1.227705 9 1 0 -0.145491 -2.494173 -0.695800 10 6 0 0.455125 -2.587900 0.187544 11 1 0 1.512035 -2.725477 0.055467 12 6 0 -0.108888 -2.535061 1.455323 13 1 0 -1.173099 -2.396376 1.526503 14 6 0 0.610929 -2.649631 2.637229 15 1 0 0.127385 -2.601516 3.593102 16 1 0 1.675893 -2.788140 2.627395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.455411 0.000000 3 H 3.421319 1.072298 0.000000 4 H 1.073978 2.735551 3.800984 0.000000 5 H 1.072298 3.421319 4.298914 1.834474 0.000000 6 H 2.735551 1.073978 1.834474 2.577903 3.800984 7 C 1.388584 1.388584 2.151823 2.150173 2.151823 8 H 2.116744 2.116745 2.450342 3.079318 2.450342 9 H 2.593493 4.021467 4.826046 2.735038 2.599316 10 C 2.634300 3.470963 4.108466 3.014945 2.817837 11 H 3.117299 3.933726 4.403571 3.757409 3.052340 12 C 2.925125 2.727374 3.248288 3.106854 3.537251 13 H 3.073921 2.825181 3.482729 2.876081 3.834313 14 C 3.787975 2.725222 2.751730 4.139232 4.437881 15 H 4.437848 2.842262 2.644116 4.643185 5.228048 16 H 4.181572 3.257594 3.099716 4.748946 4.652598 6 7 8 9 10 6 H 0.000000 7 C 2.150173 0.000000 8 H 3.079317 1.075568 0.000000 9 H 4.169754 3.248875 3.664277 0.000000 10 C 3.800203 2.796490 3.065995 1.072298 0.000000 11 H 4.488890 3.090547 2.976281 1.834474 1.073978 12 C 2.909984 2.656316 3.138331 2.151823 1.388584 13 H 2.592475 3.025646 3.773135 2.450342 2.116744 14 C 3.139192 3.002085 3.202732 3.421319 2.455411 15 H 3.058165 3.555074 3.863103 4.298914 3.421319 16 H 3.914572 3.285090 3.121900 3.800984 2.735551 11 12 13 14 15 11 H 0.000000 12 C 2.150173 0.000000 13 H 3.079318 1.075568 0.000000 14 C 2.735551 1.388584 2.116745 0.000000 15 H 3.800984 2.151823 2.450342 1.072298 0.000000 16 H 2.577903 2.150173 3.079317 1.073978 1.834474 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 -1.686905 0.806078 -0.130037 2 6 0 -0.854258 -1.502932 -0.194967 3 1 0 -0.496407 -2.368752 0.326684 4 1 0 -1.795913 0.861902 -1.197009 5 1 0 -1.954893 1.673593 0.440421 6 1 0 -0.919698 -1.561559 -1.265346 7 6 0 -1.217636 -0.347517 0.484105 8 1 0 -1.129940 -0.346038 1.556091 9 1 0 0.402439 2.308481 -0.451962 10 6 0 0.839454 1.510751 0.115900 11 1 0 1.010934 1.683625 1.161911 12 6 0 1.173241 0.299589 -0.475570 13 1 0 0.979468 0.183591 -1.527161 14 6 0 1.740883 -0.771601 0.201557 15 1 0 1.979978 -1.687705 -0.301841 16 1 0 1.955356 -0.713349 1.252289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4601761 3.1583905 2.1329728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3080034197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.548171376 A.U. after 14 cycles Convg = 0.6223D-08 -V/T = 2.0029 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 46 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.83D-15 Conv= 1.00D-12. Inverted reduced A of dimension 243 with in-core refinement. Isotropic polarizability for W= 0.000000 89.92 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 -- -11.18084 -11.17984 -11.16744 -11.16522 -11.16476 Alpha occ. eigenvalues -- -11.16437 -1.07742 -1.04152 -0.92237 -0.88905 Alpha occ. eigenvalues -- -0.75602 -0.75141 -0.64955 -0.64510 -0.60011 Alpha occ. eigenvalues -- -0.59149 -0.53811 -0.52390 -0.50698 -0.49618 Alpha occ. eigenvalues -- -0.46990 -0.31971 -0.23083 Alpha virt. eigenvalues -- 0.05727 0.22541 0.25196 0.27003 0.28844 Alpha virt. eigenvalues -- 0.31069 0.32217 0.33627 0.35716 0.37548 Alpha virt. eigenvalues -- 0.38215 0.38860 0.42670 0.52657 0.54627 Alpha virt. eigenvalues -- 0.58174 0.60639 0.85685 0.87268 0.89859 Alpha virt. eigenvalues -- 0.94545 0.98523 1.00321 1.02760 1.03391 Alpha virt. eigenvalues -- 1.05375 1.07172 1.09665 1.09796 1.12854 Alpha virt. eigenvalues -- 1.19777 1.28886 1.30018 1.32066 1.35051 Alpha virt. eigenvalues -- 1.35294 1.37772 1.38723 1.40693 1.42802 Alpha virt. eigenvalues -- 1.44566 1.51579 1.56811 1.65766 1.71888 Alpha virt. eigenvalues -- 1.75355 1.81630 1.99625 2.03918 2.24698 Alpha virt. eigenvalues -- 2.32828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279045 -0.093927 0.002296 0.392961 0.389916 0.001351 2 C -0.093927 5.299104 0.392994 0.001533 0.002247 0.396044 3 H 0.002296 0.392994 0.456612 0.000018 -0.000043 -0.021436 4 H 0.392961 0.001533 0.000018 0.461549 -0.021092 0.001593 5 H 0.389916 0.002247 -0.000043 -0.021092 0.450965 0.000019 6 H 0.001351 0.396044 -0.021436 0.001593 0.000019 0.472510 7 C 0.437534 0.466159 -0.045258 -0.051212 -0.044901 -0.053678 8 H -0.038035 -0.035645 -0.001380 0.001838 -0.001275 0.001864 9 H -0.001788 -0.000019 -0.000001 -0.000043 -0.000302 -0.000001 10 C 0.064670 -0.016482 -0.000024 -0.001190 -0.000679 0.000104 11 H -0.000615 0.000060 0.000000 0.000033 0.000023 0.000001 12 C -0.016866 -0.034510 0.000015 0.000092 0.000263 -0.000347 13 H 0.000064 -0.000430 0.000024 0.000316 0.000007 0.000608 14 C -0.005669 0.049679 -0.000216 0.000020 -0.000010 -0.000625 15 H -0.000010 -0.000222 -0.000028 0.000000 0.000000 -0.000015 16 H 0.000003 -0.000061 0.000012 0.000001 0.000001 0.000019 7 8 9 10 11 12 1 C 0.437534 -0.038035 -0.001788 0.064670 -0.000615 -0.016866 2 C 0.466159 -0.035645 -0.000019 -0.016482 0.000060 -0.034510 3 H -0.045258 -0.001380 -0.000001 -0.000024 0.000000 0.000015 4 H -0.051212 0.001838 -0.000043 -0.001190 0.000033 0.000092 5 H -0.044901 -0.001275 -0.000302 -0.000679 0.000023 0.000263 6 H -0.053678 0.001864 -0.000001 0.000104 0.000001 -0.000347 7 C 5.249944 0.403145 -0.000189 -0.029672 0.000149 -0.071570 8 H 0.403145 0.448285 0.000015 0.000109 0.000202 -0.000109 9 H -0.000189 0.000015 0.456263 0.393847 -0.021045 -0.046371 10 C -0.029672 0.000109 0.393847 5.302106 0.396576 0.442713 11 H 0.000149 0.000202 -0.021045 0.396576 0.468841 -0.053119 12 C -0.071570 -0.000109 -0.046371 0.442713 -0.053119 5.259773 13 H -0.000582 0.000033 -0.001320 -0.036492 0.001862 0.403173 14 C -0.014935 0.000215 0.002297 -0.091375 0.001326 0.457743 15 H 0.000211 0.000003 -0.000043 0.002229 0.000020 -0.045107 16 H 0.000196 0.000165 0.000016 0.001484 0.001608 -0.050976 13 14 15 16 1 C 0.000064 -0.005669 -0.000010 0.000003 2 C -0.000430 0.049679 -0.000222 -0.000061 3 H 0.000024 -0.000216 -0.000028 0.000012 4 H 0.000316 0.000020 0.000000 0.000001 5 H 0.000007 -0.000010 0.000000 0.000001 6 H 0.000608 -0.000625 -0.000015 0.000019 7 C -0.000582 -0.014935 0.000211 0.000196 8 H 0.000033 0.000215 0.000003 0.000165 9 H -0.001320 0.002297 -0.000043 0.000016 10 C -0.036492 -0.091375 0.002229 0.001484 11 H 0.001862 0.001326 0.000020 0.001608 12 C 0.403173 0.457743 -0.045107 -0.050976 13 H 0.449012 -0.037739 -0.001245 0.001833 14 C -0.037739 5.257594 0.389875 0.392859 15 H -0.001245 0.389875 0.453062 -0.021113 16 H 0.001833 0.392859 -0.021113 0.460845 Mulliken atomic charges: 1 1 C -0.410930 2 C -0.426523 3 H 0.216416 4 H 0.213582 5 H 0.224861 6 H 0.201990 7 C -0.245341 8 H 0.220571 9 H 0.218683 10 C -0.427924 11 H 0.204078 12 C -0.244795 13 H 0.220877 14 C -0.401038 15 H 0.222384 16 H 0.213110 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027514 2 C -0.008117 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.024771 8 H 0.000000 9 H 0.000000 10 C -0.005163 11 H 0.000000 12 C -0.023919 13 H 0.000000 14 C 0.034456 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.075807 2 C -0.042508 3 H 0.052631 4 H 0.015235 5 H 0.036575 6 H 0.013403 7 C -0.186427 8 H 0.022080 9 H 0.060052 10 C -0.033306 11 H 0.014464 12 C -0.185610 13 H 0.027966 14 C 0.071519 15 H 0.036357 16 H 0.021761 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.127618 2 C 0.023526 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.164347 8 H 0.000000 9 H 0.000000 10 C 0.041210 11 H 0.000000 12 C -0.157643 13 H 0.000000 14 C 0.129637 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 638.2406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0390 Y= 0.0096 Z= 0.0368 Tot= 0.0545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1567 YY= -37.4806 ZZ= -35.7328 XY= -4.2638 XZ= 1.6789 YZ= 0.4827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0333 YY= 1.6428 ZZ= 3.3905 XY= -4.2638 XZ= 1.6789 YZ= 0.4827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0395 YYY= -0.4482 ZZZ= 0.0790 XYY= -0.0499 XXY= 0.1925 XXZ= 1.6092 XZZ= -0.2058 YZZ= 0.0835 YYZ= 0.3255 XYZ= 0.5447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -503.2590 YYYY= -317.6945 ZZZZ= -91.4631 XXXY= -24.1408 XXXZ= 9.0533 YYYX= -18.5490 YYYZ= 0.6182 ZZZX= 4.5838 ZZZY= 1.2963 XXYY= -134.2709 XXZZ= -87.8128 YYZZ= -68.8103 XXYZ= 2.7966 YYXZ= 0.6455 ZZXY= -1.8428 N-N= 2.213080034197D+02 E-N=-9.805313983953D+02 KE= 2.308832791685D+02 Exact polarizability: 126.923 6.119 90.146 15.843 4.563 52.700 Approx polarizability: 106.742 -0.891 90.034 14.614 4.055 49.203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019251976 -0.036046942 0.018091306 2 6 0.023786088 -0.018800058 -0.018212847 3 1 -0.000188976 0.007397487 -0.001639997 4 1 0.000850280 0.002148418 0.000152130 5 1 -0.000258101 0.006748889 0.001269403 6 1 0.000881485 0.001199339 0.000177864 7 6 -0.018601700 0.042528782 0.010780595 8 1 -0.001188803 -0.001532161 -0.000174701 9 1 -0.001020792 -0.011303389 0.001447466 10 6 -0.015809848 0.029415333 0.009230184 11 1 -0.000777713 0.000385915 0.000029318 12 6 0.015896273 -0.045852027 0.005091279 13 1 0.001840670 0.000503116 0.000082575 14 6 -0.023372721 0.028683445 -0.024501386 15 1 -0.000675627 -0.005664761 -0.001516563 16 1 -0.000612491 0.000188614 -0.000306626 ------------------------------------------------------------------- Cartesian Forces: Max 0.045852027 RMS 0.015381732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028877986 RMS 0.006943013 Search for a saddle point. Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01538 -0.00096 0.00235 0.00407 0.00679 Eigenvalues --- 0.00697 0.01057 0.01094 0.01351 0.01457 Eigenvalues --- 0.01503 0.01870 0.02028 0.02116 0.02145 Eigenvalues --- 0.03200 0.06488 0.09277 0.09872 0.11165 Eigenvalues --- 0.11273 0.11794 0.12076 0.12503 0.12640 Eigenvalues --- 0.13983 0.15992 0.16750 0.27902 0.31581 Eigenvalues --- 0.33162 0.34458 0.35077 0.35911 0.37398 Eigenvalues --- 0.38186 0.38575 0.39002 0.39054 0.41275 Eigenvalues --- 0.43775 0.504571000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00461 -0.00076 -0.07509 0.14740 0.36296 R6 R7 R8 R9 R10 1 0.31651 0.08602 -0.00781 -0.00387 0.00406 R11 R12 R13 R14 R15 1 0.07498 -0.05596 0.03276 -0.32334 -0.18459 R16 R17 R18 R19 R20 1 -0.30087 0.10425 -0.16878 0.29966 -0.01950 R21 R22 R23 R24 R25 1 0.19547 0.02298 -0.27705 -0.00062 -0.11622 R26 R27 R28 R29 R30 1 0.08252 -0.01632 0.01284 0.01354 -0.05819 R31 R32 R33 R34 R35 1 0.00054 -0.00201 0.01092 0.01131 0.00458 R36 R37 R38 R39 R40 1 -0.00498 -0.07834 -0.00033 0.07222 -0.00020 R41 A1 A2 A3 A4 1 0.00614 -0.01191 0.01305 -0.00096 0.01347 A5 A6 A7 A8 A9 1 0.00471 -0.01783 -0.00336 0.02031 -0.01695 A10 A11 A12 A13 A14 1 -0.01557 -0.00044 0.01621 0.02004 0.00160 A15 A16 A17 A18 D1 1 -0.02164 0.00627 -0.01143 0.00548 -0.08461 D2 D3 D4 D5 D6 1 -0.07024 0.13286 0.14722 0.15837 0.14401 D7 D8 D9 D10 D11 1 -0.03820 -0.05256 0.17168 0.17917 -0.06155 D12 D13 D14 D15 D16 1 -0.05406 0.13176 -0.04592 0.13925 -0.03842 RFO step: Lambda0=1.647355891D-03 Lambda=-2.74888710D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.02365261 RMS(Int)= 0.00063383 Iteration 2 RMS(Cart)= 0.00037658 RMS(Int)= 0.00041629 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00041629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 0.00202 0.00000 0.00164 0.00176 2.03129 R2 2.02635 -0.00173 0.00000 -0.00068 -0.00079 2.02555 R3 2.62404 -0.02027 0.00000 -0.01944 -0.01933 2.60471 R4 4.90099 0.00472 0.00000 0.02805 0.02850 4.92949 R5 4.97811 -0.00593 0.00000 -0.02719 -0.02690 4.95120 R6 5.89084 -0.00897 0.00000 -0.03547 -0.03557 5.85527 R7 5.52768 -0.00251 0.00000 -0.00558 -0.00553 5.52216 R8 5.80887 -0.00116 0.00000 0.00243 0.00246 5.81133 R9 2.02635 -0.00246 0.00000 -0.00391 -0.00375 2.02260 R10 2.02952 0.00260 0.00000 0.00205 0.00227 2.03180 R11 2.62404 -0.02842 0.00000 -0.01236 -0.01190 2.61215 R12 5.15399 0.00277 0.00000 0.00749 0.00757 5.16156 R13 5.33882 0.00324 0.00000 0.04539 0.04537 5.38419 R14 5.14992 -0.00343 0.00000 -0.10431 -0.10412 5.04581 R15 5.37110 0.00294 0.00000 -0.03235 -0.03156 5.33954 R16 6.15596 -0.00721 0.00000 -0.11584 -0.11633 6.03963 R17 6.13837 -0.00049 0.00000 0.06903 0.06839 6.20676 R18 5.20002 0.00572 0.00000 -0.02193 -0.02098 5.17904 R19 5.69742 -0.00682 0.00000 -0.02294 -0.02309 5.67433 R20 5.87110 0.00177 0.00000 -0.00803 -0.00815 5.86295 R21 5.32494 0.00143 0.00000 0.01639 0.01669 5.34163 R22 5.49907 0.00350 0.00000 0.00925 0.00928 5.50835 R23 5.93221 -0.00884 0.00000 -0.11018 -0.11062 5.82159 R24 2.03253 -0.00356 0.00000 -0.00266 -0.00249 2.03004 R25 6.13948 0.00135 0.00000 0.05070 0.05073 6.19022 R26 5.28460 0.00161 0.00000 0.01563 0.01575 5.30035 R27 5.84029 0.00328 0.00000 0.00097 0.00085 5.84114 R28 5.01971 0.01153 0.00000 0.05830 0.05786 5.07757 R29 5.71764 0.00391 0.00000 0.06423 0.06376 5.78140 R30 5.67312 -0.00383 0.00000 -0.02329 -0.02350 5.64962 R31 6.20792 0.00052 0.00000 -0.02035 -0.02063 6.18729 R32 5.79389 0.00075 0.00000 0.01809 0.01825 5.81214 R33 5.93059 0.00413 0.00000 0.06129 0.06081 5.99139 R34 6.05229 -0.00103 0.00000 0.00853 0.00866 6.06095 R35 2.02635 -0.00316 0.00000 -0.00373 -0.00383 2.02252 R36 2.02952 0.00302 0.00000 0.00220 0.00231 2.03183 R37 2.62404 -0.01803 0.00000 -0.01843 -0.01842 2.60562 R38 2.03253 -0.00425 0.00000 -0.00272 -0.00249 2.03004 R39 2.62404 -0.02888 0.00000 -0.01402 -0.01366 2.61039 R40 2.02635 -0.00217 0.00000 -0.00098 -0.00125 2.02510 R41 2.02952 0.00363 0.00000 0.00355 0.00398 2.03350 A1 2.05004 0.00084 0.00000 -0.00219 -0.00255 2.04749 A2 2.11400 -0.00032 0.00000 0.00313 0.00288 2.11688 A3 2.11915 -0.00053 0.00000 -0.00098 -0.00142 2.11773 A4 2.05004 0.00210 0.00000 0.00087 0.00015 2.05019 A5 2.11915 -0.00097 0.00000 -0.00020 -0.00099 2.11816 A6 2.11400 -0.00112 0.00000 -0.00054 -0.00136 2.11264 A7 2.16931 0.00431 0.00000 0.01001 0.00958 2.17889 A8 2.05694 -0.00275 0.00000 -0.00421 -0.00442 2.05251 A9 2.05694 -0.00156 0.00000 -0.00579 -0.00593 2.05100 A10 2.05004 0.00248 0.00000 0.00067 0.00050 2.05053 A11 2.11915 -0.00113 0.00000 -0.00336 -0.00370 2.11545 A12 2.11400 -0.00136 0.00000 0.00265 0.00253 2.11652 A13 2.05694 -0.00141 0.00000 -0.00422 -0.00445 2.05249 A14 2.16931 0.00591 0.00000 0.01344 0.01301 2.18232 A15 2.05694 -0.00451 0.00000 -0.00922 -0.00945 2.04749 A16 2.11915 -0.00209 0.00000 -0.00048 -0.00169 2.11746 A17 2.11400 0.00103 0.00000 0.00301 0.00250 2.11650 A18 2.05004 0.00108 0.00000 -0.00240 -0.00319 2.04685 D1 0.00085 0.00876 0.00000 0.05172 0.05213 0.05299 D2 -3.14065 0.00263 0.00000 0.00852 0.00850 -3.13215 D3 3.14144 -0.00163 0.00000 0.00113 0.00159 -3.14015 D4 -0.00006 -0.00777 0.00000 -0.04207 -0.04205 -0.04211 D5 3.14093 -0.00111 0.00000 0.01805 0.01746 -3.12480 D6 -0.00075 0.00503 0.00000 0.06125 0.06106 0.06031 D7 0.00150 -0.00795 0.00000 -0.05732 -0.05780 -0.05630 D8 -3.14018 -0.00181 0.00000 -0.01412 -0.01420 3.12880 D9 -0.00006 -0.00775 0.00000 -0.03741 -0.03729 -0.03735 D10 3.14144 -0.00206 0.00000 0.00873 0.00941 -3.13234 D11 -3.14065 0.00075 0.00000 0.00223 0.00212 -3.13853 D12 0.00085 0.00645 0.00000 0.04838 0.04881 0.04967 D13 3.14093 -0.00017 0.00000 0.02219 0.02133 -3.12092 D14 0.00150 -0.00729 0.00000 -0.05611 -0.05684 -0.05534 D15 -0.00075 0.00553 0.00000 0.06834 0.06791 0.06716 D16 -3.14018 -0.00160 0.00000 -0.00997 -0.01027 3.13274 Item Value Threshold Converged? Maximum Force 0.028878 0.000450 NO RMS Force 0.006943 0.000300 NO Maximum Displacement 0.074549 0.001800 NO RMS Displacement 0.023664 0.001200 NO Predicted change in Energy=-8.472146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000749 -0.010660 0.009924 2 6 0 0.023044 -0.019803 2.456757 3 1 0 0.582856 0.017411 3.368236 4 1 0 -1.072511 -0.010856 -0.049633 5 1 0 0.544555 0.016758 -0.913355 6 1 0 -1.049427 -0.017338 2.533013 7 6 0 0.650237 0.014030 1.225414 8 1 0 1.724414 0.021772 1.215667 9 1 0 -0.147811 -2.518317 -0.693096 10 6 0 0.455407 -2.584789 0.188487 11 1 0 1.514653 -2.713711 0.056453 12 6 0 -0.110564 -2.553533 1.445423 13 1 0 -1.175176 -2.424698 1.508793 14 6 0 0.591319 -2.622786 2.633157 15 1 0 0.087936 -2.612065 3.579148 16 1 0 1.658664 -2.759206 2.644018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.446952 0.000000 3 H 3.408504 1.070312 0.000000 4 H 1.074911 2.735382 3.797745 0.000000 5 H 1.071877 3.410421 4.281763 1.833489 0.000000 6 H 2.732928 1.075182 1.833890 2.582758 3.797288 7 C 1.378355 1.382289 2.143884 2.143415 2.141381 8 H 2.103780 2.106346 2.436540 3.069991 2.434098 9 H 2.608573 4.024095 4.843368 2.748905 2.637137 10 C 2.620064 3.451252 4.110777 3.002727 2.826667 11 H 3.098476 3.904292 4.392628 3.743007 3.055663 12 C 2.922200 2.731380 3.284478 3.102539 3.549565 13 H 3.075222 2.849190 3.537245 2.875042 3.845125 14 C 3.748777 2.670126 2.740630 4.097301 4.421213 15 H 4.417496 2.825561 2.683947 4.613131 5.225112 16 H 4.152305 3.196036 3.064548 4.718952 4.647808 6 7 8 9 10 6 H 0.000000 7 C 2.144682 0.000000 8 H 3.071014 1.074249 0.000000 9 H 4.180381 3.275721 3.687907 0.000000 10 C 3.788553 2.804824 3.075652 1.070271 0.000000 11 H 4.469707 3.090996 2.978362 1.834064 1.075200 12 C 2.914894 2.686933 3.170509 2.139133 1.378836 13 H 2.619202 3.059385 3.805097 2.431576 2.104196 14 C 3.080655 2.989651 3.207314 3.408986 2.448740 15 H 3.020033 3.571081 3.898871 4.279770 3.410624 16 H 3.855376 3.274172 3.127035 3.802330 2.740051 11 12 13 14 15 11 H 0.000000 12 C 2.143881 0.000000 13 H 3.070505 1.074250 0.000000 14 C 2.738652 1.381357 2.103316 0.000000 15 H 3.802004 2.143737 2.432473 1.071638 0.000000 16 H 2.591969 2.146881 3.071039 1.076082 1.833931 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 -1.662763 0.820258 -0.145691 2 6 0 -0.849133 -1.486962 -0.193821 3 1 0 -0.545373 -2.362895 0.341005 4 1 0 -1.757900 0.882537 -1.214571 5 1 0 -1.953368 1.679877 0.424856 6 1 0 -0.902125 -1.553788 -1.265615 7 6 0 -1.241051 -0.339072 0.469105 8 1 0 -1.175714 -0.338412 1.541365 9 1 0 0.457894 2.311220 -0.436369 10 6 0 0.852565 1.497440 0.135887 11 1 0 1.005418 1.658674 1.187882 12 6 0 1.195900 0.303595 -0.462482 13 1 0 1.020203 0.207246 -1.517878 14 6 0 1.700683 -0.798863 0.199279 15 1 0 1.965676 -1.692719 -0.329122 16 1 0 1.908092 -0.770113 1.254793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4770996 3.1877551 2.1469635 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9886378846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.556638541 A.U. after 13 cycles Convg = 0.2563D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014673092 -0.031320291 0.012317355 2 6 0.018043017 -0.018237768 -0.011548794 3 1 0.000100671 0.006640213 -0.000247680 4 1 0.001399662 0.001139987 0.000135382 5 1 -0.000363903 0.005347528 0.000839547 6 1 0.001705051 0.000093562 0.000482363 7 6 -0.010917621 0.035925030 0.008895900 8 1 0.000334622 -0.000278729 -0.000157730 9 1 -0.001058630 -0.010064053 -0.000129350 10 6 -0.011938247 0.025679695 0.005450456 11 1 -0.001529315 0.000941175 -0.000073090 12 6 0.008831348 -0.038580191 0.002530923 13 1 -0.000045393 -0.000612986 -0.000102497 14 6 -0.016924074 0.026073062 -0.017098592 15 1 -0.000436913 -0.004373442 -0.000983112 16 1 -0.001873367 0.001627208 -0.000311081 ------------------------------------------------------------------- Cartesian Forces: Max 0.038580191 RMS 0.012503642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019074438 RMS 0.005034851 Search for a saddle point. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.01573 -0.00103 0.00235 0.00411 0.00679 Eigenvalues --- 0.00697 0.01056 0.01095 0.01351 0.01456 Eigenvalues --- 0.01505 0.01876 0.02032 0.02116 0.02142 Eigenvalues --- 0.03196 0.06469 0.09265 0.09859 0.11158 Eigenvalues --- 0.11260 0.11772 0.12069 0.12467 0.12624 Eigenvalues --- 0.13972 0.15985 0.16729 0.27895 0.31577 Eigenvalues --- 0.33160 0.34455 0.35064 0.35905 0.37387 Eigenvalues --- 0.38182 0.38568 0.38999 0.39033 0.41267 Eigenvalues --- 0.43765 0.504711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00527 -0.00035 -0.07591 0.14558 0.35647 R6 R7 R8 R9 R10 1 0.30802 0.08428 -0.00617 -0.00236 0.00457 R11 R12 R13 R14 R15 1 0.07729 -0.05589 0.03705 -0.33173 -0.18536 R16 R17 R18 R19 R20 1 -0.31081 0.10526 -0.16698 0.29248 -0.02296 R21 R22 R23 R24 R25 1 0.19163 0.02309 -0.28625 -0.00069 -0.10933 R26 R27 R28 R29 R30 1 0.08290 -0.01869 0.01584 0.01890 -0.06321 R31 R32 R33 R34 R35 1 -0.00409 0.00150 0.01616 0.01177 0.00433 R36 R37 R38 R39 R40 1 -0.00557 -0.07906 -0.00016 0.07514 -0.00030 R41 A1 A2 A3 A4 1 0.00709 -0.00897 0.01566 0.00242 0.00945 A5 A6 A7 A8 A9 1 0.00028 -0.02188 -0.00346 0.02038 -0.01649 A10 A11 A12 A13 A14 1 -0.01326 0.00268 0.01824 0.02022 0.00104 A15 A16 A17 A18 D1 1 -0.02165 0.00114 -0.01425 0.00174 -0.08208 D2 D3 D4 D5 D6 1 -0.07028 0.13269 0.14449 0.15823 0.14560 D7 D8 D9 D10 D11 1 -0.04267 -0.05530 0.16776 0.17861 -0.06210 D12 D13 D14 D15 D16 1 -0.05124 0.13035 -0.05138 0.14016 -0.04156 RFO step: Lambda0=5.471808641D-04 Lambda=-2.38784488D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.02165268 RMS(Int)= 0.00051842 Iteration 2 RMS(Cart)= 0.00032280 RMS(Int)= 0.00032757 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00032757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03129 0.00140 0.00000 0.00148 0.00161 2.03290 R2 2.02555 -0.00113 0.00000 -0.00024 -0.00034 2.02522 R3 2.60471 -0.01322 0.00000 -0.01021 -0.01004 2.59467 R4 4.92949 0.00361 0.00000 0.01878 0.01923 4.94872 R5 4.95120 -0.00557 0.00000 -0.05153 -0.05132 4.89988 R6 5.85527 -0.00782 0.00000 -0.06129 -0.06140 5.79387 R7 5.52216 -0.00205 0.00000 -0.01444 -0.01442 5.50774 R8 5.81133 -0.00064 0.00000 0.00668 0.00672 5.81805 R9 2.02260 -0.00171 0.00000 -0.00207 -0.00197 2.02063 R10 2.03180 0.00176 0.00000 0.00155 0.00170 2.03350 R11 2.61215 -0.01867 0.00000 -0.00834 -0.00802 2.60413 R12 5.16156 0.00207 0.00000 0.00879 0.00893 5.17049 R13 5.38419 0.00324 0.00000 0.04991 0.04987 5.43406 R14 5.04581 -0.00394 0.00000 -0.09234 -0.09218 4.95362 R15 5.33954 0.00192 0.00000 -0.02837 -0.02780 5.31174 R16 6.03963 -0.00714 0.00000 -0.10939 -0.10976 5.92987 R17 6.20676 0.00120 0.00000 0.06564 0.06518 6.27194 R18 5.17904 0.00391 0.00000 -0.01493 -0.01426 5.16478 R19 5.67433 -0.00605 0.00000 -0.04913 -0.04931 5.62502 R20 5.86295 0.00087 0.00000 -0.01892 -0.01904 5.84390 R21 5.34163 0.00096 0.00000 -0.00221 -0.00196 5.33967 R22 5.50835 0.00241 0.00000 0.00090 0.00096 5.50931 R23 5.82159 -0.00805 0.00000 -0.10300 -0.10333 5.71826 R24 2.03004 -0.00238 0.00000 -0.00159 -0.00143 2.02860 R25 6.19022 0.00276 0.00000 0.06031 0.06019 6.25041 R26 5.30035 0.00122 0.00000 0.00926 0.00939 5.30974 R27 5.84114 0.00204 0.00000 -0.00755 -0.00764 5.83349 R28 5.07757 0.00867 0.00000 0.05532 0.05501 5.13258 R29 5.78140 0.00408 0.00000 0.07152 0.07111 5.85251 R30 5.64962 -0.00304 0.00000 -0.02463 -0.02472 5.62491 R31 6.18729 -0.00035 0.00000 -0.03234 -0.03254 6.15475 R32 5.81214 0.00104 0.00000 0.02409 0.02424 5.83638 R33 5.99139 0.00415 0.00000 0.06766 0.06723 6.05863 R34 6.06095 -0.00041 0.00000 0.01043 0.01053 6.07147 R35 2.02252 -0.00220 0.00000 -0.00237 -0.00240 2.02012 R36 2.03183 0.00208 0.00000 0.00177 0.00187 2.03371 R37 2.60562 -0.01172 0.00000 -0.01000 -0.00994 2.59568 R38 2.03004 -0.00284 0.00000 -0.00152 -0.00131 2.02873 R39 2.61039 -0.01907 0.00000 -0.00929 -0.00903 2.60136 R40 2.02510 -0.00134 0.00000 -0.00035 -0.00056 2.02454 R41 2.03350 0.00248 0.00000 0.00270 0.00301 2.03651 A1 2.04749 0.00036 0.00000 -0.00252 -0.00299 2.04449 A2 2.11688 -0.00019 0.00000 0.00196 0.00160 2.11848 A3 2.11773 -0.00054 0.00000 -0.00185 -0.00236 2.11536 A4 2.05019 0.00122 0.00000 -0.00157 -0.00208 2.04811 A5 2.11816 -0.00086 0.00000 -0.00171 -0.00222 2.11593 A6 2.11264 -0.00072 0.00000 -0.00056 -0.00118 2.11146 A7 2.17889 0.00312 0.00000 0.00667 0.00618 2.18507 A8 2.05251 -0.00207 0.00000 -0.00417 -0.00432 2.04819 A9 2.05100 -0.00124 0.00000 -0.00399 -0.00408 2.04693 A10 2.05053 0.00158 0.00000 -0.00036 -0.00068 2.04985 A11 2.11545 -0.00096 0.00000 -0.00265 -0.00305 2.11241 A12 2.11652 -0.00086 0.00000 0.00134 0.00105 2.11757 A13 2.05249 -0.00119 0.00000 -0.00422 -0.00438 2.04811 A14 2.18232 0.00422 0.00000 0.00926 0.00873 2.19105 A15 2.04749 -0.00323 0.00000 -0.00671 -0.00684 2.04065 A16 2.11746 -0.00168 0.00000 -0.00244 -0.00324 2.11422 A17 2.11650 0.00080 0.00000 0.00208 0.00170 2.11820 A18 2.04685 0.00049 0.00000 -0.00373 -0.00429 2.04256 D1 0.05299 0.00760 0.00000 0.05458 0.05492 0.10791 D2 -3.13215 0.00215 0.00000 0.01273 0.01278 -3.11937 D3 -3.14015 -0.00116 0.00000 -0.00255 -0.00219 3.14084 D4 -0.04211 -0.00661 0.00000 -0.04440 -0.04433 -0.08644 D5 -3.12480 -0.00102 0.00000 0.00879 0.00836 -3.11644 D6 0.06031 0.00445 0.00000 0.05061 0.05048 0.11078 D7 -0.05630 -0.00692 0.00000 -0.05468 -0.05500 -0.11131 D8 3.12880 -0.00145 0.00000 -0.01287 -0.01289 3.11592 D9 -0.03735 -0.00649 0.00000 -0.04334 -0.04320 -0.08055 D10 -3.13234 -0.00122 0.00000 0.00094 0.00143 -3.13091 D11 -3.13853 0.00069 0.00000 0.00654 0.00650 -3.13203 D12 0.04967 0.00596 0.00000 0.05081 0.05113 0.10080 D13 -3.12092 -0.00027 0.00000 0.01192 0.01128 -3.10964 D14 -0.05534 -0.00654 0.00000 -0.05356 -0.05408 -0.10942 D15 0.06716 0.00494 0.00000 0.05602 0.05568 0.12284 D16 3.13274 -0.00133 0.00000 -0.00946 -0.00968 3.12306 Item Value Threshold Converged? Maximum Force 0.019074 0.000450 NO RMS Force 0.005035 0.000300 NO Maximum Displacement 0.057485 0.001800 NO RMS Displacement 0.021629 0.001200 NO Predicted change in Energy=-7.577682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005773 -0.027317 0.017720 2 6 0 0.043224 -0.036606 2.459823 3 1 0 0.609802 0.034060 3.363888 4 1 0 -1.068338 -0.026802 -0.041890 5 1 0 0.546691 0.028119 -0.905790 6 1 0 -1.029313 -0.033132 2.547034 7 6 0 0.654775 0.026272 1.226507 8 1 0 1.727996 0.043464 1.209782 9 1 0 -0.154889 -2.542583 -0.693251 10 6 0 0.451330 -2.576064 0.186602 11 1 0 1.512365 -2.697363 0.053638 12 6 0 -0.115528 -2.569668 1.437738 13 1 0 -1.181179 -2.453298 1.495771 14 6 0 0.574112 -2.598062 2.628770 15 1 0 0.058006 -2.620027 3.567345 16 1 0 1.643516 -2.728786 2.654717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.442407 0.000000 3 H 3.400802 1.069270 0.000000 4 H 1.075763 2.737560 3.797259 0.000000 5 H 1.071698 3.403677 4.270148 1.832391 0.000000 6 H 2.732922 1.076083 1.832612 2.589226 3.795989 7 C 1.373041 1.378047 2.137867 2.140272 2.135035 8 H 2.095728 2.099397 2.427059 3.064491 2.423090 9 H 2.618751 4.032498 4.866643 2.754599 2.673181 10 C 2.592905 3.432628 4.114974 2.976632 2.825629 11 H 3.065984 3.876561 4.385550 3.714976 3.046519 12 C 2.914569 2.736104 3.318969 3.092461 3.560779 13 H 3.078778 2.875580 3.589489 2.874895 3.861406 14 C 3.708008 2.621344 2.733082 4.054805 4.403486 15 H 4.395988 2.810852 2.718465 4.584762 5.221152 16 H 4.115081 3.137954 3.033943 4.682581 4.634734 6 7 8 9 10 6 H 0.000000 7 C 2.140904 0.000000 8 H 3.065431 1.073490 0.000000 9 H 4.190633 3.307574 3.722154 0.000000 10 C 3.772326 2.809795 3.088479 1.069001 0.000000 11 H 4.446940 3.086952 2.982499 1.833448 1.076191 12 C 2.915399 2.716043 3.206088 2.131524 1.373576 13 H 2.642995 3.097015 3.844335 2.419309 2.096206 14 C 3.025974 2.976572 3.212886 3.401521 2.445352 15 H 2.985853 3.583093 3.929523 4.266614 3.403831 16 H 3.797652 3.256953 3.127354 3.804973 2.745219 11 12 13 14 15 11 H 0.000000 12 C 2.140578 0.000000 13 H 3.065043 1.073556 0.000000 14 C 2.742533 1.376578 2.094204 0.000000 15 H 3.803588 2.137259 2.419669 1.071341 0.000000 16 H 2.604573 2.144900 3.065608 1.077677 1.832638 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 -1.633203 0.837412 -0.158823 2 6 0 -0.845346 -1.474130 -0.196301 3 1 0 -0.592247 -2.360670 0.345295 4 1 0 -1.713990 0.907614 -1.229249 5 1 0 -1.948580 1.687795 0.412074 6 1 0 -0.882133 -1.544015 -1.269482 7 6 0 -1.262293 -0.333480 0.454918 8 1 0 -1.222599 -0.336993 1.527668 9 1 0 0.511689 2.316380 -0.423304 10 6 0 0.857905 1.485528 0.153396 11 1 0 0.990980 1.636540 1.210597 12 6 0 1.217518 0.305293 -0.450287 13 1 0 1.065005 0.226916 -1.510060 14 6 0 1.662682 -0.823122 0.200464 15 1 0 1.952594 -1.698788 -0.344449 16 1 0 1.855711 -0.819785 1.260708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4817600 3.2226295 2.1616483 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5371291326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.564191483 A.U. after 12 cycles Convg = 0.7961D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011615734 -0.027533872 0.008778369 2 6 0.014133708 -0.017542068 -0.007057458 3 1 0.000258081 0.005845885 0.000614682 4 1 0.001940335 0.000075689 0.000206830 5 1 -0.000437681 0.004010054 0.000539722 6 1 0.002292402 -0.000773032 0.000584235 7 6 -0.005866202 0.030131638 0.007268304 8 1 0.001318940 0.000887178 -0.000122621 9 1 -0.000998626 -0.008895530 -0.001124734 10 6 -0.009446927 0.022919478 0.003073676 11 1 -0.002132836 0.001614277 -0.000095319 12 6 0.004204861 -0.032407835 0.000654428 13 1 -0.001287612 -0.001745025 -0.000213890 14 6 -0.012510646 0.023895875 -0.012085376 15 1 -0.000270665 -0.003213932 -0.000561689 16 1 -0.002812866 0.002731219 -0.000459161 ------------------------------------------------------------------- Cartesian Forces: Max 0.032407835 RMS 0.010479984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012527108 RMS 0.003831241 Search for a saddle point. Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.01599 -0.00099 0.00236 0.00416 0.00681 Eigenvalues --- 0.00697 0.01055 0.01097 0.01350 0.01454 Eigenvalues --- 0.01507 0.01880 0.02053 0.02116 0.02138 Eigenvalues --- 0.03190 0.06422 0.09234 0.09821 0.11132 Eigenvalues --- 0.11230 0.11717 0.12045 0.12372 0.12573 Eigenvalues --- 0.13940 0.15968 0.16664 0.27878 0.31565 Eigenvalues --- 0.33152 0.34449 0.35028 0.35878 0.37355 Eigenvalues --- 0.38171 0.38547 0.38973 0.38998 0.41243 Eigenvalues --- 0.43737 0.504231000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00595 0.00021 -0.07711 0.14303 0.34977 R6 R7 R8 R9 R10 1 0.29871 0.08229 -0.00385 -0.00111 0.00495 R11 R12 R13 R14 R15 1 0.07928 -0.05577 0.04149 -0.34002 -0.18691 R16 R17 R18 R19 R20 1 -0.32072 0.10647 -0.16618 0.28468 -0.02699 R21 R22 R23 R24 R25 1 0.18691 0.02241 -0.29535 -0.00089 -0.10210 R26 R27 R28 R29 R30 1 0.08278 -0.02174 0.01899 0.02534 -0.06834 R31 R32 R33 R34 R35 1 -0.00972 0.00549 0.02223 0.01184 0.00394 R36 R37 R38 R39 R40 1 -0.00615 -0.07981 -0.00016 0.07765 -0.00036 R41 A1 A2 A3 A4 1 0.00777 -0.00595 0.01870 0.00621 0.00572 A5 A6 A7 A8 A9 1 -0.00345 -0.02548 -0.00366 0.02037 -0.01602 A10 A11 A12 A13 A14 1 -0.01058 0.00637 0.02111 0.02018 0.00030 A15 A16 A17 A18 D1 1 -0.02145 -0.00301 -0.01696 -0.00162 -0.07902 D2 D3 D4 D5 D6 1 -0.06983 0.13264 0.14183 0.15747 0.14667 D7 D8 D9 D10 D11 1 -0.04702 -0.05782 0.16409 0.17816 -0.06218 D12 D13 D14 D15 D16 1 -0.04810 0.12846 -0.05667 0.14054 -0.04459 RFO step: Lambda0=1.094048956D-04 Lambda=-2.15376609D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.02031638 RMS(Int)= 0.00042152 Iteration 2 RMS(Cart)= 0.00028602 RMS(Int)= 0.00025258 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03290 0.00093 0.00000 0.00124 0.00137 2.03427 R2 2.02522 -0.00065 0.00000 0.00030 0.00023 2.02545 R3 2.59467 -0.00867 0.00000 -0.00380 -0.00361 2.59106 R4 4.94872 0.00280 0.00000 0.01020 0.01062 4.95934 R5 4.89988 -0.00528 0.00000 -0.06898 -0.06886 4.83102 R6 5.79387 -0.00710 0.00000 -0.08121 -0.08134 5.71253 R7 5.50774 -0.00183 0.00000 -0.02154 -0.02153 5.48621 R8 5.81805 -0.00022 0.00000 0.01093 0.01099 5.82903 R9 2.02063 -0.00116 0.00000 -0.00079 -0.00071 2.01992 R10 2.03350 0.00113 0.00000 0.00093 0.00103 2.03453 R11 2.60413 -0.01219 0.00000 -0.00604 -0.00586 2.59827 R12 5.17049 0.00159 0.00000 0.00881 0.00899 5.17947 R13 5.43406 0.00322 0.00000 0.05166 0.05163 5.48569 R14 4.95362 -0.00420 0.00000 -0.08060 -0.08048 4.87315 R15 5.31174 0.00109 0.00000 -0.02596 -0.02563 5.28611 R16 5.92987 -0.00696 0.00000 -0.10073 -0.10099 5.82889 R17 6.27194 0.00217 0.00000 0.05929 0.05897 6.33091 R18 5.16478 0.00260 0.00000 -0.01084 -0.01042 5.15435 R19 5.62502 -0.00563 0.00000 -0.06959 -0.06978 5.55524 R20 5.84390 0.00004 0.00000 -0.02844 -0.02853 5.81538 R21 5.33967 0.00044 0.00000 -0.01821 -0.01804 5.32163 R22 5.50931 0.00155 0.00000 -0.00624 -0.00616 5.50315 R23 5.71826 -0.00739 0.00000 -0.09403 -0.09428 5.62398 R24 2.02860 -0.00164 0.00000 -0.00103 -0.00090 2.02770 R25 6.25041 0.00347 0.00000 0.06382 0.06357 6.31398 R26 5.30974 0.00092 0.00000 0.00362 0.00378 5.31353 R27 5.83349 0.00106 0.00000 -0.01570 -0.01574 5.81775 R28 5.13258 0.00671 0.00000 0.05051 0.05033 5.18291 R29 5.85251 0.00418 0.00000 0.07505 0.07471 5.92722 R30 5.62491 -0.00253 0.00000 -0.02606 -0.02607 5.59884 R31 6.15475 -0.00109 0.00000 -0.04195 -0.04208 6.11267 R32 5.83638 0.00129 0.00000 0.02881 0.02892 5.86530 R33 6.05863 0.00415 0.00000 0.07027 0.06991 6.12854 R34 6.07147 -0.00003 0.00000 0.01060 0.01068 6.08215 R35 2.02012 -0.00148 0.00000 -0.00117 -0.00113 2.01899 R36 2.03371 0.00141 0.00000 0.00137 0.00146 2.03517 R37 2.59568 -0.00758 0.00000 -0.00382 -0.00373 2.59195 R38 2.02873 -0.00198 0.00000 -0.00103 -0.00087 2.02786 R39 2.60136 -0.01253 0.00000 -0.00637 -0.00620 2.59516 R40 2.02454 -0.00069 0.00000 0.00047 0.00034 2.02488 R41 2.03651 0.00158 0.00000 0.00159 0.00180 2.03831 A1 2.04449 0.00000 0.00000 -0.00334 -0.00383 2.04066 A2 2.11848 -0.00015 0.00000 0.00050 0.00008 2.11857 A3 2.11536 -0.00051 0.00000 -0.00237 -0.00287 2.11249 A4 2.04811 0.00061 0.00000 -0.00321 -0.00354 2.04456 A5 2.11593 -0.00073 0.00000 -0.00231 -0.00262 2.11331 A6 2.11146 -0.00046 0.00000 -0.00030 -0.00075 2.11071 A7 2.18507 0.00218 0.00000 0.00362 0.00311 2.18818 A8 2.04819 -0.00156 0.00000 -0.00383 -0.00391 2.04428 A9 2.04693 -0.00094 0.00000 -0.00245 -0.00248 2.04445 A10 2.04985 0.00091 0.00000 -0.00178 -0.00217 2.04768 A11 2.11241 -0.00077 0.00000 -0.00196 -0.00237 2.11004 A12 2.11757 -0.00060 0.00000 -0.00031 -0.00072 2.11686 A13 2.04811 -0.00094 0.00000 -0.00371 -0.00380 2.04431 A14 2.19105 0.00289 0.00000 0.00513 0.00460 2.19565 A15 2.04065 -0.00228 0.00000 -0.00437 -0.00441 2.03624 A16 2.11422 -0.00130 0.00000 -0.00281 -0.00329 2.11093 A17 2.11820 0.00056 0.00000 0.00108 0.00079 2.11899 A18 2.04256 0.00010 0.00000 -0.00441 -0.00479 2.03777 D1 0.10791 0.00659 0.00000 0.05406 0.05431 0.16222 D2 -3.11937 0.00185 0.00000 0.01587 0.01596 -3.10341 D3 3.14084 -0.00077 0.00000 -0.00439 -0.00413 3.13671 D4 -0.08644 -0.00552 0.00000 -0.04258 -0.04249 -0.12893 D5 -3.11644 -0.00091 0.00000 0.00123 0.00097 -3.11547 D6 0.11078 0.00386 0.00000 0.03946 0.03939 0.15018 D7 -0.11131 -0.00600 0.00000 -0.05039 -0.05057 -0.16188 D8 3.11592 -0.00123 0.00000 -0.01216 -0.01215 3.10377 D9 -0.08055 -0.00541 0.00000 -0.04461 -0.04450 -0.12505 D10 -3.13091 -0.00070 0.00000 -0.00457 -0.00427 -3.13518 D11 -3.13203 0.00068 0.00000 0.00980 0.00981 -3.12223 D12 0.10080 0.00539 0.00000 0.04984 0.05003 0.15083 D13 -3.10964 -0.00037 0.00000 0.00344 0.00306 -3.10658 D14 -0.10942 -0.00581 0.00000 -0.04961 -0.04993 -0.15935 D15 0.12284 0.00426 0.00000 0.04330 0.04309 0.16593 D16 3.12306 -0.00119 0.00000 -0.00975 -0.00990 3.11316 Item Value Threshold Converged? Maximum Force 0.012527 0.000450 NO RMS Force 0.003831 0.000300 NO Maximum Displacement 0.057407 0.001800 NO RMS Displacement 0.020280 0.001200 NO Predicted change in Energy=-6.846082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014633 -0.048015 0.024147 2 6 0 0.060298 -0.050625 2.463636 3 1 0 0.629168 0.048945 3.363084 4 1 0 -1.060118 -0.046677 -0.036956 5 1 0 0.553279 0.034432 -0.898816 6 1 0 -1.012183 -0.049126 2.558039 7 6 0 0.661391 0.037071 1.230158 8 1 0 1.733802 0.066275 1.209263 9 1 0 -0.165071 -2.565410 -0.695399 10 6 0 0.443283 -2.563286 0.182888 11 1 0 1.505721 -2.677508 0.048603 12 6 0 -0.123037 -2.583279 1.431957 13 1 0 -1.189892 -2.481779 1.487230 14 6 0 0.559412 -2.575555 2.623658 15 1 0 0.037214 -2.624849 3.558022 16 1 0 1.630442 -2.698408 2.658891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.439918 0.000000 3 H 3.396403 1.068894 0.000000 4 H 1.076488 2.740130 3.797777 0.000000 5 H 1.071820 3.399463 4.262600 1.830965 0.000000 6 H 2.734037 1.076629 1.830778 2.595439 3.795721 7 C 1.371130 1.374944 2.133202 2.139202 2.131719 8 H 2.091197 2.094692 2.420632 3.061342 2.416329 9 H 2.624370 4.044062 4.892541 2.752939 2.704919 10 C 2.556467 3.414960 4.119702 2.939705 2.816083 11 H 3.022941 3.849954 4.380374 3.675884 3.026445 12 C 2.903178 2.740859 3.350175 3.077365 3.569638 13 H 3.084591 2.902904 3.637633 2.875711 3.881132 14 C 3.666428 2.578757 2.727566 4.012103 4.384050 15 H 4.373654 2.797291 2.745466 4.557958 5.215506 16 H 4.071522 3.084515 3.007721 4.640947 4.613672 6 7 8 9 10 6 H 0.000000 7 C 2.138117 0.000000 8 H 3.061527 1.073013 0.000000 9 H 4.199302 3.341215 3.762875 0.000000 10 C 3.752428 2.811797 3.103784 1.068404 0.000000 11 H 4.421029 3.078621 2.987892 1.832390 1.076965 12 C 2.912142 2.742678 3.243082 2.127846 1.371601 13 H 2.663834 3.136550 3.888166 2.412700 2.091701 14 C 2.976081 2.962778 3.218535 3.397222 2.443561 15 H 2.955596 3.590872 3.954393 4.258643 3.400031 16 H 3.743305 3.234685 3.123391 3.806943 2.749217 11 12 13 14 15 11 H 0.000000 12 C 2.139018 0.000000 13 H 3.061746 1.073097 0.000000 14 C 2.745324 1.373299 2.088140 0.000000 15 H 3.804643 2.132501 2.411314 1.071521 0.000000 16 H 2.613349 2.143201 3.061699 1.078628 1.830908 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 1.598958 0.857691 0.169019 2 6 0 0.844730 -1.462495 0.201838 3 1 0 0.638717 -2.359985 -0.340937 4 1 0 1.664759 0.936857 1.240573 5 1 0 1.938091 1.699291 -0.401504 6 1 0 0.862791 -1.531317 1.276113 7 6 0 1.281635 -0.328446 -0.441215 8 1 0 1.270171 -0.339000 -1.514114 9 1 0 -0.565371 2.321938 0.411871 10 6 0 -0.859197 1.473836 -0.167677 11 1 0 -0.971730 1.615551 -1.229330 12 6 0 -1.238011 0.303386 0.438817 13 1 0 -1.113099 0.240826 1.502782 14 6 0 -1.626000 -0.845997 -0.204871 15 1 0 -1.937819 -1.708992 0.348449 16 1 0 -1.799207 -0.863011 -1.269366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4802514 3.2617447 2.1771353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0174459752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.571015429 A.U. after 15 cycles Convg = 0.2291D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009598574 -0.024893810 0.006594794 2 6 0.011527150 -0.016442067 -0.004201224 3 1 0.000335895 0.005018888 0.001093999 4 1 0.002408022 -0.000893546 0.000328089 5 1 -0.000480143 0.002833410 0.000416772 6 1 0.002621553 -0.001450047 0.000546752 7 6 -0.002670984 0.025208795 0.005991560 8 1 0.001977504 0.001870221 -0.000074011 9 1 -0.000903211 -0.007823783 -0.001619431 10 6 -0.007888145 0.021212439 0.001589708 11 1 -0.002592098 0.002275849 -0.000075664 12 6 0.001413914 -0.027246967 -0.000501815 13 1 -0.002163586 -0.002751749 -0.000264874 14 6 -0.009731278 0.021720518 -0.008766967 15 1 -0.000116013 -0.002193030 -0.000415379 16 1 -0.003337156 0.003554877 -0.000642311 ------------------------------------------------------------------- Cartesian Forces: Max 0.027246967 RMS 0.009052850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008434490 RMS 0.003115762 Search for a saddle point. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.01597 -0.00085 0.00236 0.00420 0.00685 Eigenvalues --- 0.00697 0.01055 0.01100 0.01350 0.01452 Eigenvalues --- 0.01507 0.01878 0.02065 0.02113 0.02138 Eigenvalues --- 0.03185 0.06347 0.09187 0.09762 0.11077 Eigenvalues --- 0.11195 0.11644 0.11999 0.12245 0.12487 Eigenvalues --- 0.13894 0.15942 0.16555 0.27855 0.31545 Eigenvalues --- 0.33131 0.34441 0.34977 0.35827 0.37302 Eigenvalues --- 0.38149 0.38507 0.38903 0.38984 0.41208 Eigenvalues --- 0.43694 0.502731000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00653 0.00061 -0.07864 0.14027 0.35149 R6 R7 R8 R9 R10 1 0.30035 0.08352 -0.00360 -0.00022 0.00533 R11 R12 R13 R14 R15 1 0.08059 -0.05566 0.04036 -0.33985 -0.18515 R16 R17 R18 R19 R20 1 -0.32050 0.10299 -0.16418 0.28692 -0.02556 R21 R22 R23 R24 R25 1 0.18635 0.02347 -0.29524 -0.00103 -0.10119 R26 R27 R28 R29 R30 1 0.08261 -0.02106 0.01812 0.02359 -0.06934 R31 R32 R33 R34 R35 1 -0.00900 0.00518 0.02072 0.01121 0.00325 R36 R37 R38 R39 R40 1 -0.00659 -0.08079 -0.00007 0.07920 -0.00074 R41 A1 A2 A3 A4 1 0.00842 -0.00254 0.02195 0.00995 0.00297 A5 A6 A7 A8 A9 1 -0.00634 -0.02860 -0.00366 0.02032 -0.01562 A10 A11 A12 A13 A14 1 -0.00719 0.00979 0.02467 0.01985 0.00000 A15 A16 A17 A18 D1 1 -0.02121 -0.00644 -0.01911 -0.00403 -0.07992 D2 D3 D4 D5 D6 1 -0.07063 0.13226 0.14156 0.15675 0.14516 D7 D8 D9 D10 D11 1 -0.04678 -0.05837 0.16388 0.17813 -0.06290 D12 D13 D14 D15 D16 1 -0.04865 0.12695 -0.05713 0.13840 -0.04568 RFO step: Lambda0=6.424082323D-05 Lambda=-1.99908290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.01997902 RMS(Int)= 0.00035540 Iteration 2 RMS(Cart)= 0.00026038 RMS(Int)= 0.00020203 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00020203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03427 0.00060 0.00000 0.00087 0.00097 2.03523 R2 2.02545 -0.00033 0.00000 0.00074 0.00070 2.02614 R3 2.59106 -0.00580 0.00000 -0.00164 -0.00149 2.58957 R4 4.95934 0.00214 0.00000 0.00594 0.00624 4.96558 R5 4.83102 -0.00514 0.00000 -0.07146 -0.07138 4.75964 R6 5.71253 -0.00671 0.00000 -0.08630 -0.08643 5.62610 R7 5.48621 -0.00176 0.00000 -0.02436 -0.02433 5.46188 R8 5.82903 0.00011 0.00000 0.01398 0.01404 5.84307 R9 2.01992 -0.00077 0.00000 0.00005 0.00014 2.02006 R10 2.03453 0.00071 0.00000 0.00057 0.00065 2.03518 R11 2.59827 -0.00810 0.00000 -0.00310 -0.00300 2.59527 R12 5.17947 0.00128 0.00000 0.00721 0.00741 5.18688 R13 5.48569 0.00320 0.00000 0.05367 0.05364 5.53933 R14 4.87315 -0.00421 0.00000 -0.07894 -0.07885 4.79430 R15 5.28611 0.00043 0.00000 -0.02965 -0.02944 5.25667 R16 5.82889 -0.00668 0.00000 -0.10160 -0.10181 5.72708 R17 6.33091 0.00261 0.00000 0.05467 0.05439 6.38530 R18 5.15435 0.00171 0.00000 -0.01329 -0.01299 5.14136 R19 5.55524 -0.00546 0.00000 -0.07528 -0.07544 5.47980 R20 5.81538 -0.00062 0.00000 -0.03531 -0.03535 5.78002 R21 5.32163 -0.00012 0.00000 -0.02571 -0.02562 5.29600 R22 5.50315 0.00087 0.00000 -0.01168 -0.01156 5.49159 R23 5.62398 -0.00680 0.00000 -0.09404 -0.09427 5.52971 R24 2.02770 -0.00115 0.00000 -0.00071 -0.00060 2.02710 R25 6.31398 0.00371 0.00000 0.05982 0.05956 6.37354 R26 5.31353 0.00064 0.00000 0.00083 0.00101 5.31454 R27 5.81775 0.00032 0.00000 -0.02233 -0.02232 5.79543 R28 5.18291 0.00540 0.00000 0.04627 0.04619 5.22910 R29 5.92722 0.00426 0.00000 0.07699 0.07669 6.00391 R30 5.59884 -0.00220 0.00000 -0.02834 -0.02831 5.57053 R31 6.11267 -0.00170 0.00000 -0.04938 -0.04946 6.06321 R32 5.86530 0.00147 0.00000 0.03106 0.03116 5.89646 R33 6.12854 0.00413 0.00000 0.07103 0.07072 6.19926 R34 6.08215 0.00021 0.00000 0.01121 0.01128 6.09343 R35 2.01899 -0.00099 0.00000 -0.00026 -0.00018 2.01881 R36 2.03517 0.00095 0.00000 0.00096 0.00103 2.03620 R37 2.59195 -0.00496 0.00000 -0.00173 -0.00168 2.59027 R38 2.02786 -0.00142 0.00000 -0.00075 -0.00060 2.02725 R39 2.59516 -0.00843 0.00000 -0.00323 -0.00308 2.59208 R40 2.02488 -0.00037 0.00000 0.00080 0.00071 2.02559 R41 2.03831 0.00100 0.00000 0.00097 0.00113 2.03944 A1 2.04066 -0.00022 0.00000 -0.00411 -0.00449 2.03617 A2 2.11857 -0.00016 0.00000 -0.00048 -0.00084 2.11773 A3 2.11249 -0.00049 0.00000 -0.00261 -0.00300 2.10950 A4 2.04456 0.00023 0.00000 -0.00401 -0.00426 2.04030 A5 2.11331 -0.00058 0.00000 -0.00223 -0.00245 2.11085 A6 2.11071 -0.00033 0.00000 -0.00085 -0.00123 2.10948 A7 2.18818 0.00145 0.00000 0.00081 0.00034 2.18852 A8 2.04428 -0.00116 0.00000 -0.00269 -0.00271 2.04158 A9 2.04445 -0.00070 0.00000 -0.00154 -0.00153 2.04292 A10 2.04768 0.00046 0.00000 -0.00317 -0.00351 2.04417 A11 2.11004 -0.00065 0.00000 -0.00177 -0.00209 2.10795 A12 2.11686 -0.00045 0.00000 -0.00107 -0.00145 2.11541 A13 2.04431 -0.00073 0.00000 -0.00264 -0.00268 2.04163 A14 2.19565 0.00193 0.00000 0.00189 0.00138 2.19703 A15 2.03624 -0.00162 0.00000 -0.00303 -0.00301 2.03324 A16 2.11093 -0.00101 0.00000 -0.00278 -0.00311 2.10782 A17 2.11899 0.00038 0.00000 0.00001 -0.00023 2.11875 A18 2.03777 -0.00011 0.00000 -0.00459 -0.00488 2.03289 D1 0.16222 0.00577 0.00000 0.05038 0.05054 0.21277 D2 -3.10341 0.00168 0.00000 0.01664 0.01672 -3.08669 D3 3.13671 -0.00053 0.00000 -0.00204 -0.00190 3.13481 D4 -0.12893 -0.00462 0.00000 -0.03579 -0.03572 -0.16465 D5 -3.11547 -0.00086 0.00000 -0.00072 -0.00087 -3.11633 D6 0.15018 0.00326 0.00000 0.03310 0.03306 0.18323 D7 -0.16188 -0.00518 0.00000 -0.04634 -0.04643 -0.20831 D8 3.10377 -0.00106 0.00000 -0.01251 -0.01251 3.09126 D9 -0.12505 -0.00458 0.00000 -0.03926 -0.03919 -0.16424 D10 -3.13518 -0.00046 0.00000 -0.00358 -0.00344 -3.13862 D11 -3.12223 0.00072 0.00000 0.01105 0.01107 -3.11115 D12 0.15083 0.00484 0.00000 0.04673 0.04682 0.19765 D13 -3.10658 -0.00046 0.00000 -0.00004 -0.00026 -3.10684 D14 -0.15935 -0.00511 0.00000 -0.04618 -0.04639 -0.20574 D15 0.16593 0.00358 0.00000 0.03548 0.03532 0.20125 D16 3.11316 -0.00106 0.00000 -0.01066 -0.01081 3.10235 Item Value Threshold Converged? Maximum Force 0.008434 0.000450 NO RMS Force 0.003116 0.000300 NO Maximum Displacement 0.059243 0.001800 NO RMS Displacement 0.019945 0.001200 NO Predicted change in Energy=-6.256186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024540 -0.069080 0.030496 2 6 0 0.076724 -0.064344 2.467951 3 1 0 0.645546 0.061284 3.364251 4 1 0 -1.050692 -0.067807 -0.031171 5 1 0 0.559550 0.036756 -0.892624 6 1 0 -0.995628 -0.065979 2.567588 7 6 0 0.669489 0.046304 1.234057 8 1 0 1.741051 0.089211 1.209709 9 1 0 -0.173953 -2.585639 -0.699027 10 6 0 0.433938 -2.549854 0.178736 11 1 0 1.497713 -2.656226 0.044223 12 6 0 -0.132161 -2.595168 1.426268 13 1 0 -1.200285 -2.510640 1.479350 14 6 0 0.545014 -2.553241 2.618388 15 1 0 0.020084 -2.626310 3.550092 16 1 0 1.617412 -2.667058 2.660118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.438018 0.000000 3 H 3.393607 1.068969 0.000000 4 H 1.076999 2.741658 3.797733 0.000000 5 H 1.072189 3.396588 4.257815 1.829184 0.000000 6 H 2.734517 1.076972 1.828748 2.599343 3.795023 7 C 1.370340 1.373356 2.130382 2.138421 2.129542 8 H 2.088542 2.092065 2.417223 3.059128 2.412156 9 H 2.627674 4.055800 4.918131 2.748487 2.729920 10 C 2.518695 3.397921 4.124358 2.899784 2.802525 11 H 2.977205 3.822502 4.374201 3.633175 3.001663 12 C 2.890304 2.744778 3.378956 3.058657 3.575297 13 H 3.092020 2.931288 3.684391 2.876019 3.900322 14 C 3.624794 2.537033 2.720690 3.967848 4.362969 15 H 4.350517 2.781710 2.765665 4.529674 5.207751 16 H 4.025126 3.030638 2.980633 4.595424 4.588209 6 7 8 9 10 6 H 0.000000 7 C 2.136241 0.000000 8 H 3.058975 1.072697 0.000000 9 H 4.206496 3.372733 3.803332 0.000000 10 C 3.730939 2.812334 3.120274 1.068307 0.000000 11 H 4.392436 3.066810 2.992489 1.830812 1.077509 12 C 2.906025 2.767121 3.280505 2.125728 1.370714 13 H 2.683750 3.177135 3.934894 2.409213 2.088975 14 C 2.926197 2.947795 3.224504 3.394585 2.442181 15 H 2.924428 3.595637 3.976578 4.253741 3.397523 16 H 3.688109 3.208510 3.117048 3.807818 2.751655 11 12 13 14 15 11 H 0.000000 12 C 2.137818 0.000000 13 H 3.059408 1.072777 0.000000 14 C 2.746737 1.371668 2.084536 0.000000 15 H 3.804655 2.129501 2.406377 1.071897 0.000000 16 H 2.618655 2.142092 3.059100 1.079228 1.828980 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 1.562762 0.879506 0.178495 2 6 0 0.845998 -1.450584 0.207806 3 1 0 0.685783 -2.358695 -0.332897 4 1 0 1.611455 0.966604 1.250861 5 1 0 1.921905 1.715350 -0.388930 6 1 0 0.844195 -1.516716 1.282743 7 6 0 1.299947 -0.320971 -0.427815 8 1 0 1.318950 -0.338922 -1.500194 9 1 0 -0.619710 2.326322 0.398069 10 6 0 -0.861315 1.461467 -0.180666 11 1 0 -0.952126 1.593101 -1.246241 12 6 0 -1.257623 0.298783 0.427580 13 1 0 -1.163505 0.251483 1.495173 14 6 0 -1.588087 -0.869882 -0.209984 15 1 0 -1.918748 -1.723890 0.347061 16 1 0 -1.738295 -0.904552 -1.278145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4775505 3.3032766 2.1932213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4752728359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.577249149 A.U. after 11 cycles Convg = 0.5092D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008136302 -0.022689767 0.004948641 2 6 0.009720071 -0.015575975 -0.002265959 3 1 0.000364643 0.004245308 0.001281855 4 1 0.002726022 -0.001693648 0.000459450 5 1 -0.000509973 0.001840101 0.000423467 6 1 0.002819031 -0.001964598 0.000458504 7 6 -0.000545855 0.020950832 0.005123640 8 1 0.002414758 0.002652791 -0.000027038 9 1 -0.000792072 -0.006802206 -0.001808667 10 6 -0.006794593 0.019814053 0.000527141 11 1 -0.002891517 0.002828349 -0.000014604 12 6 -0.000315677 -0.022881866 -0.001075261 13 1 -0.002779288 -0.003593371 -0.000283874 14 6 -0.007878224 0.020047299 -0.006525645 15 1 -0.000011016 -0.001348276 -0.000394966 16 1 -0.003662612 0.004170975 -0.000826685 ------------------------------------------------------------------- Cartesian Forces: Max 0.022881866 RMS 0.007988774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006440654 RMS 0.002671453 Search for a saddle point. Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.01593 -0.00057 0.00237 0.00428 0.00689 Eigenvalues --- 0.00698 0.01055 0.01103 0.01350 0.01451 Eigenvalues --- 0.01506 0.01875 0.02067 0.02110 0.02137 Eigenvalues --- 0.03179 0.06245 0.09127 0.09688 0.10982 Eigenvalues --- 0.11162 0.11559 0.11935 0.12103 0.12376 Eigenvalues --- 0.13837 0.15909 0.16415 0.27827 0.31515 Eigenvalues --- 0.33090 0.34428 0.34911 0.35756 0.37229 Eigenvalues --- 0.38118 0.38452 0.38821 0.38965 0.41161 Eigenvalues --- 0.43641 0.500741000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00697 0.00090 -0.07987 0.13802 0.35384 R6 R7 R8 R9 R10 1 0.30299 0.08500 -0.00358 0.00050 0.00567 R11 R12 R13 R14 R15 1 0.08155 -0.05555 0.03844 -0.33897 -0.18310 R16 R17 R18 R19 R20 1 -0.31918 0.09953 -0.16209 0.28992 -0.02376 R21 R22 R23 R24 R25 1 0.18651 0.02485 -0.29410 -0.00113 -0.10069 R26 R27 R28 R29 R30 1 0.08237 -0.01995 0.01695 0.02099 -0.06981 R31 R32 R33 R34 R35 1 -0.00733 0.00448 0.01857 0.01044 0.00256 R36 R37 R38 R39 R40 1 -0.00693 -0.08158 0.00006 0.08035 -0.00114 R41 A1 A2 A3 A4 1 0.00899 0.00061 0.02501 0.01321 0.00064 A5 A6 A7 A8 A9 1 -0.00891 -0.03143 -0.00355 0.02016 -0.01522 A10 A11 A12 A13 A14 1 -0.00390 0.01285 0.02808 0.01936 -0.00014 A15 A16 A17 A18 D1 1 -0.02091 -0.00943 -0.02106 -0.00601 -0.08099 D2 D3 D4 D5 D6 1 -0.07140 0.13163 0.14122 0.15629 0.14382 D7 D8 D9 D10 D11 1 -0.04623 -0.05869 0.16379 0.17794 -0.06355 D12 D13 D14 D15 D16 1 -0.04940 0.12585 -0.05707 0.13653 -0.04639 RFO step: Lambda0=4.708052858D-05 Lambda=-1.88026083D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.01981744 RMS(Int)= 0.00031371 Iteration 2 RMS(Cart)= 0.00024052 RMS(Int)= 0.00017145 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03523 0.00036 0.00000 0.00055 0.00063 2.03586 R2 2.02614 -0.00016 0.00000 0.00094 0.00092 2.02706 R3 2.58957 -0.00383 0.00000 -0.00022 -0.00011 2.58946 R4 4.96558 0.00157 0.00000 0.00197 0.00220 4.96778 R5 4.75964 -0.00499 0.00000 -0.07230 -0.07225 4.68740 R6 5.62610 -0.00640 0.00000 -0.08925 -0.08938 5.53672 R7 5.46188 -0.00170 0.00000 -0.02614 -0.02610 5.43579 R8 5.84307 0.00036 0.00000 0.01646 0.01652 5.85959 R9 2.02006 -0.00051 0.00000 0.00056 0.00066 2.02072 R10 2.03518 0.00043 0.00000 0.00032 0.00038 2.03556 R11 2.59527 -0.00540 0.00000 -0.00111 -0.00106 2.59421 R12 5.18688 0.00102 0.00000 0.00490 0.00512 5.19199 R13 5.53933 0.00317 0.00000 0.05443 0.05440 5.59373 R14 4.79430 -0.00420 0.00000 -0.07914 -0.07908 4.71522 R15 5.25667 -0.00013 0.00000 -0.03359 -0.03347 5.22320 R16 5.72708 -0.00644 0.00000 -0.10312 -0.10331 5.62377 R17 6.38530 0.00274 0.00000 0.04978 0.04952 6.43482 R18 5.14136 0.00104 0.00000 -0.01671 -0.01648 5.12488 R19 5.47980 -0.00531 0.00000 -0.07854 -0.07869 5.40111 R20 5.78002 -0.00113 0.00000 -0.04021 -0.04021 5.73981 R21 5.29600 -0.00063 0.00000 -0.03118 -0.03114 5.26486 R22 5.49159 0.00037 0.00000 -0.01565 -0.01550 5.47610 R23 5.52971 -0.00636 0.00000 -0.09460 -0.09481 5.43490 R24 2.02710 -0.00081 0.00000 -0.00045 -0.00035 2.02675 R25 6.37354 0.00370 0.00000 0.05459 0.05433 6.42787 R26 5.31454 0.00041 0.00000 -0.00183 -0.00162 5.31292 R27 5.79543 -0.00024 0.00000 -0.02794 -0.02789 5.76754 R28 5.22910 0.00444 0.00000 0.04210 0.04209 5.27119 R29 6.00391 0.00429 0.00000 0.07753 0.07727 6.08119 R30 5.57053 -0.00203 0.00000 -0.03083 -0.03079 5.53974 R31 6.06321 -0.00217 0.00000 -0.05501 -0.05506 6.00815 R32 5.89646 0.00160 0.00000 0.03191 0.03200 5.92847 R33 6.19926 0.00408 0.00000 0.07047 0.07020 6.26946 R34 6.09343 0.00037 0.00000 0.01117 0.01124 6.10467 R35 2.01881 -0.00068 0.00000 0.00035 0.00045 2.01925 R36 2.03620 0.00064 0.00000 0.00065 0.00071 2.03691 R37 2.59027 -0.00317 0.00000 -0.00035 -0.00031 2.58996 R38 2.02725 -0.00103 0.00000 -0.00055 -0.00042 2.02683 R39 2.59208 -0.00578 0.00000 -0.00125 -0.00112 2.59095 R40 2.02559 -0.00019 0.00000 0.00095 0.00090 2.02649 R41 2.03944 0.00061 0.00000 0.00053 0.00066 2.04010 A1 2.03617 -0.00033 0.00000 -0.00442 -0.00473 2.03144 A2 2.11773 -0.00019 0.00000 -0.00126 -0.00157 2.11615 A3 2.10950 -0.00046 0.00000 -0.00277 -0.00306 2.10644 A4 2.04030 0.00001 0.00000 -0.00439 -0.00459 2.03571 A5 2.11085 -0.00048 0.00000 -0.00230 -0.00248 2.10838 A6 2.10948 -0.00025 0.00000 -0.00140 -0.00175 2.10773 A7 2.18852 0.00091 0.00000 -0.00134 -0.00178 2.18674 A8 2.04158 -0.00085 0.00000 -0.00169 -0.00167 2.03991 A9 2.04292 -0.00051 0.00000 -0.00081 -0.00076 2.04215 A10 2.04417 0.00016 0.00000 -0.00401 -0.00430 2.03987 A11 2.10795 -0.00057 0.00000 -0.00181 -0.00206 2.10588 A12 2.11541 -0.00035 0.00000 -0.00159 -0.00193 2.11348 A13 2.04163 -0.00056 0.00000 -0.00178 -0.00178 2.03985 A14 2.19703 0.00125 0.00000 -0.00054 -0.00102 2.19601 A15 2.03324 -0.00115 0.00000 -0.00197 -0.00191 2.03133 A16 2.10782 -0.00081 0.00000 -0.00283 -0.00308 2.10474 A17 2.11875 0.00023 0.00000 -0.00091 -0.00113 2.11762 A18 2.03289 -0.00022 0.00000 -0.00450 -0.00475 2.02814 D1 0.21277 0.00503 0.00000 0.04675 0.04684 0.25960 D2 -3.08669 0.00154 0.00000 0.01710 0.01716 -3.06953 D3 3.13481 -0.00037 0.00000 -0.00003 0.00004 3.13485 D4 -0.16465 -0.00386 0.00000 -0.02968 -0.02963 -0.19428 D5 -3.11633 -0.00077 0.00000 -0.00143 -0.00149 -3.11782 D6 0.18323 0.00275 0.00000 0.02832 0.02829 0.21152 D7 -0.20831 -0.00449 0.00000 -0.04327 -0.04331 -0.25161 D8 3.09126 -0.00097 0.00000 -0.01353 -0.01353 3.07773 D9 -0.16424 -0.00388 0.00000 -0.03398 -0.03393 -0.19817 D10 -3.13862 -0.00033 0.00000 -0.00225 -0.00221 -3.14083 D11 -3.11115 0.00075 0.00000 0.01204 0.01208 -3.09908 D12 0.19765 0.00430 0.00000 0.04377 0.04380 0.24145 D13 -3.10684 -0.00049 0.00000 -0.00195 -0.00207 -3.10891 D14 -0.20574 -0.00450 0.00000 -0.04363 -0.04376 -0.24950 D15 0.20125 0.00300 0.00000 0.02963 0.02951 0.23076 D16 3.10235 -0.00101 0.00000 -0.01205 -0.01219 3.09016 Item Value Threshold Converged? Maximum Force 0.006441 0.000450 NO RMS Force 0.002671 0.000300 NO Maximum Displacement 0.060359 0.001800 NO RMS Displacement 0.019793 0.001200 NO Predicted change in Energy=-5.837483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034973 -0.090132 0.036834 2 6 0 0.092810 -0.078304 2.472468 3 1 0 0.660045 0.071217 3.366522 4 1 0 -1.040614 -0.089682 -0.024464 5 1 0 0.565283 0.035966 -0.887020 6 1 0 -0.979371 -0.083306 2.575932 7 6 0 0.678529 0.054032 1.237969 8 1 0 1.749120 0.112027 1.210555 9 1 0 -0.181531 -2.603273 -0.703453 10 6 0 0.423859 -2.536051 0.174480 11 1 0 1.488918 -2.633827 0.040602 12 6 0 -0.142195 -2.605615 1.420733 13 1 0 -1.211513 -2.539941 1.471908 14 6 0 0.530649 -2.530753 2.613007 15 1 0 0.005208 -2.625034 3.543064 16 1 0 1.604172 -2.635117 2.659268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.436350 0.000000 3 H 3.391692 1.069319 0.000000 4 H 1.077333 2.742162 3.796961 0.000000 5 H 1.072677 3.394474 4.254744 1.827210 0.000000 6 H 2.734220 1.077173 1.826635 2.601125 3.793708 7 C 1.370283 1.372796 2.128702 2.137720 2.128082 8 H 2.087293 2.090936 2.415769 3.057544 2.409789 9 H 2.628836 4.066597 4.942251 2.741750 2.749002 10 C 2.480463 3.380956 4.128288 2.858143 2.786046 11 H 2.929907 3.793914 4.366467 3.588236 2.973445 12 C 2.876495 2.747485 3.405160 3.037379 3.578295 13 H 3.100763 2.960074 3.729670 2.876127 3.918781 14 C 3.583155 2.495187 2.711969 3.922238 4.340442 15 H 4.326692 2.763997 2.780242 4.499890 5.198100 16 H 3.976997 2.975971 2.952258 4.547148 4.559621 6 7 8 9 10 6 H 0.000000 7 C 2.134862 0.000000 8 H 3.057298 1.072511 0.000000 9 H 4.212024 3.401485 3.842356 0.000000 10 C 3.708366 2.811476 3.137210 1.068543 0.000000 11 H 4.361823 3.052049 2.996032 1.828921 1.077884 12 C 2.897825 2.789393 3.317654 2.124552 1.370549 13 H 2.703297 3.218025 3.983289 2.407711 2.087529 14 C 2.876027 2.931503 3.230454 3.392841 2.440870 15 H 2.892252 3.597807 3.996665 4.250677 3.395665 16 H 3.632269 3.179376 3.109113 3.807578 2.752658 11 12 13 14 15 11 H 0.000000 12 C 2.136841 0.000000 13 H 3.057741 1.072554 0.000000 14 C 2.747029 1.371074 2.082624 0.000000 15 H 3.803775 2.127532 2.403609 1.072372 0.000000 16 H 2.621201 2.141178 3.057281 1.079576 1.826987 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 1.524964 0.902541 0.187564 2 6 0 0.848781 -1.437950 0.213671 3 1 0 0.733737 -2.355866 -0.322649 4 1 0 1.554725 0.996276 1.260399 5 1 0 1.900536 1.735435 -0.374457 6 1 0 0.826809 -1.500759 1.288786 7 6 0 1.317325 -0.310781 -0.414441 8 1 0 1.368706 -0.335792 -1.485429 9 1 0 -0.674811 2.328673 0.382288 10 6 0 -0.864689 1.448195 -0.192594 11 1 0 -0.932659 1.569405 -1.261482 12 6 0 -1.276547 0.291399 0.416174 13 1 0 -1.216003 0.258683 1.486519 14 6 0 -1.548500 -0.894823 -0.215302 15 1 0 -1.895353 -1.742802 0.342019 16 1 0 -1.673687 -0.944745 -1.286432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4756103 3.3471315 2.2100272 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9379202487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.583062311 A.U. after 11 cycles Convg = 0.8773D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007030557 -0.020759676 0.003726904 2 6 0.008360521 -0.014866932 -0.000912544 3 1 0.000362356 0.003504770 0.001305831 4 1 0.002926326 -0.002322996 0.000578094 5 1 -0.000524369 0.001004773 0.000483493 6 1 0.002927287 -0.002346086 0.000357614 7 6 0.000881651 0.017212388 0.004406421 8 1 0.002675219 0.003238141 0.000013378 9 1 -0.000676218 -0.005817670 -0.001816510 10 6 -0.005969467 0.018569045 -0.000181158 11 1 -0.003084670 0.003264779 0.000070698 12 6 -0.001401268 -0.019111792 -0.001423098 13 1 -0.003193465 -0.004263317 -0.000285917 14 6 -0.006529882 0.018709296 -0.004912489 15 1 0.000068053 -0.000637732 -0.000428621 16 1 -0.003852631 0.004623010 -0.000982095 ------------------------------------------------------------------- Cartesian Forces: Max 0.020759676 RMS 0.007151373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006213672 RMS 0.002378948 Search for a saddle point. Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.01591 -0.00021 0.00239 0.00437 0.00691 Eigenvalues --- 0.00701 0.01054 0.01107 0.01349 0.01451 Eigenvalues --- 0.01505 0.01871 0.02066 0.02106 0.02135 Eigenvalues --- 0.03173 0.06122 0.09055 0.09602 0.10846 Eigenvalues --- 0.11128 0.11472 0.11858 0.11957 0.12249 Eigenvalues --- 0.13774 0.15868 0.16256 0.27795 0.31473 Eigenvalues --- 0.33032 0.34410 0.34834 0.35670 0.37137 Eigenvalues --- 0.38078 0.38386 0.38735 0.38939 0.41102 Eigenvalues --- 0.43582 0.498431000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00732 0.00115 -0.08087 0.13609 0.35525 R6 R7 R8 R9 R10 1 0.30459 0.08602 -0.00332 0.00115 0.00597 R11 R12 R13 R14 R15 1 0.08234 -0.05528 0.03710 -0.33872 -0.18154 R16 R17 R18 R19 R20 1 -0.31886 0.09687 -0.16025 0.29184 -0.02274 R21 R22 R23 R24 R25 1 0.18632 0.02597 -0.29387 -0.00120 -0.09961 R26 R27 R28 R29 R30 1 0.08203 -0.01926 0.01626 0.01934 -0.07040 R31 R32 R33 R34 R35 1 -0.00624 0.00426 0.01733 0.00982 0.00192 R36 R37 R38 R39 R40 1 -0.00720 -0.08225 0.00021 0.08133 -0.00151 R41 A1 A2 A3 A4 1 0.00948 0.00340 0.02786 0.01605 -0.00151 A5 A6 A7 A8 A9 1 -0.01128 -0.03410 -0.00344 0.01994 -0.01480 A10 A11 A12 A13 A14 1 -0.00086 0.01561 0.03125 0.01882 -0.00025 A15 A16 A17 A18 D1 1 -0.02054 -0.01209 -0.02292 -0.00779 -0.08149 D2 D3 D4 D5 D6 1 -0.07185 0.13095 0.14060 0.15582 0.14281 D7 D8 D9 D10 D11 1 -0.04598 -0.05899 0.16341 0.17766 -0.06391 D12 D13 D14 D15 D16 1 -0.04966 0.12483 -0.05717 0.13506 -0.04695 RFO step: Lambda0=2.949099731D-05 Lambda=-1.77430305D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.01968507 RMS(Int)= 0.00028551 Iteration 2 RMS(Cart)= 0.00022371 RMS(Int)= 0.00015248 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03586 0.00019 0.00000 0.00029 0.00035 2.03621 R2 2.02706 -0.00007 0.00000 0.00101 0.00102 2.02808 R3 2.58946 -0.00247 0.00000 0.00089 0.00097 2.59043 R4 4.96778 0.00109 0.00000 -0.00239 -0.00222 4.96556 R5 4.68740 -0.00483 0.00000 -0.07370 -0.07366 4.61374 R6 5.53672 -0.00613 0.00000 -0.09220 -0.09234 5.44438 R7 5.43579 -0.00166 0.00000 -0.02776 -0.02770 5.40809 R8 5.85959 0.00057 0.00000 0.01851 0.01857 5.87816 R9 2.02072 -0.00034 0.00000 0.00092 0.00102 2.02174 R10 2.03556 0.00023 0.00000 0.00010 0.00015 2.03571 R11 2.59421 -0.00354 0.00000 0.00016 0.00017 2.59438 R12 5.19199 0.00080 0.00000 0.00264 0.00285 5.19484 R13 5.59373 0.00311 0.00000 0.05438 0.05434 5.64807 R14 4.71522 -0.00418 0.00000 -0.07901 -0.07896 4.63626 R15 5.22320 -0.00061 0.00000 -0.03698 -0.03692 5.18628 R16 5.62377 -0.00621 0.00000 -0.10369 -0.10386 5.51991 R17 6.43482 0.00269 0.00000 0.04447 0.04423 6.47905 R18 5.12488 0.00049 0.00000 -0.02018 -0.02000 5.10487 R19 5.40111 -0.00517 0.00000 -0.08151 -0.08165 5.31946 R20 5.73981 -0.00150 0.00000 -0.04382 -0.04379 5.69603 R21 5.26486 -0.00105 0.00000 -0.03630 -0.03630 5.22856 R22 5.47610 -0.00001 0.00000 -0.01860 -0.01843 5.45766 R23 5.43490 -0.00599 0.00000 -0.09414 -0.09435 5.34056 R24 2.02675 -0.00057 0.00000 -0.00023 -0.00014 2.02661 R25 6.42787 0.00352 0.00000 0.04917 0.04892 6.47679 R26 5.31292 0.00022 0.00000 -0.00468 -0.00446 5.30846 R27 5.76754 -0.00068 0.00000 -0.03279 -0.03273 5.73481 R28 5.27119 0.00370 0.00000 0.03811 0.03814 5.30933 R29 6.08119 0.00426 0.00000 0.07729 0.07705 6.15824 R30 5.53974 -0.00193 0.00000 -0.03306 -0.03300 5.50673 R31 6.00815 -0.00252 0.00000 -0.05951 -0.05953 5.94862 R32 5.92847 0.00166 0.00000 0.03183 0.03191 5.96038 R33 6.26946 0.00399 0.00000 0.06910 0.06885 6.33831 R34 6.10467 0.00046 0.00000 0.01056 0.01063 6.11530 R35 2.01925 -0.00046 0.00000 0.00078 0.00089 2.02015 R36 2.03691 0.00040 0.00000 0.00039 0.00044 2.03735 R37 2.58996 -0.00196 0.00000 0.00075 0.00076 2.59072 R38 2.02683 -0.00076 0.00000 -0.00040 -0.00027 2.02656 R39 2.59095 -0.00393 0.00000 0.00001 0.00012 2.59108 R40 2.02649 -0.00009 0.00000 0.00103 0.00101 2.02750 R41 2.04010 0.00034 0.00000 0.00016 0.00026 2.04037 A1 2.03144 -0.00038 0.00000 -0.00451 -0.00475 2.02669 A2 2.11615 -0.00022 0.00000 -0.00198 -0.00226 2.11389 A3 2.10644 -0.00042 0.00000 -0.00283 -0.00306 2.10337 A4 2.03571 -0.00013 0.00000 -0.00457 -0.00473 2.03098 A5 2.10838 -0.00041 0.00000 -0.00241 -0.00255 2.10583 A6 2.10773 -0.00021 0.00000 -0.00181 -0.00212 2.10561 A7 2.18674 0.00051 0.00000 -0.00308 -0.00348 2.18326 A8 2.03991 -0.00060 0.00000 -0.00082 -0.00077 2.03914 A9 2.04215 -0.00036 0.00000 -0.00013 -0.00007 2.04208 A10 2.03987 -0.00003 0.00000 -0.00453 -0.00477 2.03510 A11 2.10588 -0.00050 0.00000 -0.00192 -0.00213 2.10375 A12 2.11348 -0.00030 0.00000 -0.00206 -0.00237 2.11111 A13 2.03985 -0.00042 0.00000 -0.00104 -0.00102 2.03883 A14 2.19601 0.00075 0.00000 -0.00251 -0.00295 2.19307 A15 2.03133 -0.00080 0.00000 -0.00101 -0.00091 2.03042 A16 2.10474 -0.00065 0.00000 -0.00283 -0.00303 2.10171 A17 2.11762 0.00011 0.00000 -0.00163 -0.00185 2.11577 A18 2.02814 -0.00027 0.00000 -0.00433 -0.00454 2.02361 D1 0.25960 0.00437 0.00000 0.04365 0.04369 0.30329 D2 -3.06953 0.00143 0.00000 0.01764 0.01771 -3.05182 D3 3.13485 -0.00026 0.00000 0.00126 0.00128 3.13613 D4 -0.19428 -0.00320 0.00000 -0.02474 -0.02470 -0.21898 D5 -3.11782 -0.00066 0.00000 -0.00223 -0.00224 -3.12006 D6 0.21152 0.00231 0.00000 0.02387 0.02385 0.23537 D7 -0.25161 -0.00390 0.00000 -0.04069 -0.04068 -0.29229 D8 3.07773 -0.00093 0.00000 -0.01459 -0.01459 3.06314 D9 -0.19817 -0.00328 0.00000 -0.02951 -0.02947 -0.22764 D10 -3.14083 -0.00026 0.00000 -0.00138 -0.00142 3.14094 D11 -3.09908 0.00078 0.00000 0.01316 0.01322 -3.08586 D12 0.24145 0.00381 0.00000 0.04129 0.04127 0.28272 D13 -3.10891 -0.00047 0.00000 -0.00355 -0.00359 -3.11249 D14 -0.24950 -0.00396 0.00000 -0.04140 -0.04147 -0.29098 D15 0.23076 0.00250 0.00000 0.02445 0.02436 0.25511 D16 3.09016 -0.00099 0.00000 -0.01339 -0.01353 3.07663 Item Value Threshold Converged? Maximum Force 0.006214 0.000450 NO RMS Force 0.002379 0.000300 NO Maximum Displacement 0.060885 0.001800 NO RMS Displacement 0.019672 0.001200 NO Predicted change in Energy=-5.502028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045905 -0.111323 0.043134 2 6 0 0.108397 -0.092467 2.476947 3 1 0 0.672862 0.078776 3.369500 4 1 0 -1.029928 -0.112044 -0.017108 5 1 0 0.570839 0.032456 -0.881830 6 1 0 -0.963589 -0.100746 2.583016 7 6 0 0.688186 0.060368 1.241914 8 1 0 1.757631 0.134559 1.211878 9 1 0 -0.188276 -2.618351 -0.708256 10 6 0 0.413124 -2.521685 0.170248 11 1 0 1.479360 -2.610436 0.037574 12 6 0 -0.152756 -2.614780 1.415486 13 1 0 -1.223065 -2.569667 1.465118 14 6 0 0.516458 -2.508174 2.607463 15 1 0 -0.007692 -2.621378 3.536752 16 1 0 1.590888 -2.602899 2.656569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.434688 0.000000 3 H 3.390269 1.069858 0.000000 4 H 1.077519 2.741620 3.795395 0.000000 5 H 1.073214 3.392763 4.252806 1.825125 0.000000 6 H 2.733165 1.077252 1.824488 2.600995 3.791751 7 C 1.370794 1.372887 2.127720 2.137002 2.127167 8 H 2.087205 2.090912 2.415609 3.056421 2.408841 9 H 2.627663 4.075981 4.964287 2.732698 2.762817 10 C 2.441486 3.363751 4.130990 2.814937 2.766835 11 H 2.881040 3.764339 4.357066 3.541395 2.942039 12 C 2.861837 2.748993 3.428565 3.014207 3.578982 13 H 3.110590 2.988831 3.772991 2.876491 3.936661 14 C 3.541482 2.453404 2.701383 3.875709 4.316587 15 H 4.302163 2.744459 2.789616 4.468964 5.186656 16 H 3.927463 2.921012 2.922742 4.496842 4.528340 6 7 8 9 10 6 H 0.000000 7 C 2.133746 0.000000 8 H 3.056211 1.072436 0.000000 9 H 4.215675 3.427372 3.879688 0.000000 10 C 3.684798 2.809115 3.154097 1.069015 0.000000 11 H 4.329644 3.034730 2.998570 1.826837 1.078118 12 C 2.888069 2.809577 3.354087 2.124042 1.370950 13 H 2.722608 3.258800 4.032557 2.407636 2.087128 14 C 2.826101 2.914038 3.236079 3.391575 2.439443 15 H 2.859534 3.597539 4.014547 4.248848 3.394168 16 H 3.576525 3.147873 3.099776 3.806272 2.752366 11 12 13 14 15 11 H 0.000000 12 C 2.135992 0.000000 13 H 3.056574 1.072409 0.000000 14 C 2.746264 1.371139 2.081988 0.000000 15 H 3.802063 2.126230 2.402389 1.072905 0.000000 16 H 2.621379 2.140263 3.055977 1.079716 1.824972 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 1.485240 0.926931 0.196108 2 6 0 0.853419 -1.424231 0.219418 3 1 0 0.782982 -2.350863 -0.310664 4 1 0 1.494838 1.025951 1.269024 5 1 0 1.873777 1.759395 -0.358718 6 1 0 0.811315 -1.483499 1.294214 7 6 0 1.333830 -0.297669 -0.400972 8 1 0 1.419118 -0.329111 -1.469549 9 1 0 -0.731080 2.328329 0.365291 10 6 0 -0.869428 1.433724 -0.203334 11 1 0 -0.913746 1.544720 -1.274807 12 6 0 -1.294924 0.280867 0.404431 13 1 0 -1.270488 0.261638 1.476389 14 6 0 -1.507089 -0.920838 -0.220798 15 1 0 -1.867314 -1.765653 0.333865 16 1 0 -1.605692 -0.983612 -1.294168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4754509 3.3933058 2.2276454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4213160480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.588537046 A.U. after 11 cycles Convg = 0.7339D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006126945 -0.019060174 0.002788254 2 6 0.007270736 -0.014185015 0.000030006 3 1 0.000336982 0.002790513 0.001227943 4 1 0.003030760 -0.002785816 0.000669210 5 1 -0.000524269 0.000308379 0.000561565 6 1 0.002958451 -0.002603569 0.000256948 7 6 0.001833174 0.013896103 0.003798732 8 1 0.002789907 0.003631633 0.000047369 9 1 -0.000560915 -0.004866568 -0.001706725 10 6 -0.005275332 0.017445580 -0.000657946 11 1 -0.003196395 0.003581935 0.000163179 12 6 -0.002058264 -0.015796735 -0.001595958 13 1 -0.003440294 -0.004758849 -0.000276291 14 6 -0.005493032 0.017520262 -0.003714371 15 1 0.000132311 -0.000041631 -0.000491856 16 1 -0.003930766 0.004923952 -0.001100060 ------------------------------------------------------------------- Cartesian Forces: Max 0.019060174 RMS 0.006460144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005970017 RMS 0.002169101 Search for a saddle point. Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.01588 0.00021 0.00241 0.00447 0.00692 Eigenvalues --- 0.00706 0.01053 0.01110 0.01349 0.01451 Eigenvalues --- 0.01504 0.01867 0.02064 0.02101 0.02135 Eigenvalues --- 0.03167 0.05982 0.08970 0.09505 0.10670 Eigenvalues --- 0.11094 0.11388 0.11771 0.11817 0.12113 Eigenvalues --- 0.13707 0.15818 0.16090 0.27761 0.31419 Eigenvalues --- 0.32954 0.34388 0.34747 0.35572 0.37028 Eigenvalues --- 0.38029 0.38311 0.38649 0.38903 0.41032 Eigenvalues --- 0.43520 0.495931000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00759 0.00138 -0.08171 0.13445 0.35670 R6 R7 R8 R9 R10 1 0.30641 0.08699 -0.00306 0.00173 0.00623 R11 R12 R13 R14 R15 1 0.08297 -0.05490 0.03566 -0.33821 -0.18002 R16 R17 R18 R19 R20 1 -0.31831 0.09442 -0.15844 0.29390 -0.02178 R21 R22 R23 R24 R25 1 0.18628 0.02714 -0.29343 -0.00126 -0.09858 R26 R27 R28 R29 R30 1 0.08165 -0.01849 0.01558 0.01765 -0.07076 R31 R32 R33 R34 R35 1 -0.00494 0.00400 0.01609 0.00919 0.00130 R36 R37 R38 R39 R40 1 -0.00742 -0.08282 0.00034 0.08215 -0.00185 R41 A1 A2 A3 A4 1 0.00990 0.00593 0.03057 0.01858 -0.00347 A5 A6 A7 A8 A9 1 -0.01343 -0.03660 -0.00330 0.01968 -0.01438 A10 A11 A12 A13 A14 1 0.00200 0.01815 0.03427 0.01820 -0.00031 A15 A16 A17 A18 D1 1 -0.02011 -0.01444 -0.02469 -0.00939 -0.08193 D2 D3 D4 D5 D6 1 -0.07216 0.13022 0.13999 0.15538 0.14185 D7 D8 D9 D10 D11 1 -0.04560 -0.05914 0.16312 0.17738 -0.06415 D12 D13 D14 D15 D16 1 -0.04988 0.12392 -0.05707 0.13372 -0.04727 RFO step: Lambda0=2.039116335D-05 Lambda=-1.66763154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.01959231 RMS(Int)= 0.00026559 Iteration 2 RMS(Cart)= 0.00020968 RMS(Int)= 0.00014028 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03621 0.00007 0.00000 0.00004 0.00009 2.03630 R2 2.02808 -0.00003 0.00000 0.00103 0.00105 2.02913 R3 2.59043 -0.00152 0.00000 0.00166 0.00171 2.59213 R4 4.96556 0.00067 0.00000 -0.00682 -0.00669 4.95887 R5 4.61374 -0.00465 0.00000 -0.07462 -0.07459 4.53915 R6 5.44438 -0.00586 0.00000 -0.09410 -0.09425 5.35013 R7 5.40809 -0.00162 0.00000 -0.02909 -0.02902 5.37906 R8 5.87816 0.00072 0.00000 0.02004 0.02009 5.89825 R9 2.02174 -0.00021 0.00000 0.00117 0.00127 2.02301 R10 2.03571 0.00009 0.00000 -0.00009 -0.00005 2.03567 R11 2.59438 -0.00223 0.00000 0.00116 0.00114 2.59552 R12 5.19484 0.00060 0.00000 0.00036 0.00057 5.19542 R13 5.64807 0.00302 0.00000 0.05401 0.05396 5.70203 R14 4.63626 -0.00412 0.00000 -0.07940 -0.07936 4.55690 R15 5.18628 -0.00101 0.00000 -0.04041 -0.04040 5.14588 R16 5.51991 -0.00597 0.00000 -0.10453 -0.10469 5.41522 R17 6.47905 0.00254 0.00000 0.03918 0.03896 6.51801 R18 5.10487 0.00003 0.00000 -0.02409 -0.02395 5.08093 R19 5.31946 -0.00499 0.00000 -0.08320 -0.08333 5.23613 R20 5.69603 -0.00176 0.00000 -0.04637 -0.04632 5.64971 R21 5.22856 -0.00140 0.00000 -0.04080 -0.04083 5.18773 R22 5.45766 -0.00029 0.00000 -0.02077 -0.02059 5.43707 R23 5.34056 -0.00564 0.00000 -0.09378 -0.09398 5.24657 R24 2.02661 -0.00039 0.00000 -0.00003 0.00005 2.02666 R25 6.47679 0.00324 0.00000 0.04328 0.04304 6.51984 R26 5.30846 0.00006 0.00000 -0.00753 -0.00731 5.30114 R27 5.73481 -0.00102 0.00000 -0.03703 -0.03695 5.69786 R28 5.30933 0.00311 0.00000 0.03428 0.03435 5.34368 R29 6.15824 0.00417 0.00000 0.07653 0.07630 6.23454 R30 5.50673 -0.00186 0.00000 -0.03521 -0.03514 5.47159 R31 5.94862 -0.00276 0.00000 -0.06333 -0.06333 5.88529 R32 5.96038 0.00166 0.00000 0.03081 0.03088 5.99126 R33 6.33831 0.00384 0.00000 0.06709 0.06685 6.40516 R34 6.11530 0.00051 0.00000 0.00961 0.00968 6.12498 R35 2.02015 -0.00030 0.00000 0.00110 0.00122 2.02137 R36 2.03735 0.00022 0.00000 0.00014 0.00019 2.03754 R37 2.59072 -0.00112 0.00000 0.00151 0.00150 2.59222 R38 2.02656 -0.00057 0.00000 -0.00026 -0.00013 2.02643 R39 2.59108 -0.00263 0.00000 0.00102 0.00111 2.59219 R40 2.02750 -0.00003 0.00000 0.00104 0.00104 2.02853 R41 2.04037 0.00014 0.00000 -0.00015 -0.00005 2.04031 A1 2.02669 -0.00039 0.00000 -0.00445 -0.00465 2.02204 A2 2.11389 -0.00025 0.00000 -0.00256 -0.00281 2.11109 A3 2.10337 -0.00038 0.00000 -0.00283 -0.00302 2.10035 A4 2.03098 -0.00021 0.00000 -0.00463 -0.00476 2.02622 A5 2.10583 -0.00035 0.00000 -0.00249 -0.00261 2.10322 A6 2.10561 -0.00018 0.00000 -0.00219 -0.00248 2.10313 A7 2.18326 0.00021 0.00000 -0.00454 -0.00490 2.17836 A8 2.03914 -0.00041 0.00000 0.00002 0.00009 2.03923 A9 2.04208 -0.00023 0.00000 0.00048 0.00055 2.04263 A10 2.03510 -0.00015 0.00000 -0.00482 -0.00502 2.03008 A11 2.10375 -0.00044 0.00000 -0.00206 -0.00224 2.10151 A12 2.11111 -0.00026 0.00000 -0.00242 -0.00270 2.10840 A13 2.03883 -0.00030 0.00000 -0.00033 -0.00029 2.03854 A14 2.19307 0.00038 0.00000 -0.00416 -0.00457 2.18850 A15 2.03042 -0.00054 0.00000 -0.00014 -0.00002 2.03040 A16 2.10171 -0.00052 0.00000 -0.00279 -0.00296 2.09876 A17 2.11577 0.00001 0.00000 -0.00226 -0.00246 2.11331 A18 2.02361 -0.00029 0.00000 -0.00414 -0.00431 2.01929 D1 0.30329 0.00379 0.00000 0.04084 0.04084 0.34412 D2 -3.05182 0.00133 0.00000 0.01814 0.01819 -3.03363 D3 3.13613 -0.00018 0.00000 0.00236 0.00234 3.13847 D4 -0.21898 -0.00263 0.00000 -0.02034 -0.02031 -0.23928 D5 -3.12006 -0.00056 0.00000 -0.00280 -0.00277 -3.12283 D6 0.23537 0.00192 0.00000 0.01998 0.01996 0.25533 D7 -0.29229 -0.00338 0.00000 -0.03847 -0.03843 -0.33072 D8 3.06314 -0.00090 0.00000 -0.01569 -0.01569 3.04745 D9 -0.22764 -0.00275 0.00000 -0.02517 -0.02514 -0.25278 D10 3.14094 -0.00022 0.00000 -0.00036 -0.00044 3.14050 D11 -3.08586 0.00082 0.00000 0.01435 0.01442 -3.07144 D12 0.28272 0.00335 0.00000 0.03916 0.03912 0.32184 D13 -3.11249 -0.00044 0.00000 -0.00469 -0.00467 -3.11717 D14 -0.29098 -0.00347 0.00000 -0.03942 -0.03946 -0.33044 D15 0.25511 0.00206 0.00000 0.02003 0.01995 0.27506 D16 3.07663 -0.00097 0.00000 -0.01470 -0.01484 3.06179 Item Value Threshold Converged? Maximum Force 0.005970 0.000450 NO RMS Force 0.002169 0.000300 NO Maximum Displacement 0.061367 0.001800 NO RMS Displacement 0.019590 0.001200 NO Predicted change in Energy=-5.190395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057044 -0.132573 0.049427 2 6 0 0.123582 -0.106970 2.481299 3 1 0 0.684487 0.083920 3.372918 4 1 0 -1.018931 -0.134538 -0.009083 5 1 0 0.576077 0.026517 -0.877005 6 1 0 -0.948187 -0.118118 2.589030 7 6 0 0.698252 0.065360 1.245768 8 1 0 1.766338 0.156573 1.213392 9 1 0 -0.194148 -2.630818 -0.713255 10 6 0 0.402031 -2.506817 0.166161 11 1 0 1.469313 -2.586303 0.035216 12 6 0 -0.163586 -2.622818 1.410471 13 1 0 -1.234590 -2.599846 1.458779 14 6 0 0.502344 -2.485396 2.601809 15 1 0 -0.019169 -2.615541 3.530996 16 1 0 1.577485 -2.570424 2.652480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.432916 0.000000 3 H 3.389121 1.070532 0.000000 4 H 1.077566 2.740090 3.793058 0.000000 5 H 1.073770 3.391279 4.251693 1.822985 0.000000 6 H 2.731351 1.077228 1.822340 2.599128 3.789155 7 C 1.371699 1.373491 2.127275 2.136195 2.126641 8 H 2.088087 2.091815 2.416450 3.055637 2.409024 9 H 2.624121 4.083617 4.983835 2.721680 2.771550 10 C 2.402016 3.346141 4.132189 2.770840 2.745227 11 H 2.831166 3.733819 4.345837 3.493490 2.908066 12 C 2.846478 2.749296 3.449182 2.989697 3.577517 13 H 3.121222 3.017384 3.814366 2.877303 3.953756 14 C 3.499818 2.411409 2.688712 3.828520 4.291537 15 H 4.276945 2.723081 2.794139 4.437010 5.173515 16 H 3.876951 2.865614 2.891716 4.445091 4.494907 6 7 8 9 10 6 H 0.000000 7 C 2.132786 0.000000 8 H 3.055566 1.072463 0.000000 9 H 4.217502 3.450149 3.914719 0.000000 10 C 3.660501 2.805244 3.170438 1.069662 0.000000 11 H 4.296302 3.015177 2.999949 1.824634 1.078219 12 C 2.877173 2.827755 3.389464 2.123961 1.371746 13 H 2.741983 3.299178 4.082112 2.408570 2.087593 14 C 2.776366 2.895442 3.241202 3.390560 2.437807 15 H 2.826216 3.595023 4.030378 4.247883 3.392837 16 H 3.520916 3.114362 3.089200 3.804011 2.750912 11 12 13 14 15 11 H 0.000000 12 C 2.135187 0.000000 13 H 3.055783 1.072339 0.000000 14 C 2.744561 1.371727 2.082440 0.000000 15 H 3.799594 2.125449 2.402410 1.073453 0.000000 16 H 2.619547 2.139313 3.055087 1.079688 1.822946 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 1.443473 0.952657 0.204272 2 6 0 0.859999 -1.409168 0.224829 3 1 0 0.833786 -2.343174 -0.297650 4 1 0 1.432068 1.055390 1.276868 5 1 0 1.841387 1.787162 -0.341848 6 1 0 0.798119 -1.465145 1.298820 7 6 0 1.349477 -0.281304 -0.387390 8 1 0 1.469867 -0.318059 -1.452440 9 1 0 -0.788733 2.324814 0.347275 10 6 0 -0.875829 1.417816 -0.213035 11 1 0 -0.895945 1.519066 -1.286300 12 6 0 -1.312790 0.267012 0.392277 13 1 0 -1.326732 0.259972 1.464502 14 6 0 -1.463538 -0.948051 -0.226214 15 1 0 -1.834186 -1.792342 0.323418 16 1 0 -1.534378 -1.021448 -1.301072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4775860 3.4417872 2.2461118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9342188598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.593696696 A.U. after 11 cycles Convg = 0.7657D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005350895 -0.017474419 0.002044017 2 6 0.006334173 -0.013509359 0.000679194 3 1 0.000294471 0.002107859 0.001079098 4 1 0.003044739 -0.003090349 0.000726071 5 1 -0.000516437 -0.000261407 0.000643391 6 1 0.002921173 -0.002733980 0.000167169 7 6 0.002434666 0.010934104 0.003262386 8 1 0.002780134 0.003838127 0.000074584 9 1 -0.000446934 -0.003948285 -0.001520052 10 6 -0.004646713 0.016343480 -0.000960704 11 1 -0.003231308 0.003776713 0.000252889 12 6 -0.002409394 -0.012846439 -0.001641347 13 1 -0.003538657 -0.005076615 -0.000259489 14 6 -0.004632514 0.016422005 -0.002807961 15 1 0.000181765 0.000446279 -0.000561458 16 1 -0.003920058 0.005072285 -0.001177787 ------------------------------------------------------------------- Cartesian Forces: Max 0.017474419 RMS 0.005859661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005691593 RMS 0.001999437 Search for a saddle point. Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.01586 0.00068 0.00245 0.00460 0.00692 Eigenvalues --- 0.00712 0.01053 0.01114 0.01348 0.01451 Eigenvalues --- 0.01503 0.01863 0.02061 0.02096 0.02134 Eigenvalues --- 0.03162 0.05829 0.08873 0.09400 0.10464 Eigenvalues --- 0.11056 0.11307 0.11670 0.11694 0.11975 Eigenvalues --- 0.13638 0.15749 0.15935 0.27726 0.31351 Eigenvalues --- 0.32858 0.34360 0.34654 0.35465 0.36902 Eigenvalues --- 0.37972 0.38230 0.38567 0.38860 0.40953 Eigenvalues --- 0.43458 0.493341000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00781 0.00159 -0.08238 0.13302 0.35768 R6 R7 R8 R9 R10 1 0.30774 0.08771 -0.00261 0.00227 0.00646 R11 R12 R13 R14 R15 1 0.08348 -0.05445 0.03447 -0.33795 -0.17878 R16 R17 R18 R19 R20 1 -0.31823 0.09235 -0.15678 0.29543 -0.02128 R21 R22 R23 R24 R25 1 0.18607 0.02815 -0.29344 -0.00130 -0.09731 R26 R27 R28 R29 R30 1 0.08121 -0.01799 0.01512 0.01643 -0.07115 R31 R32 R33 R34 R35 1 -0.00392 0.00398 0.01529 0.00863 0.00070 R36 R37 R38 R39 R40 1 -0.00759 -0.08332 0.00047 0.08287 -0.00215 R41 A1 A2 A3 A4 1 0.01026 0.00819 0.03313 0.02084 -0.00530 A5 A6 A7 A8 A9 1 -0.01541 -0.03898 -0.00318 0.01940 -0.01396 A10 A11 A12 A13 A14 1 0.00467 0.02049 0.03712 0.01754 -0.00038 A15 A16 A17 A18 D1 1 -0.01961 -0.01654 -0.02641 -0.01085 -0.08212 D2 D3 D4 D5 D6 1 -0.07230 0.12950 0.13931 0.15494 0.14102 D7 D8 D9 D10 D11 1 -0.04532 -0.05924 0.16277 0.17711 -0.06424 D12 D13 D14 D15 D16 1 -0.04990 0.12308 -0.05701 0.13260 -0.04749 RFO step: Lambda0=1.280661294D-05 Lambda=-1.55144033D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.01949480 RMS(Int)= 0.00025109 Iteration 2 RMS(Cart)= 0.00019842 RMS(Int)= 0.00013220 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03630 -0.00003 0.00000 -0.00018 -0.00014 2.03616 R2 2.02913 -0.00001 0.00000 0.00100 0.00102 2.03015 R3 2.59213 -0.00085 0.00000 0.00231 0.00234 2.59448 R4 4.95887 0.00029 0.00000 -0.01152 -0.01142 4.94745 R5 4.53915 -0.00444 0.00000 -0.07579 -0.07576 4.46339 R6 5.35013 -0.00557 0.00000 -0.09582 -0.09598 5.25415 R7 5.37906 -0.00157 0.00000 -0.03035 -0.03028 5.34879 R8 5.89825 0.00082 0.00000 0.02122 0.02126 5.91951 R9 2.02301 -0.00013 0.00000 0.00134 0.00144 2.02445 R10 2.03567 -0.00002 0.00000 -0.00028 -0.00023 2.03543 R11 2.59552 -0.00130 0.00000 0.00187 0.00183 2.59735 R12 5.19542 0.00043 0.00000 -0.00200 -0.00179 5.19363 R13 5.70203 0.00288 0.00000 0.05308 0.05302 5.75505 R14 4.55690 -0.00402 0.00000 -0.07978 -0.07975 4.47715 R15 5.14588 -0.00133 0.00000 -0.04367 -0.04369 5.10218 R16 5.41522 -0.00569 0.00000 -0.10489 -0.10505 5.31018 R17 6.51801 0.00230 0.00000 0.03365 0.03345 6.55146 R18 5.08093 -0.00034 0.00000 -0.02822 -0.02810 5.05283 R19 5.23613 -0.00478 0.00000 -0.08455 -0.08467 5.15145 R20 5.64971 -0.00191 0.00000 -0.04814 -0.04806 5.60165 R21 5.18773 -0.00168 0.00000 -0.04514 -0.04519 5.14253 R22 5.43707 -0.00048 0.00000 -0.02224 -0.02205 5.41502 R23 5.24657 -0.00528 0.00000 -0.09276 -0.09296 5.15361 R24 2.02666 -0.00026 0.00000 0.00016 0.00024 2.02690 R25 6.51984 0.00289 0.00000 0.03725 0.03702 6.55686 R26 5.30114 -0.00009 0.00000 -0.01056 -0.01033 5.29081 R27 5.69786 -0.00128 0.00000 -0.04086 -0.04077 5.65709 R28 5.34368 0.00261 0.00000 0.03046 0.03056 5.37424 R29 6.23454 0.00402 0.00000 0.07525 0.07503 6.30958 R30 5.47159 -0.00181 0.00000 -0.03735 -0.03727 5.43432 R31 5.88529 -0.00290 0.00000 -0.06660 -0.06658 5.81871 R32 5.99126 0.00161 0.00000 0.02905 0.02911 6.02037 R33 6.40516 0.00364 0.00000 0.06443 0.06421 6.46937 R34 6.12498 0.00050 0.00000 0.00807 0.00814 6.13313 R35 2.02137 -0.00019 0.00000 0.00134 0.00147 2.02283 R36 2.03754 0.00007 0.00000 -0.00010 -0.00005 2.03749 R37 2.59222 -0.00054 0.00000 0.00215 0.00214 2.59436 R38 2.02643 -0.00042 0.00000 -0.00011 0.00002 2.02645 R39 2.59219 -0.00170 0.00000 0.00175 0.00184 2.59402 R40 2.02853 0.00000 0.00000 0.00101 0.00103 2.02956 R41 2.04031 -0.00001 0.00000 -0.00043 -0.00035 2.03996 A1 2.02204 -0.00038 0.00000 -0.00433 -0.00449 2.01755 A2 2.11109 -0.00026 0.00000 -0.00305 -0.00328 2.10780 A3 2.10035 -0.00034 0.00000 -0.00279 -0.00295 2.09741 A4 2.02622 -0.00025 0.00000 -0.00459 -0.00470 2.02153 A5 2.10322 -0.00031 0.00000 -0.00259 -0.00269 2.10053 A6 2.10313 -0.00017 0.00000 -0.00250 -0.00277 2.10035 A7 2.17836 0.00000 0.00000 -0.00577 -0.00610 2.17226 A8 2.03923 -0.00025 0.00000 0.00078 0.00087 2.04010 A9 2.04263 -0.00014 0.00000 0.00105 0.00113 2.04376 A10 2.03008 -0.00022 0.00000 -0.00495 -0.00512 2.02496 A11 2.10151 -0.00039 0.00000 -0.00220 -0.00236 2.09914 A12 2.10840 -0.00024 0.00000 -0.00275 -0.00301 2.10539 A13 2.03854 -0.00019 0.00000 0.00033 0.00038 2.03892 A14 2.18850 0.00011 0.00000 -0.00560 -0.00597 2.18253 A15 2.03040 -0.00034 0.00000 0.00071 0.00084 2.03124 A16 2.09876 -0.00042 0.00000 -0.00273 -0.00287 2.09589 A17 2.11331 -0.00007 0.00000 -0.00281 -0.00300 2.11032 A18 2.01929 -0.00029 0.00000 -0.00392 -0.00407 2.01522 D1 0.34412 0.00326 0.00000 0.03834 0.03831 0.38243 D2 -3.03363 0.00124 0.00000 0.01862 0.01866 -3.01496 D3 3.13847 -0.00012 0.00000 0.00313 0.00308 3.14155 D4 -0.23928 -0.00214 0.00000 -0.01659 -0.01656 -0.25585 D5 -3.12283 -0.00046 0.00000 -0.00344 -0.00339 -3.12623 D6 0.25533 0.00157 0.00000 0.01635 0.01632 0.27166 D7 -0.33072 -0.00292 0.00000 -0.03664 -0.03658 -0.36730 D8 3.04745 -0.00089 0.00000 -0.01685 -0.01686 3.03058 D9 -0.25278 -0.00228 0.00000 -0.02120 -0.02116 -0.27394 D10 3.14050 -0.00019 0.00000 0.00052 0.00042 3.14091 D11 -3.07144 0.00085 0.00000 0.01565 0.01573 -3.05570 D12 0.32184 0.00293 0.00000 0.03737 0.03731 0.35915 D13 -3.11717 -0.00039 0.00000 -0.00563 -0.00557 -3.12274 D14 -0.33044 -0.00303 0.00000 -0.03771 -0.03772 -0.36815 D15 0.27506 0.00167 0.00000 0.01604 0.01597 0.29103 D16 3.06179 -0.00097 0.00000 -0.01603 -0.01617 3.04562 Item Value Threshold Converged? Maximum Force 0.005692 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.061569 0.001800 NO RMS Displacement 0.019503 0.001200 NO Predicted change in Energy=-4.871271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068308 -0.153952 0.055675 2 6 0 0.138237 -0.121834 2.485435 3 1 0 0.695051 0.086610 3.376603 4 1 0 -1.007707 -0.156983 -0.000596 5 1 0 0.581142 0.018343 -0.872475 6 1 0 -0.933299 -0.135131 2.594008 7 6 0 0.708559 0.069037 1.249541 8 1 0 1.775063 0.177841 1.215125 9 1 0 -0.199357 -2.640650 -0.718293 10 6 0 0.390673 -2.491347 0.162281 11 1 0 1.458838 -2.561530 0.033454 12 6 0 -0.174495 -2.629801 1.405747 13 1 0 -1.245803 -2.630451 1.452968 14 6 0 0.488413 -2.462406 2.596055 15 1 0 -0.029346 -2.607693 3.525723 16 1 0 1.564063 -2.537844 2.647154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.430979 0.000000 3 H 3.388103 1.071294 0.000000 4 H 1.077490 2.737659 3.790013 0.000000 5 H 1.074311 3.389893 4.251152 1.820811 0.000000 6 H 2.728865 1.077105 1.820206 2.595763 3.785972 7 C 1.372939 1.374458 2.127178 2.135298 2.126442 8 H 2.089838 2.093489 2.418002 3.055142 2.410178 9 H 2.618079 4.089288 5.000609 2.708712 2.775463 10 C 2.361926 3.327966 4.131631 2.726032 2.721312 11 H 2.780377 3.702474 4.332743 3.444830 2.871725 12 C 2.830456 2.748350 3.466883 2.964267 3.574066 13 H 3.132470 3.045442 3.853532 2.878817 3.970078 14 C 3.458176 2.369206 2.673844 3.780998 4.265373 15 H 4.251073 2.699959 2.793969 4.404328 5.158770 16 H 3.825701 2.810024 2.859202 4.392389 4.459597 6 7 8 9 10 6 H 0.000000 7 C 2.131895 0.000000 8 H 3.055241 1.072592 0.000000 9 H 4.217539 3.469738 3.947193 0.000000 10 C 3.635650 2.799776 3.185840 1.070438 0.000000 11 H 4.262179 2.993604 3.000083 1.822360 1.078192 12 C 2.865507 2.843925 3.423444 2.124213 1.372878 13 H 2.761567 3.338885 4.131429 2.410296 2.088847 14 C 2.727175 2.875720 3.245511 3.389646 2.435908 15 H 2.792632 3.590320 4.044003 4.247548 3.391563 16 H 3.465931 3.079129 3.077364 3.800849 2.748381 11 12 13 14 15 11 H 0.000000 12 C 2.134391 0.000000 13 H 3.055300 1.072349 0.000000 14 C 2.741983 1.372698 2.083841 0.000000 15 H 3.796415 2.125054 2.403456 1.073996 0.000000 16 H 2.615924 2.138254 3.054506 1.079502 1.820911 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 1.399396 0.979753 0.211991 2 6 0 0.868675 -1.392519 0.229910 3 1 0 0.886344 -2.332352 -0.283969 4 1 0 1.366576 1.084586 1.283866 5 1 0 1.803023 1.818596 -0.324268 6 1 0 0.787746 -1.445747 1.302650 7 6 0 1.364176 -0.261481 -0.373721 8 1 0 1.520483 -0.302121 -1.434083 9 1 0 -0.847968 2.317691 0.328686 10 6 0 -0.883984 1.400265 -0.221649 11 1 0 -0.879607 1.492583 -1.295873 12 6 0 -1.330100 0.249545 0.379699 13 1 0 -1.384472 0.253022 1.450663 14 6 0 -1.417615 -0.976453 -0.231505 15 1 0 -1.795546 -1.822773 0.311060 16 1 0 -1.459863 -1.058149 -1.307082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4822960 3.4927197 2.2655144 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4839405143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.598533653 A.U. after 11 cycles Convg = 0.9131D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004640582 -0.015952278 0.001446166 2 6 0.005483649 -0.012764078 0.001105436 3 1 0.000239104 0.001461996 0.000889074 4 1 0.002975766 -0.003235570 0.000745859 5 1 -0.000500916 -0.000712102 0.000714539 6 1 0.002815545 -0.002745299 0.000095004 7 6 0.002768523 0.008289681 0.002763477 8 1 0.002659388 0.003862444 0.000095717 9 1 -0.000336535 -0.003067271 -0.001282336 10 6 -0.004032655 0.015223459 -0.001129972 11 1 -0.003193098 0.003839191 0.000330675 12 6 -0.002539083 -0.010201414 -0.001597170 13 1 -0.003500888 -0.005212742 -0.000237317 14 6 -0.003880647 0.015309235 -0.002102565 15 1 0.000221372 0.000833146 -0.000626877 16 1 -0.003820106 0.005071603 -0.001209711 ------------------------------------------------------------------- Cartesian Forces: Max 0.015952278 RMS 0.005308729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005359536 RMS 0.001843226 Search for a saddle point. Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.01584 0.00118 0.00250 0.00477 0.00691 Eigenvalues --- 0.00719 0.01052 0.01119 0.01348 0.01452 Eigenvalues --- 0.01502 0.01859 0.02057 0.02091 0.02135 Eigenvalues --- 0.03158 0.05669 0.08763 0.09288 0.10242 Eigenvalues --- 0.11015 0.11225 0.11551 0.11596 0.11839 Eigenvalues --- 0.13569 0.15639 0.15821 0.27690 0.31269 Eigenvalues --- 0.32744 0.34326 0.34557 0.35352 0.36761 Eigenvalues --- 0.37907 0.38144 0.38491 0.38807 0.40867 Eigenvalues --- 0.43397 0.490751000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00798 0.00179 -0.08293 0.13178 0.35842 R6 R7 R8 R9 R10 1 0.30887 0.08827 -0.00204 0.00276 0.00667 R11 R12 R13 R14 R15 1 0.08388 -0.05395 0.03334 -0.33772 -0.17771 R16 R17 R18 R19 R20 1 -0.31833 0.09053 -0.15520 0.29674 -0.02103 R21 R22 R23 R24 R25 1 0.18581 0.02908 -0.29365 -0.00133 -0.09596 R26 R27 R28 R29 R30 1 0.08073 -0.01763 0.01476 0.01544 -0.07149 R31 R32 R33 R34 R35 1 -0.00299 0.00406 0.01470 0.00811 0.00011 R36 R37 R38 R39 R40 1 -0.00773 -0.08375 0.00059 0.08349 -0.00241 R41 A1 A2 A3 A4 1 0.01057 0.01024 0.03558 0.02287 -0.00701 A5 A6 A7 A8 A9 1 -0.01725 -0.04126 -0.00305 0.01909 -0.01355 A10 A11 A12 A13 A14 1 0.00718 0.02266 0.03985 0.01681 -0.00044 A15 A16 A17 A18 D1 1 -0.01904 -0.01844 -0.02809 -0.01222 -0.08216 D2 D3 D4 D5 D6 1 -0.07230 0.12878 0.13864 0.15447 0.14024 D7 D8 D9 D10 D11 1 -0.04504 -0.05927 0.16245 0.17686 -0.06422 D12 D13 D14 D15 D16 1 -0.04981 0.12229 -0.05693 0.13163 -0.04759 RFO step: Lambda0=7.807216885D-06 Lambda=-1.41974987D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.01939553 RMS(Int)= 0.00024000 Iteration 2 RMS(Cart)= 0.00018971 RMS(Int)= 0.00012638 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03616 -0.00009 0.00000 -0.00039 -0.00036 2.03580 R2 2.03015 -0.00001 0.00000 0.00093 0.00096 2.03112 R3 2.59448 -0.00036 0.00000 0.00285 0.00286 2.59734 R4 4.94745 -0.00003 0.00000 -0.01654 -0.01646 4.93099 R5 4.46339 -0.00420 0.00000 -0.07701 -0.07699 4.38641 R6 5.25415 -0.00523 0.00000 -0.09702 -0.09718 5.15698 R7 5.34879 -0.00151 0.00000 -0.03160 -0.03152 5.31727 R8 5.91951 0.00088 0.00000 0.02194 0.02196 5.94147 R9 2.02445 -0.00006 0.00000 0.00145 0.00154 2.02600 R10 2.03543 -0.00010 0.00000 -0.00044 -0.00040 2.03503 R11 2.59735 -0.00064 0.00000 0.00242 0.00237 2.59972 R12 5.19363 0.00027 0.00000 -0.00443 -0.00422 5.18940 R13 5.75505 0.00269 0.00000 0.05180 0.05172 5.80677 R14 4.47715 -0.00387 0.00000 -0.08030 -0.08028 4.39687 R15 5.10218 -0.00157 0.00000 -0.04689 -0.04693 5.05525 R16 5.31018 -0.00536 0.00000 -0.10517 -0.10532 5.20486 R17 6.55146 0.00201 0.00000 0.02795 0.02776 6.57922 R18 5.05283 -0.00066 0.00000 -0.03267 -0.03256 5.02027 R19 5.15145 -0.00450 0.00000 -0.08523 -0.08535 5.06610 R20 5.60165 -0.00197 0.00000 -0.04916 -0.04906 5.55259 R21 5.14253 -0.00188 0.00000 -0.04940 -0.04946 5.09308 R22 5.41502 -0.00060 0.00000 -0.02313 -0.02293 5.39209 R23 5.15361 -0.00489 0.00000 -0.09141 -0.09161 5.06201 R24 2.02690 -0.00015 0.00000 0.00036 0.00044 2.02734 R25 6.55686 0.00249 0.00000 0.03084 0.03063 6.58748 R26 5.29081 -0.00023 0.00000 -0.01382 -0.01359 5.27722 R27 5.65709 -0.00145 0.00000 -0.04434 -0.04424 5.61285 R28 5.37424 0.00216 0.00000 0.02658 0.02670 5.40094 R29 6.30958 0.00379 0.00000 0.07350 0.07330 6.38287 R30 5.43432 -0.00176 0.00000 -0.03947 -0.03939 5.39494 R31 5.81871 -0.00295 0.00000 -0.06949 -0.06947 5.74924 R32 6.02037 0.00150 0.00000 0.02638 0.02643 6.04680 R33 6.46937 0.00337 0.00000 0.06111 0.06090 6.53027 R34 6.13313 0.00047 0.00000 0.00605 0.00612 6.13924 R35 2.02283 -0.00011 0.00000 0.00151 0.00163 2.02447 R36 2.03749 -0.00005 0.00000 -0.00034 -0.00029 2.03720 R37 2.59436 -0.00013 0.00000 0.00268 0.00266 2.59702 R38 2.02645 -0.00031 0.00000 0.00005 0.00020 2.02664 R39 2.59402 -0.00102 0.00000 0.00237 0.00244 2.59646 R40 2.02956 0.00000 0.00000 0.00095 0.00097 2.03053 R41 2.03996 -0.00012 0.00000 -0.00069 -0.00061 2.03935 A1 2.01755 -0.00035 0.00000 -0.00417 -0.00429 2.01326 A2 2.10780 -0.00027 0.00000 -0.00348 -0.00369 2.10412 A3 2.09741 -0.00030 0.00000 -0.00272 -0.00285 2.09455 A4 2.02153 -0.00027 0.00000 -0.00451 -0.00459 2.01693 A5 2.10053 -0.00026 0.00000 -0.00265 -0.00273 2.09780 A6 2.10035 -0.00016 0.00000 -0.00276 -0.00301 2.09735 A7 2.17226 -0.00016 0.00000 -0.00682 -0.00712 2.16514 A8 2.04010 -0.00013 0.00000 0.00150 0.00159 2.04169 A9 2.04376 -0.00006 0.00000 0.00158 0.00166 2.04542 A10 2.02496 -0.00026 0.00000 -0.00497 -0.00512 2.01984 A11 2.09914 -0.00034 0.00000 -0.00235 -0.00250 2.09665 A12 2.10539 -0.00022 0.00000 -0.00304 -0.00328 2.10212 A13 2.03892 -0.00011 0.00000 0.00098 0.00104 2.03996 A14 2.18253 -0.00009 0.00000 -0.00687 -0.00721 2.17533 A15 2.03124 -0.00018 0.00000 0.00152 0.00166 2.03290 A16 2.09589 -0.00034 0.00000 -0.00263 -0.00275 2.09314 A17 2.11032 -0.00013 0.00000 -0.00328 -0.00345 2.10687 A18 2.01522 -0.00028 0.00000 -0.00372 -0.00384 2.01138 D1 0.38243 0.00278 0.00000 0.03611 0.03606 0.41849 D2 -3.01496 0.00116 0.00000 0.01908 0.01911 -2.99585 D3 3.14155 -0.00009 0.00000 0.00373 0.00366 -3.13798 D4 -0.25585 -0.00171 0.00000 -0.01330 -0.01328 -0.26913 D5 -3.12623 -0.00037 0.00000 -0.00413 -0.00408 -3.13031 D6 0.27166 0.00126 0.00000 0.01295 0.01291 0.28457 D7 -0.36730 -0.00251 0.00000 -0.03507 -0.03499 -0.40229 D8 3.03058 -0.00088 0.00000 -0.01799 -0.01800 3.01258 D9 -0.27394 -0.00185 0.00000 -0.01736 -0.01732 -0.29126 D10 3.14091 -0.00017 0.00000 0.00145 0.00132 -3.14095 D11 -3.05570 0.00087 0.00000 0.01712 0.01722 -3.03849 D12 0.35915 0.00255 0.00000 0.03593 0.03586 0.39500 D13 -3.12274 -0.00033 0.00000 -0.00641 -0.00632 -3.12906 D14 -0.36815 -0.00262 0.00000 -0.03613 -0.03612 -0.40428 D15 0.29103 0.00133 0.00000 0.01240 0.01234 0.30337 D16 3.04562 -0.00096 0.00000 -0.01733 -0.01747 3.02815 Item Value Threshold Converged? Maximum Force 0.005360 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.061736 0.001800 NO RMS Displacement 0.019413 0.001200 NO Predicted change in Energy=-4.519646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079519 -0.175485 0.061847 2 6 0 0.152311 -0.137098 2.489302 3 1 0 0.704775 0.086750 3.380423 4 1 0 -0.996440 -0.179131 0.008253 5 1 0 0.585997 0.008044 -0.868226 6 1 0 -0.918978 -0.151583 2.598068 7 6 0 0.718977 0.071388 1.253178 8 1 0 1.783679 0.198071 1.216975 9 1 0 -0.203942 -2.647737 -0.723280 10 6 0 0.379229 -2.475204 0.158667 11 1 0 1.448096 -2.536273 0.032304 12 6 0 -0.185324 -2.635781 1.401306 13 1 0 -1.256469 -2.661462 1.447620 14 6 0 0.474689 -2.439171 2.590243 15 1 0 -0.038433 -2.597945 3.520871 16 1 0 1.550657 -2.505174 2.640854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.428850 0.000000 3 H 3.387131 1.072111 0.000000 4 H 1.077299 2.734410 3.786338 0.000000 5 H 1.074820 3.388531 4.251037 1.818613 0.000000 6 H 2.725800 1.076894 1.818091 2.591120 3.782277 7 C 1.374454 1.375710 2.127347 2.134304 2.126512 8 H 2.092374 2.095833 2.420110 3.054890 2.412181 9 H 2.609369 4.092787 5.014336 2.693921 2.774561 10 C 2.321187 3.309092 4.129080 2.680866 2.695141 11 H 2.728955 3.670414 4.317717 3.395946 2.833322 12 C 2.813778 2.746115 3.481574 2.938305 3.568686 13 H 3.144091 3.072812 3.890357 2.881208 3.985484 14 C 3.416609 2.326726 2.656615 3.733453 4.238190 15 H 4.224579 2.675123 2.789206 4.371147 5.142496 16 H 3.773986 2.754292 2.824987 4.339213 4.422722 6 7 8 9 10 6 H 0.000000 7 C 2.131042 0.000000 8 H 3.055164 1.072823 0.000000 9 H 4.215853 3.485945 3.976664 0.000000 10 C 3.610434 2.792582 3.199828 1.071302 0.000000 11 H 4.227639 2.970193 2.998784 1.820044 1.078042 12 C 2.853371 2.858053 3.455672 2.124701 1.374284 13 H 2.781533 3.377671 4.180027 2.412635 2.090837 14 C 2.678699 2.854877 3.248748 3.388727 2.433715 15 H 2.758915 3.583495 4.055334 4.247669 3.390268 16 H 3.411791 3.042369 3.064191 3.796885 2.744884 11 12 13 14 15 11 H 0.000000 12 C 2.133573 0.000000 13 H 3.055072 1.072453 0.000000 14 C 2.738613 1.373988 2.086123 0.000000 15 H 3.792581 2.124985 2.405414 1.074510 0.000000 16 H 2.610751 2.137093 3.054209 1.079178 1.818858 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 1.352800 1.008145 0.219296 2 6 0 0.879493 -1.374093 0.234605 3 1 0 0.940671 -2.318015 -0.270064 4 1 0 1.298596 1.113342 1.290075 5 1 0 1.758335 1.853488 -0.306227 6 1 0 0.780543 -1.425413 1.305714 7 6 0 1.377768 -0.238001 -0.360033 8 1 0 1.570401 -0.280734 -1.414555 9 1 0 -0.908762 2.306585 0.309795 10 6 0 -0.893929 1.380887 -0.229232 11 1 0 -0.865090 1.465339 -1.303574 12 6 0 -1.346726 0.228292 0.366718 13 1 0 -1.443343 0.240303 1.434743 14 6 0 -1.369100 -1.005979 -0.236538 15 1 0 -1.750985 -1.856730 0.297277 16 1 0 -1.382208 -1.093672 -1.312068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4896922 3.5463017 2.2859515 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0761019521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603015446 A.U. after 12 cycles Convg = 0.7285D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003964230 -0.014429706 0.000955170 2 6 0.004673187 -0.011908102 0.001355358 3 1 0.000174319 0.000865633 0.000673714 4 1 0.002824699 -0.003225839 0.000726614 5 1 -0.000480637 -0.001046511 0.000767815 6 1 0.002643827 -0.002637537 0.000042972 7 6 0.002885552 0.005949107 0.002296491 8 1 0.002440796 0.003710521 0.000110280 9 1 -0.000229920 -0.002233959 -0.001015267 10 6 -0.003410057 0.014031048 -0.001198420 11 1 -0.003078911 0.003763636 0.000388815 12 6 -0.002501094 -0.007827573 -0.001471943 13 1 -0.003333025 -0.005162096 -0.000211723 14 6 -0.003186470 0.014118599 -0.001545671 15 1 0.000250906 0.001118723 -0.000677935 16 1 -0.003637402 0.004914057 -0.001196269 ------------------------------------------------------------------- Cartesian Forces: Max 0.014429706 RMS 0.004775858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004957023 RMS 0.001683633 Search for a saddle point. Step number 10 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.01581 0.00164 0.00261 0.00499 0.00691 Eigenvalues --- 0.00728 0.01051 0.01124 0.01347 0.01453 Eigenvalues --- 0.01500 0.01855 0.02052 0.02086 0.02135 Eigenvalues --- 0.03154 0.05503 0.08640 0.09171 0.10015 Eigenvalues --- 0.10970 0.11139 0.11438 0.11506 0.11710 Eigenvalues --- 0.13502 0.15490 0.15749 0.27653 0.31172 Eigenvalues --- 0.32613 0.34286 0.34461 0.35234 0.36606 Eigenvalues --- 0.37836 0.38053 0.38420 0.38748 0.40776 Eigenvalues --- 0.43338 0.488221000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00811 0.00198 -0.08337 0.13074 0.35906 R6 R7 R8 R9 R10 1 0.30995 0.08874 -0.00137 0.00320 0.00687 R11 R12 R13 R14 R15 1 0.08416 -0.05342 0.03218 -0.33744 -0.17676 R16 R17 R18 R19 R20 1 -0.31844 0.08887 -0.15365 0.29798 -0.02093 R21 R22 R23 R24 R25 1 0.18556 0.03000 -0.29390 -0.00134 -0.09459 R26 R27 R28 R29 R30 1 0.08023 -0.01733 0.01445 0.01456 -0.07173 R31 R32 R33 R34 R35 1 -0.00205 0.00418 0.01421 0.00760 -0.00046 R36 R37 R38 R39 R40 1 -0.00783 -0.08414 0.00069 0.08404 -0.00265 R41 A1 A2 A3 A4 1 0.01083 0.01210 0.03794 0.02471 -0.00859 A5 A6 A7 A8 A9 1 -0.01894 -0.04344 -0.00292 0.01878 -0.01315 A10 A11 A12 A13 A14 1 0.00955 0.02468 0.04246 0.01603 -0.00049 A15 A16 A17 A18 D1 1 -0.01840 -0.02015 -0.02972 -0.01349 -0.08213 D2 D3 D4 D5 D6 1 -0.07222 0.12805 0.13797 0.15400 0.13949 D7 D8 D9 D10 D11 1 -0.04473 -0.05924 0.16218 0.17665 -0.06413 D12 D13 D14 D15 D16 1 -0.04966 0.12157 -0.05681 0.13080 -0.04757 RFO step: Lambda0=4.826032014D-06 Lambda=-1.26853094D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.01928144 RMS(Int)= 0.00023109 Iteration 2 RMS(Cart)= 0.00018326 RMS(Int)= 0.00012173 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03580 -0.00014 0.00000 -0.00058 -0.00056 2.03524 R2 2.03112 -0.00002 0.00000 0.00083 0.00086 2.03198 R3 2.59734 -0.00001 0.00000 0.00328 0.00328 2.60062 R4 4.93099 -0.00032 0.00000 -0.02191 -0.02184 4.90915 R5 4.38641 -0.00391 0.00000 -0.07820 -0.07819 4.30822 R6 5.15698 -0.00482 0.00000 -0.09763 -0.09779 5.05919 R7 5.31727 -0.00143 0.00000 -0.03281 -0.03273 5.28454 R8 5.94147 0.00088 0.00000 0.02222 0.02222 5.96370 R9 2.02600 -0.00002 0.00000 0.00150 0.00158 2.02757 R10 2.03503 -0.00015 0.00000 -0.00059 -0.00055 2.03448 R11 2.59972 -0.00016 0.00000 0.00287 0.00280 2.60251 R12 5.18940 0.00012 0.00000 -0.00708 -0.00689 5.18252 R13 5.80677 0.00246 0.00000 0.05002 0.04993 5.85670 R14 4.39687 -0.00366 0.00000 -0.08108 -0.08107 4.31581 R15 5.05525 -0.00172 0.00000 -0.05018 -0.05024 5.00501 R16 5.20486 -0.00496 0.00000 -0.10534 -0.10548 5.09938 R17 6.57922 0.00169 0.00000 0.02196 0.02179 6.60101 R18 5.02027 -0.00090 0.00000 -0.03756 -0.03745 4.98282 R19 5.06610 -0.00416 0.00000 -0.08524 -0.08536 4.98074 R20 5.55259 -0.00193 0.00000 -0.04951 -0.04939 5.50320 R21 5.09308 -0.00200 0.00000 -0.05355 -0.05361 5.03946 R22 5.39209 -0.00065 0.00000 -0.02348 -0.02328 5.36881 R23 5.06201 -0.00444 0.00000 -0.08969 -0.08988 4.97213 R24 2.02734 -0.00007 0.00000 0.00055 0.00063 2.02797 R25 6.58748 0.00207 0.00000 0.02397 0.02377 6.61125 R26 5.27722 -0.00035 0.00000 -0.01736 -0.01715 5.26007 R27 5.61285 -0.00154 0.00000 -0.04756 -0.04747 5.56538 R28 5.40094 0.00175 0.00000 0.02251 0.02264 5.42358 R29 6.38287 0.00349 0.00000 0.07120 0.07101 6.45388 R30 5.39494 -0.00168 0.00000 -0.04171 -0.04162 5.35332 R31 5.74924 -0.00289 0.00000 -0.07207 -0.07204 5.67721 R32 6.04680 0.00134 0.00000 0.02277 0.02281 6.06961 R33 6.53027 0.00304 0.00000 0.05701 0.05681 6.58709 R34 6.13924 0.00040 0.00000 0.00337 0.00344 6.14268 R35 2.02447 -0.00006 0.00000 0.00162 0.00173 2.02620 R36 2.03720 -0.00015 0.00000 -0.00057 -0.00052 2.03669 R37 2.59702 0.00015 0.00000 0.00312 0.00309 2.60011 R38 2.02664 -0.00022 0.00000 0.00024 0.00040 2.02705 R39 2.59646 -0.00053 0.00000 0.00291 0.00297 2.59943 R40 2.03053 0.00000 0.00000 0.00086 0.00089 2.03142 R41 2.03935 -0.00020 0.00000 -0.00093 -0.00086 2.03849 A1 2.01326 -0.00032 0.00000 -0.00399 -0.00409 2.00917 A2 2.10412 -0.00026 0.00000 -0.00381 -0.00400 2.10011 A3 2.09455 -0.00026 0.00000 -0.00262 -0.00273 2.09182 A4 2.01693 -0.00027 0.00000 -0.00439 -0.00446 2.01247 A5 2.09780 -0.00023 0.00000 -0.00271 -0.00278 2.09503 A6 2.09735 -0.00014 0.00000 -0.00297 -0.00321 2.09414 A7 2.16514 -0.00026 0.00000 -0.00771 -0.00798 2.15715 A8 2.04169 -0.00003 0.00000 0.00217 0.00226 2.04395 A9 2.04542 0.00000 0.00000 0.00206 0.00214 2.04756 A10 2.01984 -0.00027 0.00000 -0.00491 -0.00504 2.01480 A11 2.09665 -0.00030 0.00000 -0.00247 -0.00260 2.09404 A12 2.10212 -0.00021 0.00000 -0.00328 -0.00351 2.09861 A13 2.03996 -0.00004 0.00000 0.00163 0.00170 2.04166 A14 2.17533 -0.00022 0.00000 -0.00802 -0.00833 2.16700 A15 2.03290 -0.00006 0.00000 0.00233 0.00247 2.03538 A16 2.09314 -0.00027 0.00000 -0.00250 -0.00261 2.09053 A17 2.10687 -0.00017 0.00000 -0.00370 -0.00386 2.10301 A18 2.01138 -0.00025 0.00000 -0.00353 -0.00364 2.00774 D1 0.41849 0.00233 0.00000 0.03407 0.03400 0.45249 D2 -2.99585 0.00106 0.00000 0.01944 0.01946 -2.97639 D3 -3.13798 -0.00007 0.00000 0.00425 0.00417 -3.13381 D4 -0.26913 -0.00134 0.00000 -0.01038 -0.01036 -0.27949 D5 -3.13031 -0.00030 0.00000 -0.00484 -0.00479 -3.13510 D6 0.28457 0.00098 0.00000 0.00980 0.00976 0.29433 D7 -0.40229 -0.00214 0.00000 -0.03380 -0.03371 -0.43600 D8 3.01258 -0.00086 0.00000 -0.01915 -0.01916 2.99342 D9 -0.29126 -0.00146 0.00000 -0.01354 -0.01348 -0.30474 D10 -3.14095 -0.00015 0.00000 0.00250 0.00237 -3.13858 D11 -3.03849 0.00088 0.00000 0.01872 0.01883 -3.01965 D12 0.39500 0.00219 0.00000 0.03476 0.03468 0.42969 D13 -3.12906 -0.00027 0.00000 -0.00700 -0.00689 -3.13595 D14 -0.40428 -0.00224 0.00000 -0.03474 -0.03471 -0.43899 D15 0.30337 0.00103 0.00000 0.00907 0.00901 0.31238 D16 3.02815 -0.00094 0.00000 -0.01866 -0.01880 3.00935 Item Value Threshold Converged? Maximum Force 0.004957 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.061807 0.001800 NO RMS Displacement 0.019307 0.001200 NO Predicted change in Energy=-4.118109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090488 -0.197161 0.067907 2 6 0 0.165723 -0.152844 2.492851 3 1 0 0.713833 0.084209 3.384251 4 1 0 -0.985321 -0.200757 0.017334 5 1 0 0.590591 -0.004285 -0.864251 6 1 0 -0.905305 -0.167243 2.601317 7 6 0 0.729375 0.072371 1.256635 8 1 0 1.792083 0.216908 1.218863 9 1 0 -0.207912 -2.651926 -0.728149 10 6 0 0.367879 -2.458341 0.155390 11 1 0 1.437257 -2.510673 0.031790 12 6 0 -0.195935 -2.640775 1.397154 13 1 0 -1.266371 -2.692824 1.442681 14 6 0 0.461215 -2.415623 2.584430 15 1 0 -0.046564 -2.586360 3.516411 16 1 0 1.537308 -2.472467 2.633790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.426516 0.000000 3 H 3.386128 1.072945 0.000000 4 H 1.077004 2.730455 3.782124 0.000000 5 H 1.075277 3.387140 4.251210 1.816395 0.000000 6 H 2.722254 1.076603 1.815990 2.585439 3.778151 7 C 1.376190 1.377191 2.127705 2.133225 2.126804 8 H 2.095609 2.098763 2.422630 3.054847 2.414927 9 H 2.597811 4.093880 5.024727 2.677375 2.768779 10 C 2.279810 3.289362 4.124292 2.635696 2.666769 11 H 2.677206 3.637716 4.300668 3.347358 2.793156 12 C 2.796459 2.742471 3.493103 2.912168 3.561412 13 H 3.155852 3.099233 3.924641 2.884615 3.999811 14 C 3.375189 2.283828 2.636795 3.686202 4.210070 15 H 4.197528 2.648536 2.779859 4.337731 5.124771 16 H 3.722105 2.698474 2.788889 4.286044 4.384574 6 7 8 9 10 6 H 0.000000 7 C 2.130203 0.000000 8 H 3.055266 1.073157 0.000000 9 H 4.212523 3.498524 4.002630 0.000000 10 C 3.585065 2.783509 3.211898 1.072218 0.000000 11 H 4.193058 2.945074 2.995787 1.817702 1.077769 12 C 2.841052 2.870035 3.485736 2.125366 1.375917 13 H 2.802029 3.415247 4.227383 2.415473 2.093531 14 C 2.631136 2.832854 3.250569 3.387735 2.431208 15 H 2.725245 3.574566 4.064193 4.248131 3.388896 16 H 3.358790 3.004249 3.049535 3.792180 2.740480 11 12 13 14 15 11 H 0.000000 12 C 2.132712 0.000000 13 H 3.055060 1.072667 0.000000 14 C 2.734531 1.375560 2.089254 0.000000 15 H 3.788144 2.125211 2.408239 1.074979 0.000000 16 H 2.604203 2.135820 3.054163 1.078723 1.816767 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 1.303557 1.037651 0.226208 2 6 0 0.892353 -1.353736 0.238878 3 1 0 0.996591 -2.299829 -0.256352 4 1 0 1.228426 1.141431 1.295564 5 1 0 1.707046 1.891476 -0.287992 6 1 0 0.776822 -1.404231 1.308073 7 6 0 1.390007 -0.210753 -0.346429 8 1 0 1.618887 -0.253470 -1.394024 9 1 0 -0.970881 2.291194 0.290859 10 6 0 -0.905612 1.359540 -0.235842 11 1 0 -0.852658 1.437406 -1.309489 12 6 0 -1.362453 0.203147 0.353392 13 1 0 -1.502850 0.221397 1.416675 14 6 0 -1.317793 -1.036467 -0.241190 15 1 0 -1.700156 -1.893864 0.282498 16 1 0 -1.301577 -1.127804 -1.315917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4997886 3.6028486 2.3075678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7164636077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.607092325 A.U. after 12 cycles Convg = 0.7715D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003303504 -0.012841833 0.000549269 2 6 0.003872919 -0.010911245 0.001471302 3 1 0.000102794 0.000335708 0.000450526 4 1 0.002593614 -0.003065148 0.000669966 5 1 -0.000456427 -0.001263636 0.000796551 6 1 0.002406232 -0.002415414 0.000014061 7 6 0.002823302 0.003919551 0.001840089 8 1 0.002137380 0.003391318 0.000117780 9 1 -0.000127992 -0.001465319 -0.000734908 10 6 -0.002771985 0.012707593 -0.001183482 11 1 -0.002885240 0.003544245 0.000421328 12 6 -0.002336719 -0.005711520 -0.001292217 13 1 -0.003041383 -0.004918808 -0.000183518 14 6 -0.002522052 0.012802266 -0.001095208 15 1 0.000270345 0.001299949 -0.000706983 16 1 -0.003368292 0.004592294 -0.001134558 ------------------------------------------------------------------- Cartesian Forces: Max 0.012841833 RMS 0.004235561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004470404 RMS 0.001509686 Search for a saddle point. Step number 11 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.01579 0.00199 0.00281 0.00527 0.00691 Eigenvalues --- 0.00741 0.01049 0.01130 0.01346 0.01454 Eigenvalues --- 0.01499 0.01850 0.02046 0.02080 0.02135 Eigenvalues --- 0.03150 0.05336 0.08504 0.09051 0.09794 Eigenvalues --- 0.10920 0.11044 0.11337 0.11421 0.11590 Eigenvalues --- 0.13437 0.15332 0.15693 0.27617 0.31061 Eigenvalues --- 0.32465 0.34235 0.34371 0.35115 0.36441 Eigenvalues --- 0.37760 0.37959 0.38356 0.38683 0.40682 Eigenvalues --- 0.43282 0.485811000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00822 0.00218 -0.08370 0.12981 0.35942 R6 R7 R8 R9 R10 1 0.31072 0.08903 -0.00051 0.00360 0.00705 R11 R12 R13 R14 R15 1 0.08436 -0.05290 0.03109 -0.33731 -0.17603 R16 R17 R18 R19 R20 1 -0.31883 0.08740 -0.15220 0.29894 -0.02110 R21 R22 R23 R24 R25 1 0.18518 0.03082 -0.29444 -0.00134 -0.09318 R26 R27 R28 R29 R30 1 0.07967 -0.01724 0.01423 0.01394 -0.07200 R31 R32 R33 R34 R35 1 -0.00129 0.00439 0.01393 0.00713 -0.00101 R36 R37 R38 R39 R40 1 -0.00790 -0.08448 0.00077 0.08453 -0.00284 R41 A1 A2 A3 A4 1 0.01106 0.01378 0.04019 0.02637 -0.01006 A5 A6 A7 A8 A9 1 -0.02051 -0.04553 -0.00282 0.01848 -0.01277 A10 A11 A12 A13 A14 1 0.01178 0.02658 0.04497 0.01519 -0.00056 A15 A16 A17 A18 D1 1 -0.01768 -0.02171 -0.03134 -0.01470 -0.08197 D2 D3 D4 D5 D6 1 -0.07203 0.12735 0.13729 0.15347 0.13876 D7 D8 D9 D10 D11 1 -0.04447 -0.05918 0.16194 0.17647 -0.06393 D12 D13 D14 D15 D16 1 -0.04940 0.12089 -0.05672 0.13011 -0.04749 RFO step: Lambda0=2.615871149D-06 Lambda=-1.09546482D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.01913568 RMS(Int)= 0.00022326 Iteration 2 RMS(Cart)= 0.00017847 RMS(Int)= 0.00011759 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03524 -0.00017 0.00000 -0.00075 -0.00073 2.03451 R2 2.03198 -0.00004 0.00000 0.00070 0.00073 2.03271 R3 2.60062 0.00023 0.00000 0.00365 0.00364 2.60426 R4 4.90915 -0.00056 0.00000 -0.02776 -0.02771 4.88144 R5 4.30822 -0.00357 0.00000 -0.07962 -0.07962 4.22860 R6 5.05919 -0.00433 0.00000 -0.09786 -0.09802 4.96117 R7 5.28454 -0.00132 0.00000 -0.03410 -0.03401 5.25053 R8 5.96370 0.00085 0.00000 0.02201 0.02200 5.98570 R9 2.02757 0.00000 0.00000 0.00147 0.00154 2.02911 R10 2.03448 -0.00019 0.00000 -0.00072 -0.00068 2.03380 R11 2.60251 0.00018 0.00000 0.00322 0.00313 2.60565 R12 5.18252 -0.00001 0.00000 -0.01007 -0.00989 5.17263 R13 5.85670 0.00217 0.00000 0.04750 0.04740 5.90410 R14 4.31581 -0.00339 0.00000 -0.08196 -0.08195 4.23386 R15 5.00501 -0.00179 0.00000 -0.05350 -0.05357 4.95144 R16 5.09938 -0.00447 0.00000 -0.10506 -0.10520 4.99417 R17 6.60101 0.00135 0.00000 0.01545 0.01530 6.61630 R18 4.98282 -0.00108 0.00000 -0.04291 -0.04281 4.94001 R19 4.98074 -0.00374 0.00000 -0.08480 -0.08492 4.89583 R20 5.50320 -0.00181 0.00000 -0.04919 -0.04906 5.45414 R21 5.03946 -0.00203 0.00000 -0.05778 -0.05784 4.98162 R22 5.36881 -0.00064 0.00000 -0.02333 -0.02312 5.34569 R23 4.97213 -0.00393 0.00000 -0.08728 -0.08746 4.88466 R24 2.02797 0.00000 0.00000 0.00074 0.00081 2.02879 R25 6.61125 0.00164 0.00000 0.01657 0.01639 6.62765 R26 5.26007 -0.00045 0.00000 -0.02135 -0.02115 5.23892 R27 5.56538 -0.00155 0.00000 -0.05060 -0.05051 5.51487 R28 5.42358 0.00137 0.00000 0.01808 0.01822 5.44180 R29 6.45388 0.00311 0.00000 0.06818 0.06799 6.52187 R30 5.35332 -0.00158 0.00000 -0.04409 -0.04399 5.30933 R31 5.67721 -0.00273 0.00000 -0.07427 -0.07424 5.60297 R32 6.06961 0.00113 0.00000 0.01803 0.01807 6.08768 R33 6.58709 0.00265 0.00000 0.05188 0.05169 6.63877 R34 6.14268 0.00031 0.00000 -0.00018 -0.00012 6.14257 R35 2.02620 -0.00002 0.00000 0.00165 0.00175 2.02795 R36 2.03669 -0.00022 0.00000 -0.00079 -0.00074 2.03595 R37 2.60011 0.00034 0.00000 0.00350 0.00347 2.60357 R38 2.02705 -0.00015 0.00000 0.00046 0.00064 2.02769 R39 2.59943 -0.00018 0.00000 0.00337 0.00343 2.60286 R40 2.03142 -0.00002 0.00000 0.00074 0.00077 2.03219 R41 2.03849 -0.00026 0.00000 -0.00116 -0.00109 2.03740 A1 2.00917 -0.00029 0.00000 -0.00381 -0.00389 2.00528 A2 2.10011 -0.00024 0.00000 -0.00407 -0.00425 2.09586 A3 2.09182 -0.00022 0.00000 -0.00250 -0.00259 2.08922 A4 2.01247 -0.00026 0.00000 -0.00426 -0.00431 2.00816 A5 2.09503 -0.00019 0.00000 -0.00277 -0.00281 2.09221 A6 2.09414 -0.00013 0.00000 -0.00312 -0.00334 2.09080 A7 2.15715 -0.00031 0.00000 -0.00844 -0.00869 2.14846 A8 2.04395 0.00004 0.00000 0.00276 0.00285 2.04681 A9 2.04756 0.00004 0.00000 0.00247 0.00255 2.05012 A10 2.01480 -0.00027 0.00000 -0.00480 -0.00491 2.00990 A11 2.09404 -0.00025 0.00000 -0.00257 -0.00269 2.09135 A12 2.09861 -0.00019 0.00000 -0.00352 -0.00372 2.09489 A13 2.04166 0.00002 0.00000 0.00227 0.00235 2.04402 A14 2.16700 -0.00030 0.00000 -0.00906 -0.00934 2.15765 A15 2.03538 0.00003 0.00000 0.00311 0.00326 2.03864 A16 2.09053 -0.00021 0.00000 -0.00237 -0.00247 2.08805 A17 2.10301 -0.00019 0.00000 -0.00407 -0.00422 2.09879 A18 2.00774 -0.00023 0.00000 -0.00336 -0.00346 2.00428 D1 0.45249 0.00192 0.00000 0.03223 0.03214 0.48463 D2 -2.97639 0.00096 0.00000 0.01966 0.01967 -2.95672 D3 -3.13381 -0.00006 0.00000 0.00466 0.00458 -3.12922 D4 -0.27949 -0.00102 0.00000 -0.00791 -0.00789 -0.28738 D5 -3.13510 -0.00023 0.00000 -0.00570 -0.00565 -3.14075 D6 0.29433 0.00073 0.00000 0.00685 0.00680 0.30113 D7 -0.43600 -0.00179 0.00000 -0.03282 -0.03272 -0.46872 D8 2.99342 -0.00083 0.00000 -0.02026 -0.02027 2.97315 D9 -0.30474 -0.00110 0.00000 -0.00979 -0.00972 -0.31446 D10 -3.13858 -0.00013 0.00000 0.00359 0.00345 -3.13513 D11 -3.01965 0.00088 0.00000 0.02050 0.02062 -2.99904 D12 0.42969 0.00185 0.00000 0.03388 0.03379 0.46348 D13 -3.13595 -0.00020 0.00000 -0.00751 -0.00739 3.13985 D14 -0.43899 -0.00187 0.00000 -0.03350 -0.03346 -0.47245 D15 0.31238 0.00077 0.00000 0.00595 0.00589 0.31827 D16 3.00935 -0.00090 0.00000 -0.02004 -0.02019 2.98916 Item Value Threshold Converged? Maximum Force 0.004470 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.061687 0.001800 NO RMS Displacement 0.019168 0.001200 NO Predicted change in Energy=-3.654204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101071 -0.219005 0.073777 2 6 0 0.178288 -0.169118 2.496024 3 1 0 0.722268 0.078816 3.387977 4 1 0 -0.974500 -0.221647 0.026419 5 1 0 0.594951 -0.018585 -0.860551 6 1 0 -0.892466 -0.181840 2.603830 7 6 0 0.739607 0.071913 1.259881 8 1 0 1.800185 0.233892 1.220789 9 1 0 -0.211360 -2.653028 -0.732806 10 6 0 0.356754 -2.440634 0.152507 11 1 0 1.426446 -2.484842 0.031878 12 6 0 -0.206171 -2.644745 1.393335 13 1 0 -1.275273 -2.724409 1.438202 14 6 0 0.448132 -2.391732 2.578673 15 1 0 -0.053748 -2.573003 3.512329 16 1 0 1.524158 -2.439824 2.626141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.423991 0.000000 3 H 3.385041 1.073761 0.000000 4 H 1.076617 2.725918 3.777482 0.000000 5 H 1.075664 3.385685 4.251550 1.814146 0.000000 6 H 2.718393 1.076243 1.813889 2.579023 3.773724 7 C 1.378116 1.378849 2.128177 2.132081 2.127286 8 H 2.099462 2.102187 2.425419 3.054982 2.418328 9 H 2.583149 4.092307 5.031449 2.659026 2.758032 10 C 2.237679 3.268595 4.116976 2.590761 2.636160 11 H 2.625337 3.604511 4.281543 3.299489 2.751406 12 C 2.778461 2.737237 3.501197 2.886208 3.552254 13 H 3.167495 3.124315 3.955990 2.889189 4.012914 14 C 3.334021 2.240460 2.614140 3.639664 4.181105 15 H 4.170002 2.620188 2.765829 4.304443 5.105677 16 H 3.670391 2.642802 2.750812 4.233457 4.345439 6 7 8 9 10 6 H 0.000000 7 C 2.129378 0.000000 8 H 3.055487 1.073588 0.000000 9 H 4.207590 3.507199 4.024569 0.000000 10 C 3.559731 2.772318 3.221461 1.073146 0.000000 11 H 4.158859 2.918345 2.990770 1.815334 1.077380 12 C 2.828817 2.879677 3.513088 2.126163 1.377752 13 H 2.823099 3.451226 4.272851 2.418735 2.096915 14 C 2.584852 2.809576 3.250507 3.386606 2.428379 15 H 2.691929 3.563498 4.070244 4.248813 3.387395 16 H 3.307425 2.964964 3.033144 3.786819 2.735269 11 12 13 14 15 11 H 0.000000 12 C 2.131800 0.000000 13 H 3.055229 1.073005 0.000000 14 C 2.729823 1.377373 2.093197 0.000000 15 H 3.783159 2.125681 2.411856 1.075387 0.000000 16 H 2.596493 2.134442 3.054341 1.078145 1.814622 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 1.251624 1.067961 0.232676 2 6 0 0.906993 -1.331384 0.242784 3 1 0 1.053563 -2.277612 -0.243153 4 1 0 1.156537 1.168597 1.300353 5 1 0 1.649069 1.931941 -0.269947 6 1 0 0.776783 -1.382296 1.309907 7 6 0 1.400543 -0.179836 -0.333037 8 1 0 1.664973 -0.220232 -1.372765 9 1 0 -1.033760 2.271335 0.272253 10 6 0 -0.918733 1.336187 -0.241468 11 1 0 -0.842394 1.408979 -1.313671 12 6 0 -1.376960 0.174142 0.339806 13 1 0 -1.562325 0.195986 1.396453 14 6 0 -1.263659 -1.067567 -0.245408 15 1 0 -1.642940 -1.933577 0.267067 16 1 0 -1.218357 -1.160146 -1.318615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5124734 3.6628499 2.3305654 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4113947418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.610702220 A.U. after 12 cycles Convg = 0.7840D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002641090 -0.011150441 0.000216407 2 6 0.003077414 -0.009727720 0.001475245 3 1 0.000027322 -0.000104004 0.000236395 4 1 0.002285075 -0.002756050 0.000578178 5 1 -0.000426504 -0.001359164 0.000792639 6 1 0.002104422 -0.002091720 0.000007711 7 6 0.002608501 0.002228133 0.001394534 8 1 0.001765348 0.002919701 0.000118088 9 1 -0.000032902 -0.000784566 -0.000459012 10 6 -0.002113851 0.011215384 -0.001106984 11 1 -0.002608973 0.003174144 0.000422034 12 6 -0.002082933 -0.003859980 -0.001069315 13 1 -0.002632143 -0.004477966 -0.000153609 14 6 -0.001883776 0.011299479 -0.000722300 15 1 0.000281337 0.001371974 -0.000706295 16 1 -0.003009426 0.004102798 -0.001023717 ------------------------------------------------------------------- Cartesian Forces: Max 0.011299479 RMS 0.003667359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003889924 RMS 0.001314555 Search for a saddle point. Step number 12 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.01576 0.00218 0.00310 0.00562 0.00690 Eigenvalues --- 0.00760 0.01048 0.01137 0.01346 0.01457 Eigenvalues --- 0.01497 0.01846 0.02040 0.02075 0.02134 Eigenvalues --- 0.03148 0.05171 0.08358 0.08929 0.09587 Eigenvalues --- 0.10866 0.10941 0.11250 0.11344 0.11480 Eigenvalues --- 0.13375 0.15177 0.15644 0.27581 0.30936 Eigenvalues --- 0.32303 0.34166 0.34297 0.34994 0.36269 Eigenvalues --- 0.37682 0.37863 0.38298 0.38615 0.40586 Eigenvalues --- 0.43229 0.483571000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00830 0.00238 -0.08394 0.12899 0.35961 R6 R7 R8 R9 R10 1 0.31131 0.08920 0.00049 0.00394 0.00721 R11 R12 R13 R14 R15 1 0.08445 -0.05240 0.02999 -0.33725 -0.17548 R16 R17 R18 R19 R20 1 -0.31935 0.08608 -0.15082 0.29975 -0.02145 R21 R22 R23 R24 R25 1 0.18471 0.03160 -0.29514 -0.00132 -0.09176 R26 R27 R28 R29 R30 1 0.07908 -0.01730 0.01406 0.01349 -0.07225 R31 R32 R33 R34 R35 1 -0.00062 0.00461 0.01376 0.00669 -0.00155 R36 R37 R38 R39 R40 1 -0.00793 -0.08478 0.00084 0.08499 -0.00299 R41 A1 A2 A3 A4 1 0.01124 0.01530 0.04235 0.02788 -0.01143 A5 A6 A7 A8 A9 1 -0.02197 -0.04755 -0.00273 0.01820 -0.01240 A10 A11 A12 A13 A14 1 0.01389 0.02836 0.04738 0.01428 -0.00063 A15 A16 A17 A18 D1 1 -0.01687 -0.02312 -0.03293 -0.01585 -0.08172 D2 D3 D4 D5 D6 1 -0.07176 0.12664 0.13660 0.15289 0.13801 D7 D8 D9 D10 D11 1 -0.04421 -0.05908 0.16174 0.17632 -0.06364 D12 D13 D14 D15 D16 1 -0.04906 0.12027 -0.05663 0.12955 -0.04734 RFO step: Lambda0=1.273371994D-06 Lambda=-9.00213024D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.01894512 RMS(Int)= 0.00021559 Iteration 2 RMS(Cart)= 0.00017454 RMS(Int)= 0.00011339 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03451 -0.00019 0.00000 -0.00089 -0.00087 2.03364 R2 2.03271 -0.00006 0.00000 0.00053 0.00056 2.03328 R3 2.60426 0.00041 0.00000 0.00395 0.00393 2.60819 R4 4.88144 -0.00073 0.00000 -0.03427 -0.03422 4.84722 R5 4.22860 -0.00317 0.00000 -0.08120 -0.08121 4.14739 R6 4.96117 -0.00376 0.00000 -0.09735 -0.09750 4.86367 R7 5.25053 -0.00118 0.00000 -0.03554 -0.03545 5.21508 R8 5.98570 0.00077 0.00000 0.02103 0.02100 6.00669 R9 2.02911 0.00001 0.00000 0.00138 0.00143 2.03055 R10 2.03380 -0.00021 0.00000 -0.00082 -0.00078 2.03302 R11 2.60565 0.00042 0.00000 0.00348 0.00339 2.60904 R12 5.17263 -0.00011 0.00000 -0.01353 -0.01336 5.15927 R13 5.90410 0.00184 0.00000 0.04409 0.04397 5.94807 R14 4.23386 -0.00304 0.00000 -0.08301 -0.08301 4.15085 R15 4.95144 -0.00177 0.00000 -0.05687 -0.05694 4.89450 R16 4.99417 -0.00389 0.00000 -0.10440 -0.10453 4.88964 R17 6.61630 0.00102 0.00000 0.00833 0.00819 6.62450 R18 4.94001 -0.00118 0.00000 -0.04880 -0.04870 4.89131 R19 4.89583 -0.00324 0.00000 -0.08360 -0.08371 4.81212 R20 5.45414 -0.00160 0.00000 -0.04812 -0.04796 5.40618 R21 4.98162 -0.00197 0.00000 -0.06212 -0.06218 4.91944 R22 5.34569 -0.00058 0.00000 -0.02274 -0.02253 5.32316 R23 4.88466 -0.00336 0.00000 -0.08427 -0.08445 4.80021 R24 2.02879 0.00005 0.00000 0.00090 0.00096 2.02975 R25 6.62765 0.00121 0.00000 0.00836 0.00820 6.63585 R26 5.23892 -0.00052 0.00000 -0.02597 -0.02577 5.21315 R27 5.51487 -0.00147 0.00000 -0.05340 -0.05333 5.46155 R28 5.44180 0.00101 0.00000 0.01308 0.01323 5.45503 R29 6.52187 0.00267 0.00000 0.06412 0.06394 6.58581 R30 5.30933 -0.00144 0.00000 -0.04662 -0.04652 5.26281 R31 5.60297 -0.00247 0.00000 -0.07604 -0.07601 5.52696 R32 6.08768 0.00089 0.00000 0.01176 0.01179 6.09947 R33 6.63877 0.00221 0.00000 0.04535 0.04518 6.68395 R34 6.14257 0.00021 0.00000 -0.00477 -0.00471 6.13786 R35 2.02795 -0.00001 0.00000 0.00160 0.00169 2.02964 R36 2.03595 -0.00028 0.00000 -0.00100 -0.00094 2.03501 R37 2.60357 0.00046 0.00000 0.00385 0.00381 2.60739 R38 2.02769 -0.00010 0.00000 0.00069 0.00090 2.02858 R39 2.60286 0.00008 0.00000 0.00378 0.00384 2.60670 R40 2.03219 -0.00003 0.00000 0.00059 0.00063 2.03281 R41 2.03740 -0.00030 0.00000 -0.00136 -0.00130 2.03610 A1 2.00528 -0.00025 0.00000 -0.00366 -0.00371 2.00157 A2 2.09586 -0.00021 0.00000 -0.00426 -0.00443 2.09143 A3 2.08922 -0.00018 0.00000 -0.00239 -0.00247 2.08675 A4 2.00816 -0.00024 0.00000 -0.00414 -0.00418 2.00398 A5 2.09221 -0.00016 0.00000 -0.00280 -0.00283 2.08938 A6 2.09080 -0.00011 0.00000 -0.00320 -0.00341 2.08739 A7 2.14846 -0.00033 0.00000 -0.00900 -0.00922 2.13924 A8 2.04681 0.00009 0.00000 0.00324 0.00333 2.05013 A9 2.05012 0.00006 0.00000 0.00278 0.00286 2.05298 A10 2.00990 -0.00025 0.00000 -0.00465 -0.00475 2.00515 A11 2.09135 -0.00021 0.00000 -0.00267 -0.00278 2.08857 A12 2.09489 -0.00018 0.00000 -0.00372 -0.00391 2.09098 A13 2.04402 0.00006 0.00000 0.00290 0.00299 2.04701 A14 2.15765 -0.00034 0.00000 -0.00998 -0.01025 2.14741 A15 2.03864 0.00010 0.00000 0.00386 0.00402 2.04266 A16 2.08805 -0.00016 0.00000 -0.00221 -0.00231 2.08574 A17 2.09879 -0.00020 0.00000 -0.00438 -0.00452 2.09426 A18 2.00428 -0.00020 0.00000 -0.00324 -0.00332 2.00096 D1 0.48463 0.00153 0.00000 0.03061 0.03051 0.51514 D2 -2.95672 0.00084 0.00000 0.01968 0.01967 -2.93705 D3 -3.12922 -0.00006 0.00000 0.00503 0.00496 -3.12427 D4 -0.28738 -0.00075 0.00000 -0.00590 -0.00588 -0.29326 D5 -3.14075 -0.00017 0.00000 -0.00667 -0.00663 3.13581 D6 0.30113 0.00052 0.00000 0.00422 0.00416 0.30528 D7 -0.46872 -0.00146 0.00000 -0.03207 -0.03197 -0.50070 D8 2.97315 -0.00077 0.00000 -0.02119 -0.02119 2.95196 D9 -0.31446 -0.00079 0.00000 -0.00605 -0.00597 -0.32043 D10 -3.13513 -0.00013 0.00000 0.00479 0.00466 -3.13047 D11 -2.99904 0.00085 0.00000 0.02245 0.02259 -2.97645 D12 0.46348 0.00152 0.00000 0.03329 0.03321 0.49669 D13 3.13985 -0.00012 0.00000 -0.00791 -0.00778 3.13207 D14 -0.47245 -0.00152 0.00000 -0.03238 -0.03234 -0.50479 D15 0.31827 0.00054 0.00000 0.00305 0.00299 0.32126 D16 2.98916 -0.00085 0.00000 -0.02142 -0.02157 2.96759 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001315 0.000300 NO Maximum Displacement 0.061357 0.001800 NO RMS Displacement 0.018984 0.001200 NO Predicted change in Energy=-3.119154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111020 -0.241020 0.079369 2 6 0 0.189836 -0.185985 2.498763 3 1 0 0.730163 0.070378 3.391466 4 1 0 -0.964231 -0.241506 0.035283 5 1 0 0.598994 -0.034809 -0.857143 6 1 0 -0.880620 -0.195132 2.605740 7 6 0 0.749486 0.069905 1.262848 8 1 0 1.807886 0.248399 1.222669 9 1 0 -0.214262 -2.650771 -0.737159 10 6 0 0.346090 -2.421954 0.150092 11 1 0 1.415899 -2.458958 0.032571 12 6 0 -0.215851 -2.647611 1.389876 13 1 0 -1.282928 -2.755976 1.434153 14 6 0 0.435556 -2.367466 2.573068 15 1 0 -0.060023 -2.557930 3.508640 16 1 0 1.511329 -2.407355 2.618167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.421303 0.000000 3 H 3.383828 1.074520 0.000000 4 H 1.076154 2.720972 3.772559 0.000000 5 H 1.075963 3.384135 4.251934 1.811855 0.000000 6 H 2.714407 1.075828 1.811762 2.572235 3.769154 7 C 1.380194 1.380642 2.128705 2.130896 2.127904 8 H 2.103811 2.105989 2.428345 3.055245 2.422240 9 H 2.565039 4.087744 5.034096 2.638878 2.742086 10 C 2.194706 3.246572 4.106791 2.546463 2.603257 11 H 2.573742 3.570958 4.260275 3.253017 2.708399 12 C 2.759701 2.730167 3.505533 2.860827 3.541158 13 H 3.178606 3.147584 3.983953 2.894990 4.024478 14 C 3.293270 2.196533 2.588368 3.594365 4.151427 15 H 4.142128 2.590058 2.747021 4.271723 5.085322 16 H 3.619305 2.587486 2.710603 4.182175 4.305707 6 7 8 9 10 6 H 0.000000 7 C 2.128580 0.000000 8 H 3.055760 1.074097 0.000000 9 H 4.201091 3.511540 4.041681 0.000000 10 C 3.534652 2.758680 3.227701 1.074041 0.000000 11 H 4.125544 2.890127 2.983248 1.812926 1.076881 12 C 2.816895 2.886677 3.536996 2.127038 1.379769 13 H 2.844713 3.485062 4.315568 2.422336 2.100972 14 C 2.540161 2.784960 3.248017 3.385280 2.425239 15 H 2.659214 3.550267 4.073110 4.249613 3.385743 16 H 3.258144 2.924741 3.014695 3.780889 2.729357 11 12 13 14 15 11 H 0.000000 12 C 2.130839 0.000000 13 H 3.055539 1.073478 0.000000 14 C 2.724622 1.379404 2.097916 0.000000 15 H 3.777724 2.126378 2.416239 1.075719 0.000000 16 H 2.587871 2.132973 3.054717 1.077456 1.812391 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 1.197189 1.098553 0.238705 2 6 0 0.922876 -1.307149 0.246324 3 1 0 1.110579 -2.251414 -0.230880 4 1 0 1.083744 1.194440 1.304558 5 1 0 1.584687 1.973950 -0.252438 6 1 0 0.780385 -1.359835 1.311371 7 6 0 1.408927 -0.145606 -0.320019 8 1 0 1.707414 -0.181258 -1.351193 9 1 0 -1.096294 2.247079 0.254293 10 6 0 -0.932720 1.310949 -0.246175 11 1 0 -0.834245 1.380318 -1.316298 12 6 0 -1.389814 0.141614 0.326089 13 1 0 -1.620825 0.164184 1.374173 14 6 0 -1.206890 -1.098741 -0.249073 15 1 0 -1.579603 -1.974961 0.251421 16 1 0 -1.133259 -1.190218 -1.320112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5274888 3.7269983 2.3552123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1681554100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.613774455 A.U. after 12 cycles Convg = 0.7351D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001980324 -0.009316980 -0.000051900 2 6 0.002284334 -0.008322554 0.001389995 3 1 -0.000047662 -0.000423914 0.000047180 4 1 0.001902430 -0.002311248 0.000455712 5 1 -0.000390585 -0.001325839 0.000747877 6 1 0.001742699 -0.001680069 0.000021381 7 6 0.002266731 0.000920250 0.000968687 8 1 0.001347531 0.002321123 0.000110268 9 1 0.000053761 -0.000225651 -0.000207798 10 6 -0.001457829 0.009513156 -0.000987096 11 1 -0.002246380 0.002655948 0.000385945 12 6 -0.001768469 -0.002298514 -0.000811454 13 1 -0.002117254 -0.003837964 -0.000123065 14 6 -0.001271947 0.009564329 -0.000412432 15 1 0.000280948 0.001327400 -0.000669161 16 1 -0.002558633 0.003440526 -0.000864139 ------------------------------------------------------------------- Cartesian Forces: Max 0.009564329 RMS 0.003054689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003207612 RMS 0.001094481 Search for a saddle point. Step number 13 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.01574 0.00228 0.00339 0.00600 0.00690 Eigenvalues --- 0.00789 0.01047 0.01145 0.01344 0.01461 Eigenvalues --- 0.01496 0.01841 0.02033 0.02069 0.02133 Eigenvalues --- 0.03147 0.05012 0.08205 0.08807 0.09397 Eigenvalues --- 0.10803 0.10837 0.11174 0.11276 0.11381 Eigenvalues --- 0.13316 0.15030 0.15599 0.27545 0.30799 Eigenvalues --- 0.32127 0.34083 0.34240 0.34874 0.36094 Eigenvalues --- 0.37601 0.37765 0.38246 0.38548 0.40490 Eigenvalues --- 0.43181 0.481511000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00837 0.00258 -0.08410 0.12837 0.35987 R6 R7 R8 R9 R10 1 0.31198 0.08934 0.00159 0.00422 0.00737 R11 R12 R13 R14 R15 1 0.08444 -0.05190 0.02873 -0.33706 -0.17497 R16 R17 R18 R19 R20 1 -0.31969 0.08487 -0.14934 0.30065 -0.02182 R21 R22 R23 R24 R25 1 0.18431 0.03243 -0.29576 -0.00128 -0.09039 R26 R27 R28 R29 R30 1 0.07854 -0.01734 0.01390 0.01302 -0.07236 R31 R32 R33 R34 R35 1 0.00016 0.00481 0.01356 0.00631 -0.00208 R36 R37 R38 R39 R40 1 -0.00793 -0.08506 0.00088 0.08541 -0.00311 R41 A1 A2 A3 A4 1 0.01139 0.01668 0.04442 0.02926 -0.01268 A5 A6 A7 A8 A9 1 -0.02332 -0.04947 -0.00265 0.01795 -0.01207 A10 A11 A12 A13 A14 1 0.01591 0.03003 0.04971 0.01329 -0.00068 A15 A16 A17 A18 D1 1 -0.01598 -0.02442 -0.03450 -0.01696 -0.08146 D2 D3 D4 D5 D6 1 -0.07147 0.12592 0.13591 0.15227 0.13723 D7 D8 D9 D10 D11 1 -0.04388 -0.05892 0.16160 0.17619 -0.06330 D12 D13 D14 D15 D16 1 -0.04872 0.11972 -0.05648 0.12911 -0.04709 RFO step: Lambda0=6.743799136D-07 Lambda=-6.85252768D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.01868307 RMS(Int)= 0.00020672 Iteration 2 RMS(Cart)= 0.00017010 RMS(Int)= 0.00010847 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03364 -0.00018 0.00000 -0.00099 -0.00098 2.03266 R2 2.03328 -0.00008 0.00000 0.00034 0.00037 2.03364 R3 2.60819 0.00052 0.00000 0.00412 0.00409 2.61228 R4 4.84722 -0.00083 0.00000 -0.04140 -0.04135 4.80587 R5 4.14739 -0.00270 0.00000 -0.08271 -0.08274 4.06465 R6 4.86367 -0.00308 0.00000 -0.09569 -0.09583 4.76784 R7 5.21508 -0.00101 0.00000 -0.03716 -0.03707 5.17801 R8 6.00669 0.00064 0.00000 0.01891 0.01885 6.02555 R9 2.03055 0.00000 0.00000 0.00120 0.00124 2.03178 R10 2.03302 -0.00021 0.00000 -0.00088 -0.00085 2.03217 R11 2.60904 0.00058 0.00000 0.00372 0.00363 2.61266 R12 5.15927 -0.00020 0.00000 -0.01773 -0.01757 5.14170 R13 5.94807 0.00146 0.00000 0.03925 0.03911 5.98718 R14 4.15085 -0.00261 0.00000 -0.08446 -0.08447 4.06637 R15 4.89450 -0.00165 0.00000 -0.06046 -0.06053 4.83397 R16 4.88964 -0.00321 0.00000 -0.10320 -0.10332 4.78632 R17 6.62450 0.00070 0.00000 0.00042 0.00030 6.62480 R18 4.89131 -0.00119 0.00000 -0.05539 -0.05529 4.83602 R19 4.81212 -0.00265 0.00000 -0.08133 -0.08144 4.73068 R20 5.40618 -0.00132 0.00000 -0.04620 -0.04603 5.36015 R21 4.91944 -0.00180 0.00000 -0.06639 -0.06644 4.85301 R22 5.32316 -0.00048 0.00000 -0.02173 -0.02152 5.30164 R23 4.80021 -0.00271 0.00000 -0.08066 -0.08083 4.71938 R24 2.02975 0.00008 0.00000 0.00099 0.00104 2.03079 R25 6.63585 0.00082 0.00000 -0.00086 -0.00099 6.63486 R26 5.21315 -0.00055 0.00000 -0.03129 -0.03111 5.18204 R27 5.46155 -0.00130 0.00000 -0.05588 -0.05582 5.40573 R28 5.45503 0.00068 0.00000 0.00721 0.00736 5.46238 R29 6.58581 0.00215 0.00000 0.05847 0.05830 6.64411 R30 5.26281 -0.00125 0.00000 -0.04946 -0.04936 5.21345 R31 5.52696 -0.00210 0.00000 -0.07712 -0.07710 5.44986 R32 6.09947 0.00063 0.00000 0.00350 0.00354 6.10301 R33 6.68395 0.00173 0.00000 0.03684 0.03669 6.72064 R34 6.13786 0.00010 0.00000 -0.01087 -0.01080 6.12706 R35 2.02964 0.00000 0.00000 0.00145 0.00152 2.03117 R36 2.03501 -0.00032 0.00000 -0.00118 -0.00113 2.03388 R37 2.60739 0.00053 0.00000 0.00411 0.00408 2.61146 R38 2.02858 -0.00006 0.00000 0.00093 0.00115 2.02973 R39 2.60670 0.00026 0.00000 0.00418 0.00424 2.61093 R40 2.03281 -0.00005 0.00000 0.00041 0.00044 2.03326 R41 2.03610 -0.00032 0.00000 -0.00153 -0.00148 2.03462 A1 2.00157 -0.00021 0.00000 -0.00353 -0.00357 1.99800 A2 2.09143 -0.00017 0.00000 -0.00432 -0.00448 2.08696 A3 2.08675 -0.00014 0.00000 -0.00229 -0.00235 2.08441 A4 2.00398 -0.00022 0.00000 -0.00405 -0.00408 1.99990 A5 2.08938 -0.00012 0.00000 -0.00286 -0.00287 2.08650 A6 2.08739 -0.00008 0.00000 -0.00325 -0.00344 2.08395 A7 2.13924 -0.00031 0.00000 -0.00934 -0.00954 2.12970 A8 2.05013 0.00011 0.00000 0.00355 0.00363 2.05377 A9 2.05298 0.00007 0.00000 0.00294 0.00302 2.05600 A10 2.00515 -0.00022 0.00000 -0.00448 -0.00457 2.00058 A11 2.08857 -0.00016 0.00000 -0.00274 -0.00283 2.08574 A12 2.09098 -0.00016 0.00000 -0.00387 -0.00404 2.08694 A13 2.04701 0.00009 0.00000 0.00349 0.00359 2.05059 A14 2.14741 -0.00034 0.00000 -0.01075 -0.01100 2.13641 A15 2.04266 0.00014 0.00000 0.00453 0.00469 2.04734 A16 2.08574 -0.00011 0.00000 -0.00209 -0.00219 2.08356 A17 2.09426 -0.00019 0.00000 -0.00466 -0.00479 2.08947 A18 2.00096 -0.00018 0.00000 -0.00318 -0.00326 1.99770 D1 0.51514 0.00117 0.00000 0.02916 0.02905 0.54419 D2 -2.93705 0.00070 0.00000 0.01926 0.01924 -2.91781 D3 -3.12427 -0.00006 0.00000 0.00543 0.00537 -3.11890 D4 -0.29326 -0.00053 0.00000 -0.00446 -0.00445 -0.29771 D5 3.13581 -0.00012 0.00000 -0.00762 -0.00759 3.12822 D6 0.30528 0.00034 0.00000 0.00219 0.00213 0.30741 D7 -0.50070 -0.00115 0.00000 -0.03162 -0.03152 -0.53222 D8 2.95196 -0.00069 0.00000 -0.02181 -0.02180 2.93016 D9 -0.32043 -0.00052 0.00000 -0.00232 -0.00223 -0.32266 D10 -3.13047 -0.00013 0.00000 0.00618 0.00606 -3.12442 D11 -2.97645 0.00080 0.00000 0.02447 0.02461 -2.95184 D12 0.49669 0.00119 0.00000 0.03297 0.03289 0.52958 D13 3.13207 -0.00004 0.00000 -0.00814 -0.00801 3.12406 D14 -0.50479 -0.00117 0.00000 -0.03147 -0.03141 -0.53620 D15 0.32126 0.00035 0.00000 0.00052 0.00045 0.32171 D16 2.96759 -0.00077 0.00000 -0.02281 -0.02296 2.94463 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.060639 0.001800 NO RMS Displacement 0.018727 0.001200 NO Predicted change in Energy=-2.509022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120002 -0.263136 0.084569 2 6 0 0.200150 -0.203586 2.501027 3 1 0 0.737568 0.058700 3.394552 4 1 0 -0.954850 -0.260000 0.043640 5 1 0 0.602561 -0.052834 -0.854061 6 1 0 -0.869963 -0.206870 2.607250 7 6 0 0.758747 0.066189 1.265444 8 1 0 1.815059 0.259551 1.224387 9 1 0 -0.216534 -2.644872 -0.741096 10 6 0 0.336200 -2.402218 0.148231 11 1 0 1.405939 -2.433269 0.033848 12 6 0 -0.224726 -2.649219 1.386809 13 1 0 -1.289036 -2.787051 1.430497 14 6 0 0.423660 -2.342737 2.567745 15 1 0 -0.065438 -2.541175 3.505338 16 1 0 1.499004 -2.375266 2.610226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.418520 0.000000 3 H 3.382448 1.075174 0.000000 4 H 1.075635 2.715872 3.767553 0.000000 5 H 1.076158 3.382495 4.252220 1.809506 0.000000 6 H 2.710556 1.075377 1.809566 2.565565 3.764668 7 C 1.382358 1.382561 2.129227 2.129699 2.128581 8 H 2.108461 2.110033 2.431243 3.055567 2.426454 9 H 2.543157 4.079812 5.032216 2.616971 2.720724 10 C 2.150922 3.223064 4.093386 2.503367 2.568101 11 H 2.523031 3.537285 4.236857 3.208818 2.664633 12 C 2.740084 2.720868 3.505691 2.836468 3.528047 13 H 3.188582 3.168280 4.007859 2.901903 4.034016 14 C 3.253169 2.151831 2.559111 3.550942 4.121215 15 H 4.114063 2.558027 2.723315 4.240067 5.063835 16 H 3.569550 2.532813 2.668173 4.133172 4.265980 6 7 8 9 10 6 H 0.000000 7 C 2.127839 0.000000 8 H 3.056011 1.074649 0.000000 9 H 4.193119 3.511015 4.052921 0.000000 10 C 3.510150 2.742215 3.229574 1.074848 0.000000 11 H 4.093773 2.860590 2.972548 1.810450 1.076284 12 C 2.805508 2.890569 3.556410 2.127925 1.381927 13 H 2.866653 3.515912 4.354271 2.426169 2.105635 14 C 2.497389 2.758840 3.242300 3.383720 2.421824 15 H 2.627319 3.534793 4.072233 4.250387 3.383902 16 H 3.211535 2.883943 2.993778 3.774535 2.722913 11 12 13 14 15 11 H 0.000000 12 C 2.129837 0.000000 13 H 3.055926 1.074087 0.000000 14 C 2.719136 1.381646 2.103348 0.000000 15 H 3.771981 2.127255 2.421283 1.075954 0.000000 16 H 2.578711 2.131441 3.055240 1.076674 1.810036 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 1.140758 1.128744 0.244319 2 6 0 0.939146 -1.281352 0.249484 3 1 0 1.166186 -2.221587 -0.219994 4 1 0 1.011241 1.218563 1.308344 5 1 0 1.514679 2.016299 -0.235832 6 1 0 0.787434 -1.337218 1.312639 7 6 0 1.414627 -0.108719 -0.307582 8 1 0 1.744601 -0.137253 -1.329920 9 1 0 -1.156922 2.218822 0.237321 10 6 0 -0.946803 1.284149 -0.250055 11 1 0 -0.828062 1.351806 -1.317627 12 6 0 -1.400474 0.106215 0.312420 13 1 0 -1.677038 0.126570 1.350091 14 6 0 -1.147892 -1.129312 -0.252045 15 1 0 -1.510840 -2.016804 0.236117 16 1 0 -1.047453 -1.217554 -1.320386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5443482 3.7962921 2.3818628 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9953639532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616234640 A.U. after 12 cycles Convg = 0.6808D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340127 -0.007283754 -0.000248797 2 6 0.001503094 -0.006686648 0.001237584 3 1 -0.000115169 -0.000588506 -0.000096045 4 1 0.001453354 -0.001755449 0.000311366 5 1 -0.000345581 -0.001156629 0.000654577 6 1 0.001326970 -0.001199835 0.000050761 7 6 0.001823665 0.000056359 0.000560923 8 1 0.000916500 0.001638882 0.000093906 9 1 0.000127313 0.000168378 -0.000004564 10 6 -0.000844416 0.007536731 -0.000834673 11 1 -0.001795588 0.002005645 0.000310514 12 6 -0.001427906 -0.001073424 -0.000552876 13 1 -0.001518204 -0.003007395 -0.000092765 14 6 -0.000696870 0.007582473 -0.000149792 15 1 0.000267327 0.001156908 -0.000583142 16 1 -0.002014614 0.002606264 -0.000656975 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582473 RMS 0.002384101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002422746 RMS 0.000848592 Search for a saddle point. Step number 14 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.01572 0.00236 0.00366 0.00632 0.00689 Eigenvalues --- 0.00833 0.01046 0.01155 0.01343 0.01466 Eigenvalues --- 0.01495 0.01837 0.02025 0.02063 0.02129 Eigenvalues --- 0.03148 0.04861 0.08050 0.08685 0.09228 Eigenvalues --- 0.10712 0.10758 0.11107 0.11216 0.11295 Eigenvalues --- 0.13262 0.14892 0.15560 0.27508 0.30652 Eigenvalues --- 0.31940 0.33994 0.34194 0.34757 0.35922 Eigenvalues --- 0.37518 0.37666 0.38202 0.38484 0.40395 Eigenvalues --- 0.43136 0.479671000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00843 0.00280 -0.08418 0.12777 0.35990 R6 R7 R8 R9 R10 1 0.31229 0.08929 0.00288 0.00444 0.00751 R11 R12 R13 R14 R15 1 0.08433 -0.05149 0.02748 -0.33714 -0.17474 R16 R17 R18 R19 R20 1 -0.32030 0.08377 -0.14800 0.30129 -0.02239 R21 R22 R23 R24 R25 1 0.18368 0.03318 -0.29665 -0.00124 -0.08910 R26 R27 R28 R29 R30 1 0.07795 -0.01762 0.01377 0.01278 -0.07257 R31 R32 R33 R34 R35 1 0.00067 0.00496 0.01348 0.00596 -0.00257 R36 R37 R38 R39 R40 1 -0.00789 -0.08531 0.00091 0.08583 -0.00320 R41 A1 A2 A3 A4 1 0.01150 0.01793 0.04639 0.03051 -0.01384 A5 A6 A7 A8 A9 1 -0.02458 -0.05133 -0.00262 0.01776 -0.01178 A10 A11 A12 A13 A14 1 0.01781 0.03161 0.05194 0.01225 -0.00077 A15 A16 A17 A18 D1 1 -0.01499 -0.02562 -0.03607 -0.01805 -0.08110 D2 D3 D4 D5 D6 1 -0.07112 0.12520 0.13518 0.15154 0.13639 D7 D8 D9 D10 D11 1 -0.04360 -0.05875 0.16150 0.17609 -0.06284 D12 D13 D14 D15 D16 1 -0.04825 0.11920 -0.05639 0.12879 -0.04680 RFO step: Lambda0=2.332645188D-07 Lambda=-4.57857975D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.01828867 RMS(Int)= 0.00019440 Iteration 2 RMS(Cart)= 0.00016279 RMS(Int)= 0.00010179 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00016 0.00000 -0.00104 -0.00103 2.03162 R2 2.03364 -0.00010 0.00000 0.00011 0.00013 2.03378 R3 2.61228 0.00058 0.00000 0.00417 0.00413 2.61641 R4 4.80587 -0.00084 0.00000 -0.04903 -0.04898 4.75689 R5 4.06465 -0.00214 0.00000 -0.08436 -0.08440 3.98026 R6 4.76784 -0.00232 0.00000 -0.09300 -0.09312 4.67472 R7 5.17801 -0.00080 0.00000 -0.03916 -0.03907 5.13894 R8 6.02555 0.00048 0.00000 0.01509 0.01501 6.04056 R9 2.03178 -0.00001 0.00000 0.00091 0.00094 2.03272 R10 2.03217 -0.00019 0.00000 -0.00090 -0.00087 2.03130 R11 2.61266 0.00069 0.00000 0.00391 0.00381 2.61648 R12 5.14170 -0.00024 0.00000 -0.02307 -0.02293 5.11876 R13 5.98718 0.00104 0.00000 0.03179 0.03165 6.01883 R14 4.06637 -0.00210 0.00000 -0.08610 -0.08613 3.98024 R15 4.83397 -0.00142 0.00000 -0.06424 -0.06430 4.76967 R16 4.78632 -0.00242 0.00000 -0.10033 -0.10043 4.68589 R17 6.62480 0.00043 0.00000 -0.00869 -0.00879 6.61600 R18 4.83602 -0.00109 0.00000 -0.06259 -0.06249 4.77353 R19 4.73068 -0.00200 0.00000 -0.07831 -0.07842 4.65226 R20 5.36015 -0.00098 0.00000 -0.04351 -0.04334 5.31681 R21 4.85301 -0.00151 0.00000 -0.07050 -0.07054 4.78247 R22 5.30164 -0.00034 0.00000 -0.02042 -0.02021 5.28143 R23 4.71938 -0.00200 0.00000 -0.07575 -0.07591 4.64347 R24 2.03079 0.00010 0.00000 0.00097 0.00100 2.03180 R25 6.63486 0.00048 0.00000 -0.01092 -0.01102 6.62384 R26 5.18204 -0.00053 0.00000 -0.03736 -0.03722 5.14482 R27 5.40573 -0.00104 0.00000 -0.05774 -0.05770 5.34803 R28 5.46238 0.00039 0.00000 0.00005 0.00018 5.46257 R29 6.64411 0.00159 0.00000 0.05026 0.05010 6.69421 R30 5.21345 -0.00100 0.00000 -0.05268 -0.05259 5.16086 R31 5.44986 -0.00162 0.00000 -0.07686 -0.07685 5.37302 R32 6.10301 0.00037 0.00000 -0.00710 -0.00705 6.09596 R33 6.72064 0.00122 0.00000 0.02548 0.02535 6.74599 R34 6.12706 0.00000 0.00000 -0.01928 -0.01921 6.10784 R35 2.03117 -0.00002 0.00000 0.00119 0.00125 2.03241 R36 2.03388 -0.00033 0.00000 -0.00134 -0.00129 2.03260 R37 2.61146 0.00056 0.00000 0.00433 0.00430 2.61576 R38 2.02973 -0.00005 0.00000 0.00110 0.00134 2.03107 R39 2.61093 0.00039 0.00000 0.00453 0.00458 2.61551 R40 2.03326 -0.00005 0.00000 0.00021 0.00024 2.03350 R41 2.03462 -0.00032 0.00000 -0.00168 -0.00163 2.03299 A1 1.99800 -0.00018 0.00000 -0.00348 -0.00351 1.99449 A2 2.08696 -0.00012 0.00000 -0.00427 -0.00442 2.08254 A3 2.08441 -0.00010 0.00000 -0.00221 -0.00226 2.08215 A4 1.99990 -0.00020 0.00000 -0.00403 -0.00406 1.99583 A5 2.08650 -0.00009 0.00000 -0.00300 -0.00301 2.08349 A6 2.08395 -0.00005 0.00000 -0.00321 -0.00340 2.08055 A7 2.12970 -0.00026 0.00000 -0.00940 -0.00957 2.12013 A8 2.05377 0.00011 0.00000 0.00359 0.00366 2.05743 A9 2.05600 0.00007 0.00000 0.00286 0.00292 2.05892 A10 2.00058 -0.00019 0.00000 -0.00437 -0.00446 1.99612 A11 2.08574 -0.00011 0.00000 -0.00276 -0.00285 2.08289 A12 2.08694 -0.00014 0.00000 -0.00398 -0.00413 2.08280 A13 2.05059 0.00010 0.00000 0.00398 0.00408 2.05467 A14 2.13641 -0.00031 0.00000 -0.01129 -0.01151 2.12491 A15 2.04734 0.00016 0.00000 0.00504 0.00519 2.05253 A16 2.08356 -0.00006 0.00000 -0.00206 -0.00216 2.08140 A17 2.08947 -0.00018 0.00000 -0.00491 -0.00503 2.08444 A18 1.99770 -0.00015 0.00000 -0.00321 -0.00329 1.99441 D1 0.54419 0.00082 0.00000 0.02792 0.02781 0.57200 D2 -2.91781 0.00055 0.00000 0.01808 0.01803 -2.89978 D3 -3.11890 -0.00008 0.00000 0.00579 0.00573 -3.11317 D4 -0.29771 -0.00035 0.00000 -0.00406 -0.00405 -0.30176 D5 3.12822 -0.00005 0.00000 -0.00860 -0.00858 3.11963 D6 0.30741 0.00021 0.00000 0.00114 0.00108 0.30849 D7 -0.53222 -0.00084 0.00000 -0.03160 -0.03150 -0.56372 D8 2.93016 -0.00057 0.00000 -0.02186 -0.02184 2.90833 D9 -0.32266 -0.00029 0.00000 0.00095 0.00105 -0.32160 D10 -3.12442 -0.00014 0.00000 0.00746 0.00735 -3.11707 D11 -2.95184 0.00071 0.00000 0.02625 0.02638 -2.92546 D12 0.52958 0.00087 0.00000 0.03276 0.03268 0.56226 D13 3.12406 0.00004 0.00000 -0.00817 -0.00805 3.11602 D14 -0.53620 -0.00083 0.00000 -0.03087 -0.03081 -0.56701 D15 0.32171 0.00021 0.00000 -0.00148 -0.00156 0.32015 D16 2.94463 -0.00067 0.00000 -0.02418 -0.02432 2.92031 Item Value Threshold Converged? Maximum Force 0.002423 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.058865 0.001800 NO RMS Displacement 0.018336 0.001200 NO Predicted change in Energy=-1.826582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127758 -0.285306 0.089202 2 6 0 0.208756 -0.222035 2.502764 3 1 0 0.744199 0.043678 3.397059 4 1 0 -0.946617 -0.276863 0.050952 5 1 0 0.605680 -0.072443 -0.851302 6 1 0 -0.860933 -0.216748 2.608507 7 6 0 0.766982 0.060618 1.267632 8 1 0 1.821509 0.266179 1.226034 9 1 0 -0.218240 -2.635156 -0.744448 10 6 0 0.327336 -2.381295 0.146965 11 1 0 1.396813 -2.408059 0.035493 12 6 0 -0.232455 -2.649268 1.384237 13 1 0 -1.293262 -2.816640 1.427420 14 6 0 0.412896 -2.317509 2.562839 15 1 0 -0.069719 -2.522828 3.502456 16 1 0 1.487642 -2.344116 2.602596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415749 0.000000 3 H 3.380850 1.075671 0.000000 4 H 1.075089 2.710954 3.762717 0.000000 5 H 1.076229 3.380782 4.252205 1.807063 0.000000 6 H 2.707232 1.074916 1.807231 2.559695 3.760592 7 C 1.384546 1.384579 2.129617 2.128526 2.129227 8 H 2.113129 2.114087 2.433815 3.055852 2.430686 9 H 2.517237 4.068152 5.025388 2.593210 2.694022 10 C 2.106261 3.197851 4.076442 2.461871 2.530772 11 H 2.473755 3.503941 4.211538 3.167633 2.620572 12 C 2.719409 2.708732 3.501038 2.813536 3.512853 13 H 3.196526 3.185027 4.026431 2.909518 4.040937 14 C 3.214036 2.106251 2.526042 3.510283 4.090702 15 H 4.086050 2.524001 2.694536 4.210248 5.041405 16 H 3.522092 2.479666 2.624012 4.087792 4.227029 6 7 8 9 10 6 H 0.000000 7 C 2.127200 0.000000 8 H 3.056132 1.075180 0.000000 9 H 4.183784 3.505185 4.057230 0.000000 10 C 3.486607 2.722521 3.225843 1.075507 0.000000 11 H 4.064438 2.830057 2.957922 1.807838 1.075604 12 C 2.794812 2.890667 3.569822 2.128779 1.384203 13 H 2.888133 3.542422 4.387041 2.430148 2.110789 14 C 2.457218 2.731012 3.232132 3.381919 2.418230 15 H 2.596761 3.516917 4.066620 4.250984 3.381864 16 H 3.168838 2.843278 2.969854 3.767949 2.716214 11 12 13 14 15 11 H 0.000000 12 C 2.128804 0.000000 13 H 3.056289 1.074798 0.000000 14 C 2.713626 1.384068 2.109333 0.000000 15 H 3.766128 2.128221 2.426759 1.076083 0.000000 16 H 2.569505 2.129848 3.055773 1.075810 1.807501 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 1.083036 1.157872 0.249352 2 6 0 0.954799 -1.254469 0.252403 3 1 0 1.218669 -2.188777 -0.210748 4 1 0 0.940498 1.240914 1.311710 5 1 0 1.440288 2.057637 -0.220820 6 1 0 0.797754 -1.314797 1.314071 7 6 0 1.417076 -0.070137 -0.295973 8 1 0 1.774492 -0.089598 -1.309821 9 1 0 -1.213937 2.187263 0.221950 10 6 0 -0.960060 1.256326 -0.253043 11 1 0 -0.823744 1.324054 -1.317822 12 6 0 -1.408265 0.068776 0.299094 13 1 0 -1.729055 0.083929 1.324791 14 6 0 -1.087328 -1.158552 -0.254358 15 1 0 -1.437741 -2.057826 0.221532 16 1 0 -0.962775 -1.241686 -1.319695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622446 3.8721472 2.4109847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9033797062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618011444 A.U. after 12 cycles Convg = 0.8261D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000722662 -0.005012410 -0.000364279 2 6 0.000782923 -0.004789851 0.001042376 3 1 -0.000165018 -0.000556748 -0.000164641 4 1 0.000951686 -0.001112297 0.000157227 5 1 -0.000282472 -0.000849309 0.000501236 6 1 0.000866567 -0.000698530 0.000086744 7 6 0.001321589 -0.000300793 0.000174910 8 1 0.000518556 0.000945552 0.000068282 9 1 0.000175181 0.000356019 0.000126363 10 6 -0.000311013 0.005235451 -0.000655359 11 1 -0.001254735 0.001243498 0.000196708 12 6 -0.001096095 -0.000260184 -0.000336573 13 1 -0.000879541 -0.002017932 -0.000064505 14 6 -0.000220958 0.005325947 0.000078334 15 1 0.000238949 0.000852328 -0.000440455 16 1 -0.001368281 0.001639260 -0.000406368 ------------------------------------------------------------------- Cartesian Forces: Max 0.005325947 RMS 0.001645140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001559305 RMS 0.000579929 Search for a saddle point. Step number 15 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.01569 0.00242 0.00392 0.00656 0.00689 Eigenvalues --- 0.00887 0.01045 0.01166 0.01342 0.01473 Eigenvalues --- 0.01494 0.01833 0.02018 0.02058 0.02124 Eigenvalues --- 0.03149 0.04723 0.07900 0.08565 0.09082 Eigenvalues --- 0.10609 0.10696 0.11048 0.11163 0.11224 Eigenvalues --- 0.13212 0.14767 0.15527 0.27472 0.30500 Eigenvalues --- 0.31749 0.33906 0.34155 0.34645 0.35761 Eigenvalues --- 0.37432 0.37568 0.38167 0.38429 0.40304 Eigenvalues --- 0.43095 0.478081000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00851 0.00304 -0.08416 0.12663 0.35894 R6 R7 R8 R9 R10 1 0.31127 0.08871 0.00446 0.00459 0.00762 R11 R12 R13 R14 R15 1 0.08413 -0.05142 0.02651 -0.33832 -0.17541 R16 R17 R18 R19 R20 1 -0.32213 0.08260 -0.14748 0.30093 -0.02351 R21 R22 R23 R24 R25 1 0.18209 0.03364 -0.29848 -0.00117 -0.08810 R26 R27 R28 R29 R30 1 0.07692 -0.01877 0.01361 0.01316 -0.07341 R31 R32 R33 R34 R35 1 0.00008 0.00483 0.01361 0.00541 -0.00302 R36 R37 R38 R39 R40 1 -0.00779 -0.08552 0.00093 0.08628 -0.00324 R41 A1 A2 A3 A4 1 0.01155 0.01904 0.04819 0.03166 -0.01493 A5 A6 A7 A8 A9 1 -0.02580 -0.05315 -0.00270 0.01771 -0.01154 A10 A11 A12 A13 A14 1 0.01958 0.03307 0.05404 0.01118 -0.00099 A15 A16 A17 A18 D1 1 -0.01387 -0.02679 -0.03766 -0.01918 -0.08045 D2 D3 D4 D5 D6 1 -0.07061 0.12455 0.13438 0.15060 0.13544 D7 D8 D9 D10 D11 1 -0.04358 -0.05874 0.16147 0.17613 -0.06204 D12 D13 D14 D15 D16 1 -0.04738 0.11862 -0.05659 0.12853 -0.04668 RFO step: Lambda0=1.006553516D-08 Lambda=-2.35137714D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.01768108 RMS(Int)= 0.00017525 Iteration 2 RMS(Cart)= 0.00014851 RMS(Int)= 0.00009175 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03162 -0.00012 0.00000 -0.00100 -0.00100 2.03063 R2 2.03378 -0.00010 0.00000 -0.00016 -0.00014 2.03364 R3 2.61641 0.00057 0.00000 0.00429 0.00424 2.62065 R4 4.75689 -0.00073 0.00000 -0.05741 -0.05736 4.69953 R5 3.98026 -0.00150 0.00000 -0.08681 -0.08686 3.89339 R6 4.67472 -0.00148 0.00000 -0.08891 -0.08900 4.58572 R7 5.13894 -0.00054 0.00000 -0.04223 -0.04215 5.09679 R8 6.04056 0.00030 0.00000 0.00790 0.00781 6.04837 R9 2.03272 -0.00004 0.00000 0.00055 0.00056 2.03329 R10 2.03130 -0.00015 0.00000 -0.00085 -0.00083 2.03047 R11 2.61648 0.00075 0.00000 0.00403 0.00394 2.62041 R12 5.11876 -0.00023 0.00000 -0.02958 -0.02947 5.08929 R13 6.01883 0.00062 0.00000 0.02074 0.02061 6.03944 R14 3.98024 -0.00151 0.00000 -0.08702 -0.08707 3.89317 R15 4.76967 -0.00107 0.00000 -0.06742 -0.06746 4.70221 R16 4.68589 -0.00156 0.00000 -0.09442 -0.09449 4.59140 R17 6.61600 0.00023 0.00000 -0.01865 -0.01873 6.59727 R18 4.77353 -0.00088 0.00000 -0.06912 -0.06904 4.70449 R19 4.65226 -0.00129 0.00000 -0.07478 -0.07488 4.57739 R20 5.31681 -0.00060 0.00000 -0.04038 -0.04021 5.27661 R21 4.78247 -0.00110 0.00000 -0.07470 -0.07473 4.70774 R22 5.28143 -0.00018 0.00000 -0.01939 -0.01919 5.26223 R23 4.64347 -0.00127 0.00000 -0.06933 -0.06947 4.57400 R24 2.03180 0.00010 0.00000 0.00079 0.00079 2.03259 R25 6.62384 0.00022 0.00000 -0.02156 -0.02164 6.60220 R26 5.14482 -0.00043 0.00000 -0.04427 -0.04415 5.10067 R27 5.34803 -0.00070 0.00000 -0.05805 -0.05802 5.29001 R28 5.46257 0.00014 0.00000 -0.00872 -0.00860 5.45397 R29 6.69421 0.00099 0.00000 0.03821 0.03807 6.73227 R30 5.16086 -0.00068 0.00000 -0.05565 -0.05557 5.10529 R31 5.37302 -0.00104 0.00000 -0.07387 -0.07386 5.29915 R32 6.09596 0.00016 0.00000 -0.02056 -0.02050 6.07546 R33 6.74599 0.00073 0.00000 0.01062 0.01051 6.75650 R34 6.10784 -0.00006 0.00000 -0.02980 -0.02973 6.07812 R35 2.03241 -0.00004 0.00000 0.00080 0.00084 2.03325 R36 2.03260 -0.00031 0.00000 -0.00146 -0.00141 2.03118 R37 2.61576 0.00053 0.00000 0.00462 0.00460 2.62036 R38 2.03107 -0.00005 0.00000 0.00113 0.00137 2.03244 R39 2.61551 0.00046 0.00000 0.00467 0.00471 2.62022 R40 2.03350 -0.00004 0.00000 0.00000 0.00003 2.03353 R41 2.03299 -0.00028 0.00000 -0.00176 -0.00172 2.03126 A1 1.99449 -0.00015 0.00000 -0.00361 -0.00364 1.99085 A2 2.08254 -0.00007 0.00000 -0.00418 -0.00432 2.07822 A3 2.08215 -0.00006 0.00000 -0.00234 -0.00238 2.07977 A4 1.99583 -0.00018 0.00000 -0.00421 -0.00423 1.99160 A5 2.08349 -0.00006 0.00000 -0.00318 -0.00318 2.08031 A6 2.08055 -0.00001 0.00000 -0.00301 -0.00318 2.07737 A7 2.12013 -0.00019 0.00000 -0.00910 -0.00925 2.11088 A8 2.05743 0.00010 0.00000 0.00320 0.00324 2.06068 A9 2.05892 0.00005 0.00000 0.00244 0.00249 2.06141 A10 1.99612 -0.00016 0.00000 -0.00440 -0.00449 1.99162 A11 2.08289 -0.00005 0.00000 -0.00293 -0.00301 2.07988 A12 2.08280 -0.00011 0.00000 -0.00415 -0.00428 2.07852 A13 2.05467 0.00009 0.00000 0.00421 0.00431 2.05898 A14 2.12491 -0.00024 0.00000 -0.01140 -0.01159 2.11332 A15 2.05253 0.00015 0.00000 0.00525 0.00538 2.05791 A16 2.08140 -0.00003 0.00000 -0.00218 -0.00226 2.07914 A17 2.08444 -0.00014 0.00000 -0.00499 -0.00510 2.07934 A18 1.99441 -0.00012 0.00000 -0.00338 -0.00346 1.99095 D1 0.57200 0.00050 0.00000 0.02734 0.02723 0.59923 D2 -2.89978 0.00037 0.00000 0.01603 0.01597 -2.88381 D3 -3.11317 -0.00009 0.00000 0.00584 0.00580 -3.10736 D4 -0.30176 -0.00022 0.00000 -0.00547 -0.00546 -0.30722 D5 3.11963 0.00002 0.00000 -0.00957 -0.00957 3.11006 D6 0.30849 0.00014 0.00000 0.00161 0.00156 0.31005 D7 -0.56372 -0.00053 0.00000 -0.03184 -0.03175 -0.59547 D8 2.90833 -0.00041 0.00000 -0.02066 -0.02062 2.88771 D9 -0.32160 -0.00013 0.00000 0.00285 0.00296 -0.31865 D10 -3.11707 -0.00015 0.00000 0.00802 0.00794 -3.10913 D11 -2.92546 0.00057 0.00000 0.02759 0.02771 -2.89775 D12 0.56226 0.00055 0.00000 0.03276 0.03269 0.59495 D13 3.11602 0.00013 0.00000 -0.00807 -0.00797 3.10804 D14 -0.56701 -0.00050 0.00000 -0.03047 -0.03040 -0.59741 D15 0.32015 0.00011 0.00000 -0.00271 -0.00280 0.31735 D16 2.92031 -0.00052 0.00000 -0.02511 -0.02523 2.89508 Item Value Threshold Converged? Maximum Force 0.001559 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.055074 0.001800 NO RMS Displacement 0.017728 0.001200 NO Predicted change in Energy=-1.084928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133954 -0.307698 0.093038 2 6 0 0.215152 -0.241245 2.503980 3 1 0 0.749609 0.025719 3.398851 4 1 0 -0.939873 -0.291948 0.056554 5 1 0 0.608271 -0.093326 -0.848863 6 1 0 -0.853969 -0.224714 2.609833 7 6 0 0.773626 0.053185 1.269375 8 1 0 1.826924 0.267049 1.227633 9 1 0 -0.219373 -2.621588 -0.746992 10 6 0 0.319877 -2.358896 0.146244 11 1 0 1.388889 -2.383915 0.037151 12 6 0 -0.238593 -2.647247 1.382256 13 1 0 -1.295305 -2.842874 1.425075 14 6 0 0.403874 -2.292032 2.558523 15 1 0 -0.072603 -2.503291 3.499971 16 1 0 1.477882 -2.314972 2.595778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.413225 0.000000 3 H 3.379142 1.075968 0.000000 4 H 1.074563 2.706760 3.758486 0.000000 5 H 1.076154 3.379050 4.251731 1.804434 0.000000 6 H 2.705021 1.074476 1.804641 2.555609 3.757391 7 C 1.386789 1.386662 2.129789 2.127470 2.129727 8 H 2.117495 2.117837 2.435782 3.055989 2.434505 9 H 2.486882 4.052613 5.013500 2.567495 2.662233 10 C 2.060294 3.170857 4.055923 2.422249 2.491228 11 H 2.426657 3.471879 4.185217 3.130469 2.577049 12 C 2.697103 2.693139 3.491124 2.792260 3.495365 13 H 3.200660 3.195934 4.038105 2.916574 4.044058 14 C 3.176328 2.060175 2.489509 3.473593 4.060341 15 H 4.058385 2.488303 2.661231 4.183219 5.018354 16 H 3.478362 2.429662 2.579563 4.047941 4.190165 6 7 8 9 10 6 H 0.000000 7 C 2.126764 0.000000 8 H 3.056059 1.075601 0.000000 9 H 4.173248 3.493736 4.053480 0.000000 10 C 3.464378 2.699156 3.214992 1.075950 0.000000 11 H 4.038720 2.799354 2.938832 1.804958 1.074856 12 C 2.784654 2.886115 3.575386 2.129489 1.386635 13 H 2.907437 3.562566 4.411226 2.434024 2.116236 14 C 2.420456 2.701604 3.216401 3.379863 2.414667 15 H 2.568033 3.496745 4.055429 4.251145 3.379700 16 H 3.131598 2.804191 2.942870 3.761489 2.709819 11 12 13 14 15 11 H 0.000000 12 C 2.127756 0.000000 13 H 3.056448 1.075521 0.000000 14 C 2.708508 1.386559 2.115500 0.000000 15 H 3.760496 2.129083 2.432182 1.076097 0.000000 16 H 2.561103 2.128222 3.056108 1.074899 1.804725 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 1.024236 1.185768 0.253573 2 6 0 0.969413 -1.226834 0.255188 3 1 0 1.267402 -2.153508 -0.203271 4 1 0 0.872634 1.262088 1.314647 5 1 0 1.362326 2.097161 -0.208126 6 1 0 0.811462 -1.292788 1.315942 7 6 0 1.415857 -0.030489 -0.285442 8 1 0 1.794938 -0.039404 -1.291988 9 1 0 -1.266461 2.152869 0.208837 10 6 0 -0.971838 1.227856 -0.255079 11 1 0 -0.822095 1.297472 -1.317174 12 6 0 -1.412366 0.029806 0.286555 13 1 0 -1.774063 0.036866 1.299408 14 6 0 -1.025889 -1.186205 -0.256123 15 1 0 -1.361225 -2.097220 0.208190 16 1 0 -0.881390 -1.262943 -1.318497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5798129 3.9562894 2.4430412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8998218206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619046878 A.U. after 11 cycles Convg = 0.8336D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129483 -0.002544184 -0.000397117 2 6 0.000211910 -0.002492398 0.000760659 3 1 -0.000171700 -0.000307073 -0.000139211 4 1 0.000417711 -0.000411019 0.000009987 5 1 -0.000187373 -0.000406118 0.000267981 6 1 0.000380980 -0.000242667 0.000105677 7 6 0.000805366 -0.000130364 -0.000077055 8 1 0.000209228 0.000349481 0.000035530 9 1 0.000178828 0.000301684 0.000146909 10 6 0.000094652 0.002643124 -0.000475102 11 1 -0.000614781 0.000413012 0.000049215 12 6 -0.000796351 0.000037010 -0.000126091 13 1 -0.000280098 -0.000944121 -0.000040460 14 6 0.000065566 0.002679285 0.000243124 15 1 0.000188010 0.000420658 -0.000230798 16 1 -0.000631431 0.000633689 -0.000133247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679285 RMS 0.000831165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000802174 RMS 0.000298018 Search for a saddle point. Step number 16 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.01567 0.00246 0.00422 0.00671 0.00688 Eigenvalues --- 0.00945 0.01045 0.01180 0.01341 0.01482 Eigenvalues --- 0.01493 0.01829 0.02011 0.02052 0.02116 Eigenvalues --- 0.03149 0.04602 0.07763 0.08447 0.08958 Eigenvalues --- 0.10513 0.10638 0.10993 0.11118 0.11170 Eigenvalues --- 0.13168 0.14658 0.15501 0.27435 0.30351 Eigenvalues --- 0.31562 0.33822 0.34122 0.34540 0.35623 Eigenvalues --- 0.37341 0.37474 0.38145 0.38388 0.40219 Eigenvalues --- 0.43056 0.476761000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00859 0.00330 -0.08411 0.12559 0.35824 R6 R7 R8 R9 R10 1 0.31039 0.08814 0.00595 0.00467 0.00771 R11 R12 R13 R14 R15 1 0.08385 -0.05144 0.02531 -0.33945 -0.17610 R16 R17 R18 R19 R20 1 -0.32355 0.08147 -0.14691 0.30074 -0.02447 R21 R22 R23 R24 R25 1 0.18057 0.03412 -0.30002 -0.00110 -0.08722 R26 R27 R28 R29 R30 1 0.07601 -0.01978 0.01338 0.01334 -0.07415 R31 R32 R33 R34 R35 1 -0.00041 0.00443 0.01352 0.00494 -0.00346 R36 R37 R38 R39 R40 1 -0.00765 -0.08575 0.00094 0.08670 -0.00325 R41 A1 A2 A3 A4 1 0.01156 0.02013 0.04992 0.03279 -0.01597 A5 A6 A7 A8 A9 1 -0.02698 -0.05488 -0.00276 0.01776 -0.01142 A10 A11 A12 A13 A14 1 0.02135 0.03453 0.05608 0.01010 -0.00118 A15 A16 A17 A18 D1 1 -0.01273 -0.02795 -0.03922 -0.02035 -0.07984 D2 D3 D4 D5 D6 1 -0.07019 0.12387 0.13352 0.14961 0.13442 D7 D8 D9 D10 D11 1 -0.04346 -0.05865 0.16146 0.17613 -0.06122 D12 D13 D14 D15 D16 1 -0.04654 0.11811 -0.05670 0.12835 -0.04646 RFO step: Lambda0=8.120823173D-08 Lambda=-5.76258984D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01507692 RMS(Int)= 0.00012379 Iteration 2 RMS(Cart)= 0.00010455 RMS(Int)= 0.00006571 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 -0.00008 0.00000 -0.00074 -0.00074 2.02989 R2 2.03364 -0.00007 0.00000 -0.00036 -0.00035 2.03328 R3 2.62065 0.00052 0.00000 0.00433 0.00430 2.62495 R4 4.69953 -0.00049 0.00000 -0.06032 -0.06028 4.63924 R5 3.89339 -0.00078 0.00000 -0.08082 -0.08088 3.81251 R6 4.58572 -0.00060 0.00000 -0.07130 -0.07135 4.51437 R7 5.09679 -0.00025 0.00000 -0.04242 -0.04237 5.05442 R8 6.04837 0.00011 0.00000 -0.00439 -0.00446 6.04391 R9 2.03329 -0.00007 0.00000 0.00016 0.00017 2.03346 R10 2.03047 -0.00007 0.00000 -0.00065 -0.00064 2.02983 R11 2.62041 0.00067 0.00000 0.00398 0.00391 2.62432 R12 5.08929 -0.00014 0.00000 -0.03256 -0.03248 5.05681 R13 6.03944 0.00024 0.00000 0.00738 0.00729 6.04673 R14 3.89317 -0.00080 0.00000 -0.07850 -0.07855 3.81461 R15 4.70221 -0.00059 0.00000 -0.06208 -0.06211 4.64010 R16 4.59140 -0.00067 0.00000 -0.07776 -0.07780 4.51359 R17 6.59727 0.00011 0.00000 -0.02342 -0.02347 6.57380 R18 4.70449 -0.00051 0.00000 -0.06443 -0.06438 4.64011 R19 4.57739 -0.00054 0.00000 -0.06201 -0.06207 4.51532 R20 5.27661 -0.00021 0.00000 -0.03395 -0.03382 5.24278 R21 4.70774 -0.00057 0.00000 -0.07011 -0.07013 4.63761 R22 5.26223 -0.00003 0.00000 -0.01799 -0.01785 5.24438 R23 4.57400 -0.00055 0.00000 -0.05841 -0.05851 4.51549 R24 2.03259 0.00007 0.00000 0.00046 0.00045 2.03304 R25 6.60220 0.00007 0.00000 -0.02918 -0.02922 6.57299 R26 5.10067 -0.00025 0.00000 -0.04596 -0.04590 5.05477 R27 5.29001 -0.00028 0.00000 -0.04804 -0.04802 5.24199 R28 5.45397 -0.00001 0.00000 -0.01560 -0.01552 5.43845 R29 6.73227 0.00042 0.00000 0.02116 0.02107 6.75334 R30 5.10529 -0.00029 0.00000 -0.05041 -0.05037 5.05492 R31 5.29915 -0.00041 0.00000 -0.05876 -0.05874 5.24041 R32 6.07546 0.00001 0.00000 -0.03190 -0.03185 6.04361 R33 6.75650 0.00031 0.00000 -0.00377 -0.00384 6.75266 R34 6.07812 -0.00004 0.00000 -0.03347 -0.03342 6.04469 R35 2.03325 -0.00006 0.00000 0.00026 0.00027 2.03353 R36 2.03118 -0.00023 0.00000 -0.00142 -0.00140 2.02979 R37 2.62036 0.00047 0.00000 0.00472 0.00470 2.62506 R38 2.03244 -0.00007 0.00000 0.00069 0.00086 2.03330 R39 2.62022 0.00045 0.00000 0.00443 0.00445 2.62467 R40 2.03353 -0.00003 0.00000 -0.00018 -0.00016 2.03337 R41 2.03126 -0.00017 0.00000 -0.00162 -0.00160 2.02966 A1 1.99085 -0.00010 0.00000 -0.00389 -0.00393 1.98693 A2 2.07822 -0.00001 0.00000 -0.00372 -0.00383 2.07439 A3 2.07977 -0.00003 0.00000 -0.00282 -0.00287 2.07691 A4 1.99160 -0.00014 0.00000 -0.00455 -0.00458 1.98702 A5 2.08031 -0.00002 0.00000 -0.00298 -0.00300 2.07731 A6 2.07737 0.00002 0.00000 -0.00261 -0.00274 2.07463 A7 2.11088 -0.00009 0.00000 -0.00789 -0.00801 2.10287 A8 2.06068 0.00007 0.00000 0.00214 0.00215 2.06283 A9 2.06141 0.00001 0.00000 0.00170 0.00172 2.06313 A10 1.99162 -0.00012 0.00000 -0.00443 -0.00452 1.98710 A11 2.07988 -0.00001 0.00000 -0.00311 -0.00318 2.07670 A12 2.07852 -0.00006 0.00000 -0.00407 -0.00418 2.07434 A13 2.05898 0.00007 0.00000 0.00374 0.00381 2.06279 A14 2.11332 -0.00014 0.00000 -0.01022 -0.01035 2.10297 A15 2.05791 0.00011 0.00000 0.00486 0.00495 2.06285 A16 2.07914 0.00002 0.00000 -0.00181 -0.00188 2.07725 A17 2.07934 -0.00009 0.00000 -0.00468 -0.00476 2.07457 A18 1.99095 -0.00010 0.00000 -0.00369 -0.00375 1.98720 D1 0.59923 0.00021 0.00000 0.02607 0.02599 0.62522 D2 -2.88381 0.00019 0.00000 0.01316 0.01310 -2.87071 D3 -3.10736 -0.00010 0.00000 0.00483 0.00481 -3.10255 D4 -0.30722 -0.00012 0.00000 -0.00809 -0.00807 -0.31529 D5 3.11006 0.00008 0.00000 -0.00841 -0.00841 3.10166 D6 0.31005 0.00009 0.00000 0.00443 0.00440 0.31445 D7 -0.59547 -0.00022 0.00000 -0.02934 -0.02927 -0.62474 D8 2.88771 -0.00022 0.00000 -0.01650 -0.01647 2.87124 D9 -0.31865 -0.00003 0.00000 0.00293 0.00302 -0.31563 D10 -3.10913 -0.00017 0.00000 0.00701 0.00697 -3.10216 D11 -2.89775 0.00036 0.00000 0.02672 0.02679 -2.87096 D12 0.59495 0.00023 0.00000 0.03081 0.03074 0.62569 D13 3.10804 0.00018 0.00000 -0.00657 -0.00651 3.10154 D14 -0.59741 -0.00018 0.00000 -0.02732 -0.02726 -0.62467 D15 0.31735 0.00005 0.00000 -0.00227 -0.00233 0.31502 D16 2.89508 -0.00030 0.00000 -0.02302 -0.02309 2.87200 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.042824 0.001800 NO RMS Displacement 0.015110 0.001200 NO Predicted change in Energy=-3.090302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137208 -0.328377 0.095726 2 6 0 0.219658 -0.259208 2.504827 3 1 0 0.753951 0.008620 3.399646 4 1 0 -0.936095 -0.303841 0.060223 5 1 0 0.608615 -0.112348 -0.847042 6 1 0 -0.848739 -0.231080 2.612102 7 6 0 0.777780 0.045440 1.270214 8 1 0 1.830487 0.263246 1.227841 9 1 0 -0.218447 -2.605965 -0.748691 10 6 0 0.315612 -2.337336 0.146072 11 1 0 1.384028 -2.365306 0.039147 12 6 0 -0.242709 -2.643186 1.380738 13 1 0 -1.295495 -2.861411 1.422463 14 6 0 0.396998 -2.269371 2.555523 15 1 0 -0.074713 -2.485354 3.498199 16 1 0 1.470205 -2.292314 2.591418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.411504 0.000000 3 H 3.377844 1.076058 0.000000 4 H 1.074171 2.704413 3.755747 0.000000 5 H 1.075966 3.377555 4.250895 1.801646 0.000000 6 H 2.704386 1.074137 1.801748 2.554410 3.755483 7 C 1.389063 1.388732 2.129883 2.126839 2.129856 8 H 2.121060 2.120947 2.437314 3.055960 2.437043 9 H 2.454981 4.035416 4.999030 2.543449 2.629036 10 C 2.017493 3.145083 4.035020 2.389402 2.454119 11 H 2.388899 3.445429 4.162388 3.103716 2.542129 12 C 2.674684 2.675951 3.478706 2.774361 3.477485 13 H 3.198301 3.199791 4.043087 2.919937 4.041489 14 C 3.144129 2.018607 2.455443 3.444846 4.034225 15 H 4.034140 2.455437 2.629886 4.161810 4.997921 16 H 3.444184 2.388490 2.541760 4.018862 4.161442 6 7 8 9 10 6 H 0.000000 7 C 2.126661 0.000000 8 H 3.055942 1.075838 0.000000 9 H 4.163204 3.478274 4.041927 0.000000 10 C 3.445769 2.674867 3.198139 1.076095 0.000000 11 H 4.019983 2.773943 2.919178 1.801813 1.074117 12 C 2.775209 2.877902 3.573355 2.129892 1.389124 13 H 2.921211 3.573714 4.424152 2.437046 2.121201 14 C 2.389495 2.674950 3.198715 3.377853 2.411782 15 H 2.542840 3.477870 4.042167 4.251033 3.378020 16 H 3.102678 2.773107 2.918909 3.755828 2.704594 11 12 13 14 15 11 H 0.000000 12 C 2.126819 0.000000 13 H 3.056064 1.075974 0.000000 14 C 2.704733 1.388914 2.121053 0.000000 15 H 3.755979 2.129971 2.437295 1.076011 0.000000 16 H 2.554768 2.126718 3.056047 1.074052 1.801746 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 -0.969012 -1.210638 0.257196 2 6 0 -0.982650 1.200827 0.256716 3 1 0 -1.311109 2.118771 -0.198690 4 1 0 -0.813458 -1.281009 1.317712 5 1 0 -1.288018 -2.132062 -0.197685 6 1 0 -0.827406 1.273363 1.317097 7 6 0 -1.411861 -0.007288 -0.276964 8 1 0 -1.804941 -0.009802 -1.278418 9 1 0 1.311034 -2.118834 0.198016 10 6 0 0.981823 -1.200935 -0.257026 11 1 0 0.826431 -1.273118 -1.317389 12 6 0 1.412254 0.007199 0.276649 13 1 0 1.805742 0.009052 1.278091 14 6 0 0.969561 1.210816 -0.256651 15 1 0 1.288570 2.132140 0.198535 16 1 0 0.812464 1.281613 -1.316791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936695 4.0397748 2.4743525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8600857929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619319576 A.U. after 13 cycles Convg = 0.4622D-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 -0.000198221 -0.000136530 -0.000347794 2 6 -0.000202311 0.000182466 0.000293520 3 1 -0.000067539 0.000019171 -0.000033084 4 1 -0.000055148 0.000132919 -0.000074565 5 1 -0.000054535 0.000080318 -0.000036238 6 1 -0.000061738 0.000127860 0.000068486 7 6 0.000312578 0.000308761 0.000016061 8 1 0.000021746 -0.000020378 0.000012143 9 1 0.000109174 -0.000014782 0.000028007 10 6 0.000096938 0.000092464 -0.000290596 11 1 0.000082267 -0.000167188 -0.000092791 12 6 -0.000383308 -0.000173832 0.000203914 13 1 0.000079647 0.000013996 -0.000003475 14 6 0.000137874 -0.000209775 0.000168174 15 1 0.000061418 -0.000038931 -0.000006129 16 1 0.000121157 -0.000196540 0.000094367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383308 RMS 0.000154397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000371740 RMS 0.000091761 Search for a saddle point. Step number 17 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.01563 0.00245 0.00457 0.00681 0.00689 Eigenvalues --- 0.00992 0.01045 0.01200 0.01341 0.01486 Eigenvalues --- 0.01497 0.01824 0.02003 0.02046 0.02108 Eigenvalues --- 0.03144 0.04510 0.07653 0.08344 0.08861 Eigenvalues --- 0.10436 0.10589 0.10947 0.11080 0.11130 Eigenvalues --- 0.13131 0.14575 0.15483 0.27402 0.30224 Eigenvalues --- 0.31408 0.33749 0.34098 0.34457 0.35528 Eigenvalues --- 0.37252 0.37392 0.38138 0.38368 0.40151 Eigenvalues --- 0.43019 0.475791000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00855 0.00354 -0.08415 0.13022 0.36462 R6 R7 R8 R9 R10 1 0.31598 0.09122 0.00779 0.00472 0.00781 R11 R12 R13 R14 R15 1 0.08338 -0.04848 0.02412 -0.33358 -0.17112 R16 R17 R18 R19 R20 1 -0.31753 0.08304 -0.14023 0.30587 -0.02215 R21 R22 R23 R24 R25 1 0.18556 0.03614 -0.29609 -0.00104 -0.08341 R26 R27 R28 R29 R30 1 0.07956 -0.01577 0.01488 0.01223 -0.07018 R31 R32 R33 R34 R35 1 0.00471 0.00739 0.01451 0.00823 -0.00381 R36 R37 R38 R39 R40 1 -0.00738 -0.08609 0.00084 0.08679 -0.00325 R41 A1 A2 A3 A4 1 0.01162 0.02146 0.05185 0.03411 -0.01675 A5 A6 A7 A8 A9 1 -0.02785 -0.05619 -0.00220 0.01775 -0.01148 A10 A11 A12 A13 A14 1 0.02328 0.03625 0.05821 0.00894 -0.00059 A15 A16 A17 A18 D1 1 -0.01212 -0.02884 -0.04025 -0.02123 -0.08108 D2 D3 D4 D5 D6 1 -0.07052 0.12266 0.13322 0.14961 0.13325 D7 D8 D9 D10 D11 1 -0.04103 -0.05739 0.16088 0.17511 -0.06227 D12 D13 D14 D15 D16 1 -0.04805 0.11833 -0.05458 0.12837 -0.04454 RFO step: Lambda0=1.138328879D-06 Lambda=-6.13971255D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153976 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02989 -0.00001 0.00000 0.00003 0.00003 2.02992 R2 2.03328 0.00003 0.00000 0.00009 0.00009 2.03338 R3 2.62495 0.00037 0.00000 -0.00009 -0.00009 2.62486 R4 4.63924 -0.00012 0.00000 0.00588 0.00588 4.64513 R5 3.81251 -0.00009 0.00000 0.00827 0.00827 3.82078 R6 4.51437 0.00009 0.00000 0.00953 0.00953 4.52390 R7 5.05442 0.00008 0.00000 0.00516 0.00516 5.05958 R8 6.04391 0.00001 0.00000 0.00368 0.00368 6.04760 R9 2.03346 -0.00007 0.00000 -0.00012 -0.00012 2.03334 R10 2.02983 -0.00001 0.00000 0.00009 0.00009 2.02992 R11 2.62432 0.00032 0.00000 0.00086 0.00086 2.62519 R12 5.05681 0.00003 0.00000 0.00262 0.00262 5.05944 R13 6.04673 -0.00002 0.00000 0.00217 0.00217 6.04889 R14 3.81461 0.00001 0.00000 0.00288 0.00288 3.81749 R15 4.64010 -0.00001 0.00000 0.00348 0.00348 4.64358 R16 4.51359 0.00014 0.00000 0.00407 0.00407 4.51767 R17 6.57380 0.00003 0.00000 0.00306 0.00306 6.57686 R18 4.64011 -0.00002 0.00000 0.00356 0.00356 4.64367 R19 4.51532 0.00006 0.00000 0.00894 0.00894 4.52425 R20 5.24278 0.00013 0.00000 0.00615 0.00615 5.24893 R21 4.63761 0.00000 0.00000 0.00772 0.00772 4.64534 R22 5.24438 0.00007 0.00000 0.00377 0.00377 5.24816 R23 4.51549 0.00011 0.00000 0.00345 0.00345 4.51894 R24 2.03304 0.00001 0.00000 -0.00005 -0.00005 2.03299 R25 6.57299 0.00007 0.00000 0.00235 0.00235 6.57533 R26 5.05477 0.00001 0.00000 0.00396 0.00396 5.05872 R27 5.24199 0.00011 0.00000 0.00564 0.00564 5.24764 R28 5.43845 -0.00003 0.00000 0.00262 0.00262 5.44107 R29 6.75334 -0.00003 0.00000 0.00183 0.00183 6.75517 R30 5.05492 0.00007 0.00000 0.00336 0.00336 5.05829 R31 5.24041 0.00012 0.00000 0.00547 0.00547 5.24589 R32 6.04361 -0.00001 0.00000 0.00218 0.00218 6.04579 R33 6.75266 0.00000 0.00000 0.00139 0.00139 6.75406 R34 6.04469 0.00002 0.00000 0.00228 0.00228 6.04697 R35 2.03353 -0.00006 0.00000 -0.00014 -0.00014 2.03338 R36 2.02979 0.00002 0.00000 0.00017 0.00017 2.02996 R37 2.62506 0.00034 0.00000 -0.00012 -0.00012 2.62495 R38 2.03330 -0.00006 0.00000 -0.00014 -0.00014 2.03316 R39 2.62467 0.00019 0.00000 0.00078 0.00078 2.62544 R40 2.03337 -0.00002 0.00000 -0.00009 -0.00009 2.03328 R41 2.02966 0.00002 0.00000 0.00033 0.00033 2.02999 A1 1.98693 -0.00004 0.00000 -0.00016 -0.00016 1.98677 A2 2.07439 0.00001 0.00000 0.00043 0.00043 2.07483 A3 2.07691 0.00002 0.00000 0.00010 0.00010 2.07701 A4 1.98702 -0.00005 0.00000 -0.00036 -0.00036 1.98666 A5 2.07731 0.00001 0.00000 -0.00011 -0.00011 2.07720 A6 2.07463 0.00005 0.00000 -0.00023 -0.00023 2.07440 A7 2.10287 0.00001 0.00000 0.00037 0.00037 2.10324 A8 2.06283 0.00002 0.00000 0.00002 0.00002 2.06285 A9 2.06313 -0.00001 0.00000 -0.00018 -0.00018 2.06295 A10 1.98710 -0.00007 0.00000 -0.00038 -0.00038 1.98673 A11 2.07670 0.00002 0.00000 0.00037 0.00037 2.07708 A12 2.07434 0.00002 0.00000 0.00041 0.00041 2.07475 A13 2.06279 0.00001 0.00000 0.00013 0.00013 2.06292 A14 2.10297 -0.00001 0.00000 0.00020 0.00020 2.10317 A15 2.06285 0.00004 0.00000 -0.00004 -0.00004 2.06282 A16 2.07725 0.00001 0.00000 -0.00021 -0.00021 2.07704 A17 2.07457 0.00004 0.00000 0.00014 0.00014 2.07472 A18 1.98720 -0.00005 0.00000 -0.00056 -0.00056 1.98665 D1 0.62522 -0.00006 0.00000 -0.00082 -0.00082 0.62439 D2 -2.87071 0.00000 0.00000 -0.00021 -0.00021 -2.87091 D3 -3.10255 -0.00011 0.00000 -0.00019 -0.00019 -3.10274 D4 -0.31529 -0.00005 0.00000 0.00043 0.00043 -0.31486 D5 3.10166 0.00006 0.00000 0.00208 0.00208 3.10373 D6 0.31445 0.00000 0.00000 0.00142 0.00142 0.31587 D7 -0.62474 0.00006 0.00000 0.00067 0.00067 -0.62407 D8 2.87124 0.00000 0.00000 0.00001 0.00001 2.87125 D9 -0.31563 -0.00003 0.00000 0.00122 0.00122 -0.31441 D10 -3.10216 -0.00014 0.00000 0.00029 0.00029 -3.10187 D11 -2.87096 0.00004 0.00000 0.00060 0.00060 -2.87036 D12 0.62569 -0.00006 0.00000 -0.00033 -0.00033 0.62536 D13 3.10154 0.00010 0.00000 0.00146 0.00146 3.10300 D14 -0.62467 0.00008 0.00000 0.00014 0.00014 -0.62453 D15 0.31502 0.00000 0.00000 0.00050 0.00050 0.31552 D16 2.87200 -0.00003 0.00000 -0.00083 -0.00083 2.87117 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.005108 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-2.500460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136402 -0.326118 0.095299 2 6 0 0.219718 -0.258554 2.505029 3 1 0 0.753980 0.009991 3.399577 4 1 0 -0.936913 -0.301224 0.059884 5 1 0 0.607678 -0.109863 -0.847539 6 1 0 -0.848689 -0.229803 2.612525 7 6 0 0.777665 0.046168 1.269842 8 1 0 1.830463 0.263370 1.227262 9 1 0 -0.217534 -2.607440 -0.748814 10 6 0 0.316315 -2.339323 0.146138 11 1 0 1.384801 -2.368009 0.039204 12 6 0 -0.242667 -2.643987 1.380729 13 1 0 -1.295433 -2.861993 1.422245 14 6 0 0.397038 -2.270240 2.556023 15 1 0 -0.074860 -2.486682 3.498446 16 1 0 1.470378 -2.294083 2.592556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412116 0.000000 3 H 3.378257 1.075996 0.000000 4 H 1.074188 2.705245 3.756265 0.000000 5 H 1.076016 3.378215 4.251325 1.801609 0.000000 6 H 2.704831 1.074186 1.801528 2.555164 3.755987 7 C 1.389017 1.389189 2.130173 2.127078 2.129917 8 H 2.121009 2.121224 2.437614 3.056126 2.437069 9 H 2.458095 4.036825 5.000393 2.547574 2.632226 10 C 2.021867 3.146951 4.036792 2.394133 2.458206 11 H 2.393944 3.447828 4.164724 3.108438 2.547442 12 C 2.677413 2.677338 3.480323 2.777616 3.479949 13 H 3.200250 3.200937 4.044530 2.922688 4.043262 14 C 3.146857 2.020130 2.457325 3.447777 4.036810 15 H 4.036593 2.457277 2.632513 4.164502 5.000272 16 H 3.447994 2.390646 2.544261 4.022557 4.165251 6 7 8 9 10 6 H 0.000000 7 C 2.126966 0.000000 8 H 3.056146 1.075812 0.000000 9 H 4.165347 3.479516 4.042366 0.000000 10 C 3.448243 2.676961 3.199294 1.076021 0.000000 11 H 4.022734 2.776929 2.921344 1.801604 1.074207 12 C 2.777205 2.879289 3.574093 2.130005 1.389063 13 H 2.923144 3.574683 4.424606 2.437244 2.121171 14 C 2.391321 2.676730 3.199921 3.378365 2.412226 15 H 2.545029 3.479770 4.043676 4.251372 3.378270 16 H 3.104790 2.776003 2.921344 3.756593 2.705340 11 12 13 14 15 11 H 0.000000 12 C 2.127089 0.000000 13 H 3.056219 1.075903 0.000000 14 C 2.705479 1.389325 2.121340 0.000000 15 H 3.756468 2.130171 2.437472 1.075963 0.000000 16 H 2.555855 2.127317 3.056445 1.074225 1.801525 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 0.976898 -1.206556 -0.257512 2 6 0 0.977942 1.205560 -0.256105 3 1 0 1.302519 2.124792 0.199339 4 1 0 0.822833 -1.277627 -1.318216 5 1 0 1.300009 -2.126531 0.197522 6 1 0 0.823785 1.277537 -1.316732 7 6 0 1.412379 -0.001098 0.277832 8 1 0 1.804124 -0.001941 1.279784 9 1 0 -1.302377 -2.125009 -0.197698 10 6 0 -0.978304 -1.205398 0.257399 11 1 0 -0.824088 -1.276809 1.318077 12 6 0 -1.412837 0.000631 -0.277550 13 1 0 -1.805334 0.000390 -1.279305 14 6 0 -0.976203 1.206827 0.255991 15 1 0 -1.299588 2.126361 -0.199613 16 1 0 -0.821134 1.279043 1.316509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913419 4.0323737 2.4713140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7541834296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321926 A.U. after 14 cycles Convg = 0.5504D-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 0.000153785 0.000092711 -0.000048186 2 6 -0.000176887 -0.000196370 0.000136821 3 1 -0.000002832 -0.000027171 -0.000004124 4 1 -0.000026734 -0.000108245 -0.000010910 5 1 -0.000025647 -0.000026926 0.000005955 6 1 -0.000045686 0.000084829 0.000036315 7 6 0.000061873 0.000084856 -0.000123557 8 1 0.000031821 -0.000003211 0.000004186 9 1 0.000029423 0.000000406 0.000011204 10 6 -0.000131310 -0.000127406 -0.000038396 11 1 0.000010990 0.000111217 -0.000024578 12 6 -0.000094945 0.000031355 -0.000042536 13 1 0.000033626 0.000028324 -0.000002339 14 6 0.000166815 0.000183705 0.000060884 15 1 0.000004590 0.000002828 0.000022054 16 1 0.000011120 -0.000130899 0.000017206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196370 RMS 0.000081896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209669 RMS 0.000044113 Search for a saddle point. Step number 18 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 Eigenvalues --- -0.01665 0.00209 0.00292 0.00640 0.00710 Eigenvalues --- 0.00930 0.01051 0.01180 0.01334 0.01431 Eigenvalues --- 0.01611 0.01967 0.02044 0.02105 0.02292 Eigenvalues --- 0.03150 0.04522 0.07663 0.08349 0.08868 Eigenvalues --- 0.10440 0.10588 0.10947 0.11079 0.11136 Eigenvalues --- 0.13131 0.14578 0.15482 0.27421 0.30229 Eigenvalues --- 0.31414 0.33753 0.34101 0.34465 0.35534 Eigenvalues --- 0.37253 0.37398 0.38141 0.38374 0.40153 Eigenvalues --- 0.43022 0.475141000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00604 0.00301 -0.08694 0.15505 0.38894 R6 R7 R8 R9 R10 1 0.29699 0.11239 0.03767 0.00466 0.00955 R11 R12 R13 R14 R15 1 0.09142 -0.05613 -0.00071 -0.33114 -0.17388 R16 R17 R18 R19 R20 1 -0.26480 0.07631 -0.14234 0.28563 -0.02030 R21 R22 R23 R24 R25 1 0.20629 0.05005 -0.25614 0.00029 -0.06032 R26 R27 R28 R29 R30 1 0.10755 -0.00543 0.02229 0.01456 -0.06915 R31 R32 R33 R34 R35 1 0.03752 0.04623 0.02048 -0.00699 -0.00428 R36 R37 R38 R39 R40 1 -0.00559 -0.08849 0.00017 0.09210 -0.00196 R41 A1 A2 A3 A4 1 0.01015 0.01885 0.05858 0.04118 -0.01895 A5 A6 A7 A8 A9 1 -0.03496 -0.05540 -0.00074 0.01715 -0.01331 A10 A11 A12 A13 A14 1 0.02062 0.04318 0.06532 0.00815 0.00161 A15 A16 A17 A18 D1 1 -0.01223 -0.03385 -0.04482 -0.02221 -0.09197 D2 D3 D4 D5 D6 1 -0.08482 0.13179 0.13893 0.15128 0.13810 D7 D8 D9 D10 D11 1 -0.05515 -0.06833 0.16617 0.17637 -0.07740 D12 D13 D14 D15 D16 1 -0.06720 0.12472 -0.06748 0.13088 -0.06132 RFO step: Lambda0=1.170655094D-07 Lambda=-5.47557672D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00422496 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02992 0.00007 0.00000 0.00032 0.00032 2.03024 R2 2.03338 -0.00002 0.00000 -0.00001 -0.00001 2.03337 R3 2.62486 0.00002 0.00000 0.00005 0.00006 2.62492 R4 4.64513 0.00000 0.00000 0.00887 0.00888 4.65401 R5 3.82078 0.00001 0.00000 0.00599 0.00600 3.82678 R6 4.52390 -0.00008 0.00000 -0.00310 -0.00310 4.52080 R7 5.05958 0.00003 0.00000 0.00598 0.00597 5.06555 R8 6.04760 0.00004 0.00000 0.00914 0.00913 6.05673 R9 2.03334 0.00001 0.00000 -0.00018 -0.00018 2.03316 R10 2.02992 0.00001 0.00000 0.00031 0.00031 2.03023 R11 2.62519 0.00021 0.00000 0.00037 0.00037 2.62556 R12 5.05944 -0.00003 0.00000 -0.00079 -0.00079 5.05865 R13 6.04889 -0.00006 0.00000 -0.00610 -0.00611 6.04279 R14 3.81749 -0.00007 0.00000 0.00483 0.00483 3.82233 R15 4.64358 -0.00006 0.00000 0.00095 0.00095 4.64454 R16 4.51767 0.00008 0.00000 0.01590 0.01589 4.53356 R17 6.57686 0.00002 0.00000 -0.00177 -0.00178 6.57508 R18 4.64367 -0.00006 0.00000 0.00217 0.00218 4.64585 R19 4.52425 -0.00007 0.00000 -0.00585 -0.00585 4.51840 R20 5.24893 -0.00001 0.00000 0.00065 0.00065 5.24958 R21 4.64534 0.00000 0.00000 0.00779 0.00780 4.65313 R22 5.24816 0.00003 0.00000 0.00036 0.00035 5.24851 R23 4.51894 0.00006 0.00000 0.01066 0.01066 4.52960 R24 2.03299 0.00002 0.00000 0.00034 0.00034 2.03333 R25 6.57533 0.00001 0.00000 0.01042 0.01041 6.58574 R26 5.05872 0.00003 0.00000 0.01001 0.01000 5.06873 R27 5.24764 0.00000 0.00000 0.00753 0.00753 5.25516 R28 5.44107 -0.00002 0.00000 0.00439 0.00439 5.44546 R29 6.75517 -0.00001 0.00000 0.00267 0.00267 6.75784 R30 5.05829 0.00000 0.00000 0.00329 0.00329 5.06157 R31 5.24589 0.00005 0.00000 0.00985 0.00985 5.25574 R32 6.04579 0.00005 0.00000 0.01630 0.01630 6.06209 R33 6.75406 0.00000 0.00000 0.00672 0.00672 6.76078 R34 6.04697 -0.00003 0.00000 0.00116 0.00116 6.04813 R35 2.03338 -0.00003 0.00000 0.00018 0.00018 2.03356 R36 2.02996 0.00005 0.00000 0.00015 0.00015 2.03011 R37 2.62495 0.00001 0.00000 0.00006 0.00007 2.62502 R38 2.03316 -0.00001 0.00000 -0.00009 -0.00008 2.03308 R39 2.62544 0.00012 0.00000 0.00000 0.00001 2.62545 R40 2.03328 0.00005 0.00000 0.00016 0.00016 2.03343 R41 2.02999 -0.00004 0.00000 -0.00023 -0.00022 2.02977 A1 1.98677 -0.00003 0.00000 -0.00029 -0.00029 1.98648 A2 2.07483 0.00003 0.00000 0.00060 0.00059 2.07542 A3 2.07701 0.00003 0.00000 0.00105 0.00105 2.07806 A4 1.98666 -0.00001 0.00000 -0.00028 -0.00028 1.98638 A5 2.07720 -0.00002 0.00000 -0.00103 -0.00103 2.07617 A6 2.07440 0.00002 0.00000 0.00040 0.00040 2.07480 A7 2.10324 0.00001 0.00000 -0.00001 -0.00001 2.10323 A8 2.06285 -0.00003 0.00000 0.00045 0.00045 2.06330 A9 2.06295 0.00002 0.00000 -0.00038 -0.00038 2.06257 A10 1.98673 -0.00003 0.00000 -0.00031 -0.00031 1.98642 A11 2.07708 0.00001 0.00000 0.00127 0.00128 2.07835 A12 2.07475 0.00004 0.00000 0.00037 0.00036 2.07512 A13 2.06292 -0.00004 0.00000 0.00035 0.00035 2.06327 A14 2.10317 0.00001 0.00000 0.00064 0.00063 2.10380 A15 2.06282 0.00004 0.00000 -0.00048 -0.00048 2.06234 A16 2.07704 0.00000 0.00000 -0.00079 -0.00079 2.07625 A17 2.07472 -0.00003 0.00000 -0.00028 -0.00028 2.07443 A18 1.98665 0.00000 0.00000 0.00002 0.00002 1.98666 D1 0.62439 -0.00004 0.00000 -0.00133 -0.00133 0.62306 D2 -2.87091 -0.00004 0.00000 -0.00121 -0.00121 -2.87212 D3 -3.10274 0.00002 0.00000 0.00107 0.00107 -3.10167 D4 -0.31486 0.00002 0.00000 0.00119 0.00120 -0.31367 D5 3.10373 0.00001 0.00000 -0.00086 -0.00086 3.10287 D6 0.31587 0.00002 0.00000 -0.00115 -0.00115 0.31472 D7 -0.62407 -0.00001 0.00000 -0.00262 -0.00262 -0.62670 D8 2.87125 0.00000 0.00000 -0.00291 -0.00291 2.86834 D9 -0.31441 0.00002 0.00000 -0.00024 -0.00023 -0.31464 D10 -3.10187 -0.00002 0.00000 -0.00172 -0.00172 -3.10359 D11 -2.87036 -0.00002 0.00000 -0.00258 -0.00258 -2.87294 D12 0.62536 -0.00006 0.00000 -0.00407 -0.00407 0.62130 D13 3.10300 0.00005 0.00000 0.00030 0.00030 3.10330 D14 -0.62453 0.00000 0.00000 -0.00162 -0.00163 -0.62616 D15 0.31552 0.00003 0.00000 -0.00135 -0.00135 0.31417 D16 2.87117 -0.00003 0.00000 -0.00327 -0.00327 2.86789 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.010562 0.001800 NO RMS Displacement 0.004231 0.001200 NO Predicted change in Energy=-2.680015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140150 -0.324406 0.094595 2 6 0 0.216562 -0.257798 2.504771 3 1 0 0.749001 0.010968 3.400226 4 1 0 -0.933295 -0.302754 0.055988 5 1 0 0.613267 -0.108284 -0.847346 6 1 0 -0.852190 -0.228693 2.610374 7 6 0 0.777505 0.048491 1.271107 8 1 0 1.830188 0.267791 1.232000 9 1 0 -0.222735 -2.609800 -0.748401 10 6 0 0.312829 -2.341430 0.145565 11 1 0 1.381153 -2.368810 0.035898 12 6 0 -0.242966 -2.644094 1.382125 13 1 0 -1.295746 -2.861100 1.427241 14 6 0 0.400635 -2.271451 2.555644 15 1 0 -0.069861 -2.487173 3.499027 16 1 0 1.473846 -2.299248 2.589592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412306 0.000000 3 H 3.377925 1.075903 0.000000 4 H 1.074357 2.705684 3.756657 0.000000 5 H 1.076011 3.378818 4.251413 1.801578 0.000000 6 H 2.706112 1.074350 1.801420 2.556746 3.757377 7 C 1.389048 1.389387 2.129641 2.127610 2.130585 8 H 2.121466 2.121316 2.436418 3.057019 2.438443 9 H 2.462793 4.038319 5.002380 2.544484 2.639370 10 C 2.025044 3.149070 4.039412 2.391036 2.462332 11 H 2.392304 3.450793 4.169132 3.102525 2.545535 12 C 2.680571 2.676921 3.479380 2.777961 3.483390 13 H 3.205083 3.197706 4.040103 2.925207 4.049206 14 C 3.148904 2.022688 2.458478 3.450133 4.037925 15 H 4.038790 2.457782 2.630780 4.167940 5.001673 16 H 3.450183 2.399057 2.553356 4.024857 4.165749 6 7 8 9 10 6 H 0.000000 7 C 2.127527 0.000000 8 H 3.056397 1.075994 0.000000 9 H 4.165003 3.485025 4.051791 0.000000 10 C 3.449088 2.682255 3.207921 1.076116 0.000000 11 H 4.024406 2.780912 2.929839 1.801570 1.074287 12 C 2.777393 2.881614 3.577650 2.130898 1.389098 13 H 2.919950 3.576096 4.427137 2.438836 2.121383 14 C 2.396961 2.678469 3.200532 3.379317 2.412694 15 H 2.549995 3.480122 4.042206 4.251947 3.378373 16 H 3.114173 2.781218 2.925701 3.757264 2.706107 11 12 13 14 15 11 H 0.000000 12 C 2.127409 0.000000 13 H 3.056791 1.075859 0.000000 14 C 2.705552 1.389328 2.121011 0.000000 15 H 3.756689 2.129757 2.436168 1.076046 0.000000 16 H 2.556323 2.127050 3.055713 1.074108 1.801505 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 0.979017 1.207279 0.253846 2 6 0 0.978225 -1.205022 0.259051 3 1 0 1.302671 -2.125061 -0.194635 4 1 0 0.822115 1.281595 1.314083 5 1 0 1.302049 2.126344 -0.203068 6 1 0 0.824713 -1.275142 1.320063 7 6 0 1.414378 0.000028 -0.277625 8 1 0 1.807790 -0.002589 -1.279115 9 1 0 -1.305925 2.124770 0.202820 10 6 0 -0.981299 1.206125 -0.254054 11 1 0 -0.826024 1.280272 -1.314471 12 6 0 -1.413113 -0.002093 0.278242 13 1 0 -1.804478 -0.005539 1.280387 14 6 0 -0.976859 -1.206558 -0.259512 15 1 0 -1.299106 -2.127164 0.194929 16 1 0 -0.825898 -1.276043 -1.320686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901692 4.0241496 2.4679168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6505930293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619313785 A.U. after 14 cycles Convg = 0.9153D-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 -0.000459315 0.000270798 0.000146698 2 6 0.000277618 -0.000517975 0.000309001 3 1 -0.000012609 0.000050395 0.000101708 4 1 0.000119411 0.000204157 0.000044810 5 1 0.000050517 -0.000114645 0.000057295 6 1 0.000080860 -0.000269150 -0.000020280 7 6 0.000034292 -0.000414761 -0.000623464 8 1 -0.000102374 -0.000069796 -0.000034339 9 1 -0.000053725 0.000197348 0.000144888 10 6 0.000388730 -0.000239259 0.000348962 11 1 -0.000045375 -0.000134733 0.000053904 12 6 0.000025714 0.000059172 -0.000704947 13 1 -0.000010137 0.000044314 -0.000065674 14 6 -0.000477763 0.000582318 0.000245193 15 1 0.000071456 -0.000052712 -0.000007452 16 1 0.000112701 0.000404530 0.000003696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704947 RMS 0.000259399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322787 RMS 0.000117382 Search for a saddle point. Step number 19 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 Eigenvalues --- -0.02290 0.00241 0.00499 0.00668 0.00918 Eigenvalues --- 0.01017 0.01082 0.01201 0.01357 0.01479 Eigenvalues --- 0.01793 0.02032 0.02043 0.02135 0.02432 Eigenvalues --- 0.03146 0.04542 0.07742 0.08370 0.08871 Eigenvalues --- 0.10455 0.10584 0.10946 0.11068 0.11133 Eigenvalues --- 0.13153 0.14585 0.15479 0.27601 0.30232 Eigenvalues --- 0.31419 0.33752 0.34115 0.34465 0.35557 Eigenvalues --- 0.37259 0.37402 0.38149 0.38371 0.40159 Eigenvalues --- 0.43027 0.474851000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00885 0.00233 -0.08357 0.23882 0.42386 R6 R7 R8 R9 R10 1 0.28099 0.16347 0.13482 0.00417 0.01287 R11 R12 R13 R14 R15 1 0.09469 -0.03918 -0.01925 -0.25091 -0.12441 R16 R17 R18 R19 R20 1 -0.11727 0.07539 -0.09754 0.24778 0.01005 R21 R22 R23 R24 R25 1 0.26593 0.05693 -0.15057 0.00229 0.04631 R26 R27 R28 R29 R30 1 0.19487 0.08499 0.07848 0.06986 -0.01027 R31 R32 R33 R34 R35 1 0.13605 0.20212 0.10383 0.03975 -0.00289 R36 R37 R38 R39 R40 1 -0.00711 -0.09059 0.00210 0.08988 -0.00151 R41 A1 A2 A3 A4 1 0.01760 0.01750 0.05116 0.04475 -0.02075 A5 A6 A7 A8 A9 1 -0.03633 -0.04975 -0.00381 0.02675 -0.01800 A10 A11 A12 A13 A14 1 0.01837 0.04153 0.05952 0.01601 0.00985 A15 A16 A17 A18 D1 1 -0.02162 -0.04187 -0.03433 -0.02470 -0.08125 D2 D3 D4 D5 D6 1 -0.06918 0.13381 0.14587 0.13282 0.11190 D7 D8 D9 D10 D11 1 -0.06890 -0.08981 0.15535 0.14630 -0.07103 D12 D13 D14 D15 D16 1 -0.08008 0.12029 -0.07188 0.10384 -0.08834 RFO step: Lambda0=5.335338721D-06 Lambda=-2.40984581D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00357030 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03024 -0.00022 0.00000 -0.00023 -0.00023 2.03001 R2 2.03337 -0.00004 0.00000 -0.00002 -0.00002 2.03335 R3 2.62492 -0.00012 0.00000 -0.00012 -0.00012 2.62480 R4 4.65401 0.00002 0.00000 -0.00989 -0.00989 4.64412 R5 3.82678 0.00013 0.00000 -0.00797 -0.00796 3.81881 R6 4.52080 0.00019 0.00000 -0.00252 -0.00252 4.51828 R7 5.06555 -0.00010 0.00000 -0.00616 -0.00616 5.05938 R8 6.05673 -0.00012 0.00000 -0.00723 -0.00723 6.04950 R9 2.03316 0.00005 0.00000 0.00008 0.00008 2.03325 R10 2.03023 0.00005 0.00000 -0.00024 -0.00024 2.02999 R11 2.62556 0.00028 0.00000 0.00004 0.00005 2.62561 R12 5.05865 0.00004 0.00000 -0.00206 -0.00206 5.05659 R13 6.04279 0.00009 0.00000 0.00273 0.00273 6.04552 R14 3.82233 -0.00022 0.00000 -0.00855 -0.00855 3.81378 R15 4.64454 -0.00004 0.00000 -0.00495 -0.00495 4.63959 R16 4.53356 -0.00032 0.00000 -0.01503 -0.01503 4.51853 R17 6.57508 0.00015 0.00000 -0.00169 -0.00169 6.57338 R18 4.64585 -0.00013 0.00000 -0.00718 -0.00717 4.63868 R19 4.51840 0.00022 0.00000 0.00190 0.00190 4.52030 R20 5.24958 -0.00005 0.00000 -0.00092 -0.00092 5.24867 R21 4.65313 -0.00001 0.00000 -0.00979 -0.00979 4.64335 R22 5.24851 0.00002 0.00000 0.00080 0.00080 5.24931 R23 4.52960 -0.00027 0.00000 -0.00861 -0.00861 4.52099 R24 2.03333 -0.00002 0.00000 -0.00038 -0.00038 2.03295 R25 6.58574 -0.00019 0.00000 -0.01087 -0.01088 6.57487 R26 5.06873 -0.00011 0.00000 -0.01109 -0.01109 5.05764 R27 5.25516 -0.00011 0.00000 -0.01051 -0.01052 5.24465 R28 5.44546 -0.00004 0.00000 -0.00612 -0.00611 5.43935 R29 6.75784 0.00000 0.00000 -0.00347 -0.00347 6.75437 R30 5.06157 0.00004 0.00000 -0.00720 -0.00720 5.05437 R31 5.25574 -0.00003 0.00000 -0.01145 -0.01145 5.24429 R32 6.06209 -0.00013 0.00000 -0.01785 -0.01785 6.04424 R33 6.76078 -0.00006 0.00000 -0.01028 -0.01029 6.75049 R34 6.04813 0.00006 0.00000 -0.00827 -0.00826 6.03987 R35 2.03356 0.00000 0.00000 -0.00019 -0.00019 2.03338 R36 2.03011 -0.00012 0.00000 -0.00006 -0.00006 2.03005 R37 2.62502 -0.00032 0.00000 0.00003 0.00004 2.62505 R38 2.03308 0.00002 0.00000 0.00007 0.00008 2.03315 R39 2.62545 0.00022 0.00000 0.00035 0.00035 2.62580 R40 2.03343 0.00000 0.00000 -0.00012 -0.00012 2.03331 R41 2.02977 0.00029 0.00000 0.00008 0.00008 2.02985 A1 1.98648 0.00005 0.00000 0.00009 0.00009 1.98657 A2 2.07542 -0.00004 0.00000 -0.00028 -0.00028 2.07514 A3 2.07806 0.00000 0.00000 -0.00059 -0.00059 2.07747 A4 1.98638 -0.00002 0.00000 0.00007 0.00007 1.98645 A5 2.07617 0.00006 0.00000 0.00033 0.00033 2.07650 A6 2.07480 -0.00004 0.00000 -0.00036 -0.00036 2.07445 A7 2.10323 -0.00003 0.00000 0.00000 0.00000 2.10323 A8 2.06330 0.00007 0.00000 -0.00053 -0.00053 2.06277 A9 2.06257 -0.00004 0.00000 0.00000 -0.00001 2.06256 A10 1.98642 0.00006 0.00000 -0.00001 -0.00001 1.98641 A11 2.07835 -0.00009 0.00000 -0.00079 -0.00079 2.07757 A12 2.07512 0.00002 0.00000 0.00001 0.00001 2.07513 A13 2.06327 0.00003 0.00000 -0.00025 -0.00025 2.06302 A14 2.10380 0.00003 0.00000 -0.00084 -0.00085 2.10295 A15 2.06234 -0.00007 0.00000 0.00049 0.00049 2.06283 A16 2.07625 -0.00001 0.00000 0.00025 0.00025 2.07650 A17 2.07443 0.00007 0.00000 -0.00011 -0.00011 2.07432 A18 1.98666 -0.00005 0.00000 -0.00025 -0.00025 1.98641 D1 0.62306 0.00005 0.00000 0.00105 0.00105 0.62412 D2 -2.87212 0.00006 0.00000 -0.00064 -0.00064 -2.87276 D3 -3.10167 0.00009 0.00000 -0.00035 -0.00035 -3.10202 D4 -0.31367 0.00010 0.00000 -0.00204 -0.00204 -0.31571 D5 3.10287 0.00007 0.00000 0.00031 0.00031 3.10318 D6 0.31472 0.00004 0.00000 0.00210 0.00210 0.31682 D7 -0.62670 0.00008 0.00000 0.00043 0.00043 -0.62627 D8 2.86834 0.00004 0.00000 0.00222 0.00222 2.87056 D9 -0.31464 0.00008 0.00000 0.00042 0.00042 -0.31422 D10 -3.10359 0.00009 0.00000 0.00224 0.00224 -3.10134 D11 -2.87294 0.00007 0.00000 0.00187 0.00187 -2.87107 D12 0.62130 0.00008 0.00000 0.00370 0.00370 0.62499 D13 3.10330 0.00009 0.00000 -0.00044 -0.00044 3.10286 D14 -0.62616 0.00010 0.00000 -0.00073 -0.00073 -0.62689 D15 0.31417 0.00009 0.00000 0.00153 0.00153 0.31570 D16 2.86789 0.00010 0.00000 0.00124 0.00124 2.86913 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.011946 0.001800 NO RMS Displacement 0.003569 0.001200 NO Predicted change in Energy=-9.400777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137335 -0.326424 0.095090 2 6 0 0.218296 -0.259435 2.505072 3 1 0 0.752474 0.008760 3.399717 4 1 0 -0.935996 -0.301939 0.058445 5 1 0 0.609394 -0.110751 -0.847473 6 1 0 -0.850136 -0.228794 2.612168 7 6 0 0.777473 0.045641 1.270280 8 1 0 1.830580 0.261470 1.228924 9 1 0 -0.218975 -2.606914 -0.748721 10 6 0 0.315217 -2.338764 0.146012 11 1 0 1.383670 -2.366059 0.037891 12 6 0 -0.242477 -2.643683 1.381184 13 1 0 -1.295061 -2.862340 1.423775 14 6 0 0.398179 -2.268925 2.555861 15 1 0 -0.073075 -2.485619 3.498570 16 1 0 1.471444 -2.294015 2.591609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412272 0.000000 3 H 3.378062 1.075948 0.000000 4 H 1.074236 2.705583 3.756536 0.000000 5 H 1.076002 3.378554 4.251280 1.801520 0.000000 6 H 2.705608 1.074224 1.801395 2.556213 3.756765 7 C 1.388985 1.389411 2.129904 2.127282 2.130161 8 H 2.120914 2.121168 2.436907 3.056369 2.437472 9 H 2.457562 4.035967 4.999500 2.545299 2.631878 10 C 2.020829 3.146136 4.035921 2.392041 2.457152 11 H 2.390969 3.447165 4.164138 3.105135 2.543577 12 C 2.677309 2.675831 3.478485 2.777475 3.479704 13 H 3.201256 3.199151 4.042272 2.923817 4.044350 14 C 3.145910 2.018164 2.454683 3.447629 4.035470 15 H 4.036096 2.455164 2.629302 4.165039 4.999385 16 H 3.447299 2.391105 2.544156 4.022568 4.163780 6 7 8 9 10 6 H 0.000000 7 C 2.127226 0.000000 8 H 3.056135 1.075791 0.000000 9 H 4.165261 3.479270 4.042200 0.000000 10 C 3.448471 2.676387 3.198474 1.076017 0.000000 11 H 4.023021 2.775348 2.919280 1.801454 1.074256 12 C 2.777816 2.878378 3.572206 2.130351 1.389118 13 H 2.923321 3.574258 4.423323 2.437815 2.121275 14 C 2.392405 2.674659 3.196159 3.378665 2.412288 15 H 2.546133 3.477929 4.040011 4.251526 3.378162 16 H 3.107297 2.775158 2.918286 3.756757 2.705514 11 12 13 14 15 11 H 0.000000 12 C 2.127408 0.000000 13 H 3.056562 1.075899 0.000000 14 C 2.705698 1.389515 2.121514 0.000000 15 H 3.756687 2.130024 2.437199 1.075981 0.000000 16 H 2.556242 2.127186 3.056203 1.074153 1.801340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976274 1.207134 -0.256555 2 6 0 -0.977225 -1.205138 -0.257277 3 1 0 -1.301788 -2.124318 0.198169 4 1 0 -0.821787 1.279344 -1.317168 5 1 0 -1.298611 2.126961 0.199294 6 1 0 -0.824937 -1.276867 -1.318229 7 6 0 -1.411781 0.001255 0.277738 8 1 0 -1.802212 0.001086 1.280180 9 1 0 1.302922 2.124515 -0.199204 10 6 0 0.978404 1.205248 0.256261 11 1 0 0.822781 1.277909 1.316698 12 6 0 1.412568 -0.001578 -0.277331 13 1 0 1.805739 -0.002585 -1.278817 14 6 0 0.974305 -1.207037 0.257034 15 1 0 1.297518 -2.127008 -0.197854 16 1 0 0.820396 -1.278332 1.317709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909377 4.0362996 2.4726521 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7902371616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322623 A.U. after 13 cycles Convg = 0.8889D-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 -0.000039129 0.000355920 0.000087426 2 6 0.000041907 -0.000322130 0.000175282 3 1 -0.000014468 0.000060731 0.000051371 4 1 0.000006676 0.000017307 0.000019376 5 1 0.000012932 -0.000013057 0.000023446 6 1 -0.000036461 -0.000044549 0.000013578 7 6 0.000004645 0.000114039 -0.000379351 8 1 0.000043035 0.000047198 -0.000011491 9 1 -0.000016818 0.000002412 0.000038231 10 6 0.000045083 -0.000393362 0.000133897 11 1 -0.000024541 -0.000051868 0.000024581 12 6 -0.000072829 -0.000018573 -0.000396320 13 1 0.000033001 0.000043970 -0.000011261 14 6 -0.000093911 0.000262829 0.000168831 15 1 0.000026866 -0.000056237 0.000034805 16 1 0.000084012 -0.000004630 0.000027598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396320 RMS 0.000137722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000224540 RMS 0.000058919 Search for a saddle point. Step number 20 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 Eigenvalues --- -0.03354 0.00442 0.00613 0.00683 0.00972 Eigenvalues --- 0.01017 0.01090 0.01208 0.01363 0.01554 Eigenvalues --- 0.01885 0.02042 0.02068 0.02205 0.02862 Eigenvalues --- 0.03181 0.04542 0.07793 0.08382 0.08877 Eigenvalues --- 0.10450 0.10581 0.10952 0.11064 0.11142 Eigenvalues --- 0.13175 0.14578 0.15482 0.27847 0.30235 Eigenvalues --- 0.31413 0.33744 0.34120 0.34464 0.35562 Eigenvalues --- 0.37247 0.37401 0.38152 0.38368 0.40157 Eigenvalues --- 0.43015 0.473701000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00616 0.00099 0.09698 -0.18807 -0.34151 R6 R7 R8 R9 R10 1 -0.13816 -0.13662 -0.17137 -0.00346 -0.01954 R11 R12 R13 R14 R15 1 -0.11786 0.11967 0.08943 0.38038 0.22460 R16 R17 R18 R19 R20 1 0.13403 0.00305 0.23723 -0.15006 0.00018 R21 R22 R23 R24 R25 1 -0.18763 -0.09091 0.12382 0.00028 -0.00347 R26 R27 R28 R29 R30 1 -0.13097 0.01552 -0.03106 -0.06104 0.11641 R31 R32 R33 R34 R35 1 -0.08473 -0.10557 0.00585 0.15468 0.00533 R36 R37 R38 R39 R40 1 0.01064 0.10048 0.00005 -0.11373 -0.00234 R41 A1 A2 A3 A4 1 -0.01711 -0.00918 -0.05436 -0.05375 0.03211 A5 A6 A7 A8 A9 1 0.05461 0.05379 0.00916 -0.02338 0.02801 A10 A11 A12 A13 A14 1 -0.00920 -0.05063 -0.05716 -0.02299 0.00339 A15 A16 A17 A18 D1 1 0.01875 0.05612 0.05101 0.03494 0.06585 D2 D3 D4 D5 D6 1 0.11458 -0.15290 -0.10417 -0.12673 -0.16524 D7 D8 D9 D10 D11 1 0.14024 0.10172 -0.15408 -0.15511 0.06405 D12 D13 D14 D15 D16 1 0.06303 -0.12771 0.14284 -0.12046 0.15009 RFO step: Lambda0=2.409965805D-06 Lambda=-2.06222430D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106628 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 -0.00003 0.00000 -0.00001 -0.00001 2.03000 R2 2.03335 -0.00005 0.00000 -0.00005 -0.00005 2.03330 R3 2.62480 -0.00012 0.00000 0.00037 0.00037 2.62517 R4 4.64412 0.00008 0.00000 -0.00065 -0.00065 4.64347 R5 3.81881 0.00012 0.00000 -0.00041 -0.00041 3.81841 R6 4.51828 0.00007 0.00000 0.00212 0.00212 4.52040 R7 5.05938 -0.00001 0.00000 -0.00101 -0.00101 5.05837 R8 6.04950 -0.00002 0.00000 -0.00318 -0.00318 6.04632 R9 2.03325 0.00002 0.00000 0.00009 0.00009 2.03334 R10 2.02999 0.00006 0.00000 -0.00002 -0.00002 2.02997 R11 2.62561 0.00022 0.00000 -0.00033 -0.00033 2.62527 R12 5.05659 0.00000 0.00000 0.00201 0.00201 5.05860 R13 6.04552 -0.00002 0.00000 0.00109 0.00109 6.04661 R14 3.81378 -0.00012 0.00000 0.00478 0.00478 3.81856 R15 4.63959 -0.00003 0.00000 0.00443 0.00443 4.64402 R16 4.51853 -0.00003 0.00000 0.00236 0.00236 4.52089 R17 6.57338 0.00009 0.00000 0.00233 0.00233 6.57572 R18 4.63868 -0.00006 0.00000 0.00521 0.00521 4.64388 R19 4.52030 0.00006 0.00000 0.00041 0.00041 4.52071 R20 5.24867 -0.00004 0.00000 -0.00134 -0.00134 5.24732 R21 4.64335 0.00006 0.00000 -0.00008 -0.00008 4.64326 R22 5.24931 0.00001 0.00000 -0.00127 -0.00127 5.24804 R23 4.52099 -0.00005 0.00000 0.00025 0.00025 4.52124 R24 2.03295 0.00000 0.00000 0.00009 0.00009 2.03304 R25 6.57487 -0.00005 0.00000 0.00031 0.00031 6.57518 R26 5.05764 0.00001 0.00000 0.00056 0.00056 5.05820 R27 5.24465 -0.00001 0.00000 0.00217 0.00217 5.24682 R28 5.43935 0.00001 0.00000 0.00080 0.00080 5.44015 R29 6.75437 0.00000 0.00000 -0.00087 -0.00087 6.75350 R30 5.05437 0.00005 0.00000 0.00394 0.00394 5.05831 R31 5.24429 0.00007 0.00000 0.00316 0.00316 5.24745 R32 6.04424 0.00003 0.00000 0.00159 0.00159 6.04583 R33 6.75049 0.00001 0.00000 0.00263 0.00263 6.75312 R34 6.03987 0.00004 0.00000 0.00626 0.00626 6.04612 R35 2.03338 -0.00003 0.00000 -0.00004 -0.00004 2.03333 R36 2.03005 -0.00006 0.00000 -0.00004 -0.00004 2.03000 R37 2.62505 -0.00020 0.00000 0.00012 0.00012 2.62517 R38 2.03315 -0.00002 0.00000 -0.00005 -0.00005 2.03310 R39 2.62580 0.00018 0.00000 -0.00054 -0.00054 2.62526 R40 2.03331 0.00004 0.00000 0.00001 0.00001 2.03332 R41 2.02985 0.00008 0.00000 0.00011 0.00011 2.02997 A1 1.98657 0.00001 0.00000 0.00004 0.00004 1.98661 A2 2.07514 0.00000 0.00000 -0.00029 -0.00029 2.07486 A3 2.07747 0.00001 0.00000 -0.00030 -0.00030 2.07717 A4 1.98645 -0.00002 0.00000 0.00015 0.00015 1.98660 A5 2.07650 0.00001 0.00000 0.00055 0.00055 2.07705 A6 2.07445 -0.00001 0.00000 0.00029 0.00029 2.07473 A7 2.10323 -0.00001 0.00000 0.00006 0.00006 2.10329 A8 2.06277 0.00001 0.00000 -0.00002 -0.00002 2.06274 A9 2.06256 0.00000 0.00000 0.00031 0.00031 2.06287 A10 1.98641 0.00003 0.00000 0.00022 0.00022 1.98663 A11 2.07757 -0.00002 0.00000 -0.00046 -0.00046 2.07711 A12 2.07513 -0.00001 0.00000 -0.00024 -0.00024 2.07489 A13 2.06302 0.00000 0.00000 -0.00028 -0.00028 2.06274 A14 2.10295 0.00001 0.00000 0.00043 0.00043 2.10338 A15 2.06283 0.00000 0.00000 -0.00008 -0.00008 2.06275 A16 2.07650 0.00000 0.00000 0.00037 0.00037 2.07687 A17 2.07432 -0.00001 0.00000 0.00050 0.00050 2.07482 A18 1.98641 -0.00001 0.00000 0.00025 0.00025 1.98666 D1 0.62412 0.00001 0.00000 0.00026 0.00026 0.62438 D2 -2.87276 0.00000 0.00000 0.00142 0.00142 -2.87134 D3 -3.10202 0.00006 0.00000 -0.00072 -0.00072 -3.10274 D4 -0.31571 0.00005 0.00000 0.00043 0.00043 -0.31527 D5 3.10318 0.00004 0.00000 -0.00026 -0.00026 3.10292 D6 0.31682 0.00006 0.00000 -0.00135 -0.00135 0.31548 D7 -0.62627 0.00001 0.00000 0.00158 0.00158 -0.62469 D8 2.87056 0.00002 0.00000 0.00049 0.00049 2.87106 D9 -0.31422 0.00004 0.00000 -0.00100 -0.00100 -0.31522 D10 -3.10134 0.00002 0.00000 -0.00121 -0.00121 -3.10256 D11 -2.87107 0.00002 0.00000 -0.00020 -0.00020 -2.87126 D12 0.62499 0.00000 0.00000 -0.00041 -0.00041 0.62458 D13 3.10286 0.00008 0.00000 -0.00013 -0.00013 3.10273 D14 -0.62689 0.00004 0.00000 0.00200 0.00200 -0.62490 D15 0.31570 0.00006 0.00000 -0.00030 -0.00031 0.31539 D16 2.86913 0.00002 0.00000 0.00182 0.00182 2.87095 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003611 0.001800 NO RMS Displacement 0.001066 0.001200 YES Predicted change in Energy= 1.739978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136966 -0.326735 0.095106 2 6 0 0.219017 -0.258355 2.505074 3 1 0 0.753191 0.010064 3.399714 4 1 0 -0.936380 -0.302276 0.059054 5 1 0 0.608534 -0.110664 -0.847584 6 1 0 -0.849421 -0.229507 2.612508 7 6 0 0.777507 0.046186 1.270037 8 1 0 1.830355 0.263381 1.227946 9 1 0 -0.218353 -2.607020 -0.748679 10 6 0 0.315822 -2.338774 0.146008 11 1 0 1.384280 -2.367101 0.038448 12 6 0 -0.242557 -2.643546 1.380980 13 1 0 -1.295387 -2.861006 1.422924 14 6 0 0.397764 -2.270481 2.556040 15 1 0 -0.074078 -2.486921 3.498520 16 1 0 1.471082 -2.295036 2.592311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412334 0.000000 3 H 3.378402 1.075998 0.000000 4 H 1.074229 2.705528 3.756622 0.000000 5 H 1.075978 3.378439 4.251475 1.801518 0.000000 6 H 2.705499 1.074214 1.801514 2.555970 3.756594 7 C 1.389182 1.389235 2.130122 2.127278 2.130135 8 H 2.121115 2.121243 2.437422 3.056321 2.437331 9 H 2.457219 4.036636 5.000219 2.545553 2.631599 10 C 2.020614 3.146856 4.036698 2.392257 2.457108 11 H 2.392091 3.448027 4.165008 3.106346 2.545259 12 C 2.676775 2.676897 3.479720 2.776765 3.479417 13 H 3.199573 3.199728 4.043194 2.921664 4.042833 14 C 3.146802 2.020693 2.457438 3.448000 4.036570 15 H 4.036604 2.457508 2.632313 4.164872 5.000118 16 H 3.448204 2.392352 2.545732 4.022978 4.165135 6 7 8 9 10 6 H 0.000000 7 C 2.127236 0.000000 8 H 3.056330 1.075841 0.000000 9 H 4.165141 3.479433 4.042703 0.000000 10 C 3.448249 2.676682 3.199314 1.075994 0.000000 11 H 4.022999 2.776498 2.921185 1.801544 1.074232 12 C 2.777145 2.878802 3.573599 2.130110 1.389182 13 H 2.922120 3.573798 4.423807 2.437288 2.121140 14 C 2.392537 2.676744 3.199470 3.378465 2.412392 15 H 2.545996 3.479651 4.043084 4.251346 3.378358 16 H 3.106695 2.776828 2.921654 3.756826 2.705723 11 12 13 14 15 11 H 0.000000 12 C 2.127302 0.000000 13 H 3.056360 1.075872 0.000000 14 C 2.705702 1.389228 2.121187 0.000000 15 H 3.756762 2.129998 2.437137 1.075987 0.000000 16 H 2.556354 2.127285 3.056328 1.074212 1.801542 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 0.976887 -1.206344 -0.256811 2 6 0 0.977478 1.205990 -0.256750 3 1 0 1.301492 2.125440 0.198661 4 1 0 0.822500 -1.278110 -1.317463 5 1 0 1.300229 -2.126036 0.198540 6 1 0 0.823443 1.277860 -1.317430 7 6 0 1.412312 -0.000327 0.277751 8 1 0 1.803983 -0.000530 1.279762 9 1 0 -1.301217 -2.125467 -0.198691 10 6 0 -0.977375 -1.205975 0.256748 11 1 0 -0.822819 -1.277956 1.317364 12 6 0 -1.412416 0.000274 -0.277602 13 1 0 -1.804341 0.000323 -1.279548 14 6 0 -0.976891 1.206416 0.256713 15 1 0 -1.300636 2.125878 -0.198838 16 1 0 -0.822610 1.278398 1.317349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906808 4.0336580 2.4716252 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7605076405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322420 A.U. after 13 cycles Convg = 0.9338D-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 -0.000023324 -0.000034643 -0.000019721 2 6 0.000021990 -0.000037504 0.000007466 3 1 -0.000006866 -0.000011260 -0.000001378 4 1 -0.000004524 0.000016469 -0.000001338 5 1 0.000000164 0.000011148 -0.000004074 6 1 -0.000018297 -0.000005922 0.000007533 7 6 0.000022437 0.000070117 -0.000002993 8 1 0.000008979 0.000001627 0.000009621 9 1 0.000009715 -0.000006090 0.000002570 10 6 0.000023667 0.000025438 -0.000031664 11 1 0.000000607 -0.000024884 -0.000000961 12 6 -0.000063005 -0.000047522 0.000001013 13 1 0.000011915 0.000003156 0.000000928 14 6 -0.000017020 0.000031002 0.000011651 15 1 0.000016487 0.000013302 0.000014771 16 1 0.000017075 -0.000004434 0.000006578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070117 RMS 0.000021640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033807 RMS 0.000010807 Search for a saddle point. Step number 21 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 Eigenvalues --- -0.03383 0.00393 0.00620 0.00684 0.00968 Eigenvalues --- 0.01004 0.01128 0.01238 0.01371 0.01539 Eigenvalues --- 0.01916 0.02040 0.02070 0.02393 0.02864 Eigenvalues --- 0.03194 0.04659 0.07810 0.08387 0.08918 Eigenvalues --- 0.10479 0.10580 0.10954 0.11067 0.11159 Eigenvalues --- 0.13179 0.14580 0.15478 0.27830 0.30231 Eigenvalues --- 0.31419 0.33747 0.34124 0.34465 0.35565 Eigenvalues --- 0.37251 0.37411 0.38169 0.38385 0.40163 Eigenvalues --- 0.43020 0.473111000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00368 0.00283 0.10196 -0.19386 -0.35565 R6 R7 R8 R9 R10 1 -0.12408 -0.13903 -0.17722 -0.00316 -0.01499 R11 R12 R13 R14 R15 1 -0.12078 0.11481 0.08227 0.36925 0.20194 R16 R17 R18 R19 R20 1 0.13756 -0.00688 0.21618 -0.14381 0.00299 R21 R22 R23 R24 R25 1 -0.18817 -0.09889 0.11477 -0.00096 0.00344 R26 R27 R28 R29 R30 1 -0.13040 0.03040 -0.01310 -0.04981 0.12193 R31 R32 R33 R34 R35 1 -0.07387 -0.10304 0.02459 0.15451 0.00652 R36 R37 R38 R39 R40 1 0.00752 0.10932 -0.00494 -0.10729 0.00157 R41 A1 A2 A3 A4 1 -0.01363 -0.00937 -0.06302 -0.05812 0.02618 A5 A6 A7 A8 A9 1 0.05668 0.05616 0.00159 -0.01584 0.02338 A10 A11 A12 A13 A14 1 -0.01199 -0.05097 -0.06666 -0.01543 -0.01038 A15 A16 A17 A18 D1 1 0.02334 0.07633 0.04592 0.01974 0.08837 D2 D3 D4 D5 D6 1 0.12177 -0.15415 -0.12076 -0.13793 -0.16355 D7 D8 D9 D10 D11 1 0.12543 0.09981 -0.16922 -0.16615 0.07254 D12 D13 D14 D15 D16 1 0.07561 -0.12909 0.13756 -0.11834 0.14832 RFO step: Lambda0=6.414428017D-12 Lambda=-1.47879201D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033571 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 0.00000 0.00000 -0.00001 -0.00001 2.02999 R2 2.03330 0.00001 0.00000 0.00002 0.00002 2.03333 R3 2.62517 0.00002 0.00000 0.00009 0.00009 2.62526 R4 4.64347 -0.00001 0.00000 -0.00024 -0.00024 4.64323 R5 3.81841 -0.00001 0.00000 -0.00056 -0.00056 3.81785 R6 4.52040 0.00002 0.00000 0.00055 0.00055 4.52095 R7 5.05837 0.00001 0.00000 -0.00051 -0.00051 5.05786 R8 6.04632 0.00000 0.00000 -0.00107 -0.00107 6.04524 R9 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R11 2.62527 0.00001 0.00000 -0.00006 -0.00006 2.62521 R12 5.05860 0.00000 0.00000 -0.00078 -0.00078 5.05783 R13 6.04661 0.00000 0.00000 -0.00127 -0.00127 6.04534 R14 3.81856 -0.00001 0.00000 -0.00072 -0.00072 3.81783 R15 4.64402 -0.00002 0.00000 -0.00119 -0.00119 4.64283 R16 4.52089 0.00000 0.00000 0.00005 0.00005 4.52094 R17 6.57572 0.00000 0.00000 -0.00094 -0.00094 6.57478 R18 4.64388 -0.00002 0.00000 -0.00110 -0.00110 4.64278 R19 4.52071 0.00001 0.00000 -0.00024 -0.00024 4.52047 R20 5.24732 0.00000 0.00000 -0.00049 -0.00049 5.24684 R21 4.64326 0.00000 0.00000 0.00004 0.00004 4.64330 R22 5.24804 0.00000 0.00000 -0.00114 -0.00114 5.24690 R23 4.52124 -0.00001 0.00000 -0.00093 -0.00093 4.52031 R24 2.03304 0.00000 0.00000 0.00000 0.00000 2.03304 R25 6.57518 0.00001 0.00000 0.00027 0.00027 6.57544 R26 5.05820 0.00000 0.00000 0.00010 0.00010 5.05830 R27 5.24682 0.00001 0.00000 0.00098 0.00098 5.24780 R28 5.44015 0.00001 0.00000 0.00018 0.00018 5.44033 R29 6.75350 0.00001 0.00000 -0.00050 -0.00050 6.75300 R30 5.05831 0.00001 0.00000 0.00014 0.00014 5.05846 R31 5.24745 0.00001 0.00000 0.00074 0.00074 5.24818 R32 6.04583 0.00000 0.00000 0.00027 0.00027 6.04610 R33 6.75312 0.00002 0.00000 0.00041 0.00041 6.75353 R34 6.04612 0.00000 0.00000 0.00023 0.00023 6.04635 R35 2.03333 0.00000 0.00000 0.00004 0.00004 2.03337 R36 2.03000 -0.00001 0.00000 -0.00006 -0.00006 2.02994 R37 2.62517 0.00003 0.00000 0.00014 0.00014 2.62531 R38 2.03310 -0.00001 0.00000 -0.00012 -0.00012 2.03298 R39 2.62526 0.00003 0.00000 0.00006 0.00006 2.62532 R40 2.03332 0.00001 0.00000 0.00006 0.00006 2.03338 R41 2.02997 0.00001 0.00000 -0.00001 -0.00001 2.02996 A1 1.98661 0.00000 0.00000 -0.00009 -0.00009 1.98652 A2 2.07486 0.00000 0.00000 -0.00019 -0.00019 2.07467 A3 2.07717 0.00000 0.00000 -0.00014 -0.00014 2.07703 A4 1.98660 -0.00001 0.00000 -0.00009 -0.00009 1.98651 A5 2.07705 0.00000 0.00000 0.00004 0.00004 2.07709 A6 2.07473 0.00001 0.00000 0.00006 0.00006 2.07479 A7 2.10329 0.00000 0.00000 -0.00023 -0.00023 2.10306 A8 2.06274 0.00001 0.00000 0.00008 0.00008 2.06282 A9 2.06287 -0.00001 0.00000 -0.00003 -0.00003 2.06284 A10 1.98663 0.00000 0.00000 -0.00009 -0.00009 1.98654 A11 2.07711 0.00000 0.00000 -0.00005 -0.00005 2.07706 A12 2.07489 -0.00001 0.00000 -0.00025 -0.00025 2.07464 A13 2.06274 0.00001 0.00000 0.00006 0.00006 2.06280 A14 2.10338 -0.00001 0.00000 -0.00022 -0.00022 2.10316 A15 2.06275 0.00001 0.00000 0.00007 0.00007 2.06282 A16 2.07687 0.00003 0.00000 0.00035 0.00035 2.07722 A17 2.07482 -0.00001 0.00000 -0.00014 -0.00014 2.07469 A18 1.98666 -0.00002 0.00000 -0.00020 -0.00020 1.98646 D1 0.62438 0.00001 0.00000 0.00083 0.00083 0.62521 D2 -2.87134 0.00000 0.00000 0.00025 0.00025 -2.87109 D3 -3.10274 0.00000 0.00000 0.00003 0.00003 -3.10271 D4 -0.31527 -0.00001 0.00000 -0.00055 -0.00055 -0.31582 D5 3.10292 0.00000 0.00000 -0.00054 -0.00054 3.10238 D6 0.31548 0.00000 0.00000 0.00002 0.00002 0.31550 D7 -0.62469 0.00000 0.00000 -0.00055 -0.00055 -0.62524 D8 2.87106 0.00000 0.00000 0.00001 0.00001 2.87106 D9 -0.31522 -0.00001 0.00000 -0.00065 -0.00065 -0.31586 D10 -3.10256 -0.00002 0.00000 -0.00035 -0.00035 -3.10291 D11 -2.87126 0.00001 0.00000 0.00010 0.00010 -2.87117 D12 0.62458 0.00000 0.00000 0.00039 0.00039 0.62497 D13 3.10273 0.00001 0.00000 -0.00016 -0.00016 3.10257 D14 -0.62490 0.00001 0.00000 -0.00019 -0.00019 -0.62509 D15 0.31539 0.00000 0.00000 0.00014 0.00014 0.31553 D16 2.87095 0.00000 0.00000 0.00010 0.00010 2.87105 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001170 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-7.393686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,5) 1.076 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4572 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0206 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3921 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,13) 3.1996 -DE/DX = 0.0 ! ! R9 R(2,3) 1.076 -DE/DX = 0.0 ! ! R10 R(2,6) 1.0742 -DE/DX = 0.0 ! ! R11 R(2,7) 1.3892 -DE/DX = 0.0 ! ! R12 R(2,12) 2.6769 -DE/DX = 0.0 ! ! R13 R(2,13) 3.1997 -DE/DX = 0.0 ! ! R14 R(2,14) 2.0207 -DE/DX = 0.0 ! ! R15 R(2,15) 2.4575 -DE/DX = 0.0 ! ! R16 R(2,16) 2.3924 -DE/DX = 0.0 ! ! R17 R(3,12) 3.4797 -DE/DX = 0.0 ! ! R18 R(3,14) 2.4574 -DE/DX = 0.0 ! ! R19 R(4,10) 2.3923 -DE/DX = 0.0 ! ! R20 R(4,12) 2.7768 -DE/DX = 0.0 ! ! R21 R(5,10) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,12) 2.7771 -DE/DX = 0.0 ! ! R23 R(6,14) 2.3925 -DE/DX = 0.0 ! ! R24 R(7,8) 1.0758 -DE/DX = 0.0 ! ! R25 R(7,9) 3.4794 -DE/DX = 0.0 ! ! R26 R(7,10) 2.6767 -DE/DX = 0.0 ! ! R27 R(7,11) 2.7765 -DE/DX = 0.0 ! ! R28 R(7,12) 2.8788 -DE/DX = 0.0 ! ! R29 R(7,13) 3.5738 -DE/DX = 0.0 ! ! R30 R(7,14) 2.6767 -DE/DX = 0.0 ! ! R31 R(7,16) 2.7768 -DE/DX = 0.0 ! ! R32 R(8,10) 3.1993 -DE/DX = 0.0 ! ! R33 R(8,12) 3.5736 -DE/DX = 0.0 ! ! R34 R(8,14) 3.1995 -DE/DX = 0.0 ! ! R35 R(9,10) 1.076 -DE/DX = 0.0 ! ! R36 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R37 R(10,12) 1.3892 -DE/DX = 0.0 ! ! R38 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R39 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R40 R(14,15) 1.076 -DE/DX = 0.0 ! ! R41 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(4,1,5) 113.8243 -DE/DX = 0.0 ! ! A2 A(4,1,7) 118.8806 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.0132 -DE/DX = 0.0 ! ! A4 A(3,2,6) 113.8236 -DE/DX = 0.0 ! ! A5 A(3,2,7) 119.0061 -DE/DX = 0.0 ! ! A6 A(6,2,7) 118.8734 -DE/DX = 0.0 ! ! A7 A(1,7,2) 120.5096 -DE/DX = 0.0 ! ! A8 A(1,7,8) 118.1865 -DE/DX = 0.0 ! ! A9 A(2,7,8) 118.194 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8253 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0095 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8825 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1864 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5149 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1869 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.9959 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8787 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8273 -DE/DX = 0.0 ! ! D1 D(4,1,7,2) 35.7742 -DE/DX = 0.0 ! ! D2 D(4,1,7,8) -164.5156 -DE/DX = 0.0 ! ! D3 D(5,1,7,2) -177.7741 -DE/DX = 0.0 ! ! D4 D(5,1,7,8) -18.0639 -DE/DX = 0.0 ! ! D5 D(3,2,7,1) 177.7842 -DE/DX = 0.0 ! ! D6 D(3,2,7,8) 18.0755 -DE/DX = 0.0 ! ! D7 D(6,2,7,1) -35.7919 -DE/DX = 0.0 ! ! D8 D(6,2,7,8) 164.4994 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.0607 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.7634 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.5113 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.786 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) 177.7732 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) -35.8039 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0706 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.4934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136966 -0.326735 0.095106 2 6 0 0.219017 -0.258355 2.505074 3 1 0 0.753191 0.010064 3.399714 4 1 0 -0.936380 -0.302276 0.059054 5 1 0 0.608534 -0.110664 -0.847584 6 1 0 -0.849421 -0.229507 2.612508 7 6 0 0.777507 0.046186 1.270037 8 1 0 1.830355 0.263381 1.227946 9 1 0 -0.218353 -2.607020 -0.748679 10 6 0 0.315822 -2.338774 0.146008 11 1 0 1.384280 -2.367101 0.038448 12 6 0 -0.242557 -2.643546 1.380980 13 1 0 -1.295387 -2.861006 1.422924 14 6 0 0.397764 -2.270481 2.556040 15 1 0 -0.074078 -2.486921 3.498520 16 1 0 1.471082 -2.295036 2.592311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412334 0.000000 3 H 3.378402 1.075998 0.000000 4 H 1.074229 2.705528 3.756622 0.000000 5 H 1.075978 3.378439 4.251475 1.801518 0.000000 6 H 2.705499 1.074214 1.801514 2.555970 3.756594 7 C 1.389182 1.389235 2.130122 2.127278 2.130135 8 H 2.121115 2.121243 2.437422 3.056321 2.437331 9 H 2.457219 4.036636 5.000219 2.545553 2.631599 10 C 2.020614 3.146856 4.036698 2.392257 2.457108 11 H 2.392091 3.448027 4.165008 3.106346 2.545259 12 C 2.676775 2.676897 3.479720 2.776765 3.479417 13 H 3.199573 3.199728 4.043194 2.921664 4.042833 14 C 3.146802 2.020693 2.457438 3.448000 4.036570 15 H 4.036604 2.457508 2.632313 4.164872 5.000118 16 H 3.448204 2.392352 2.545732 4.022978 4.165135 6 7 8 9 10 6 H 0.000000 7 C 2.127236 0.000000 8 H 3.056330 1.075841 0.000000 9 H 4.165141 3.479433 4.042703 0.000000 10 C 3.448249 2.676682 3.199314 1.075994 0.000000 11 H 4.022999 2.776498 2.921185 1.801544 1.074232 12 C 2.777145 2.878802 3.573599 2.130110 1.389182 13 H 2.922120 3.573798 4.423807 2.437288 2.121140 14 C 2.392537 2.676744 3.199470 3.378465 2.412392 15 H 2.545996 3.479651 4.043084 4.251346 3.378358 16 H 3.106695 2.776828 2.921654 3.756826 2.705723 11 12 13 14 15 11 H 0.000000 12 C 2.127302 0.000000 13 H 3.056360 1.075872 0.000000 14 C 2.705702 1.389228 2.121187 0.000000 15 H 3.756762 2.129998 2.437137 1.075987 0.000000 16 H 2.556354 2.127285 3.056328 1.074212 1.801542 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 0.976887 -1.206344 -0.256811 2 6 0 0.977478 1.205990 -0.256750 3 1 0 1.301492 2.125440 0.198661 4 1 0 0.822500 -1.278110 -1.317463 5 1 0 1.300229 -2.126036 0.198540 6 1 0 0.823443 1.277860 -1.317430 7 6 0 1.412312 -0.000327 0.277751 8 1 0 1.803983 -0.000530 1.279762 9 1 0 -1.301217 -2.125467 -0.198691 10 6 0 -0.977375 -1.205975 0.256748 11 1 0 -0.822819 -1.277956 1.317364 12 6 0 -1.412416 0.000274 -0.277602 13 1 0 -1.804341 0.000323 -1.279548 14 6 0 -0.976891 1.206416 0.256713 15 1 0 -1.300636 2.125878 -0.198838 16 1 0 -0.822610 1.278398 1.317349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906808 4.0336580 2.4716252 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10054 -1.03227 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65470 -0.63084 -0.60685 Alpha occ. eigenvalues -- -0.57225 -0.52888 -0.50791 -0.50752 -0.50301 Alpha occ. eigenvalues -- -0.47902 -0.33705 -0.28109 Alpha virt. eigenvalues -- 0.14420 0.20670 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34108 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41869 0.53031 0.53984 Alpha virt. eigenvalues -- 0.57314 0.57362 0.88003 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97942 0.98266 1.06959 1.07135 Alpha virt. eigenvalues -- 1.07492 1.09164 1.12136 1.14689 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28959 1.29579 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34296 1.38372 1.40631 1.41954 1.43382 Alpha virt. eigenvalues -- 1.45974 1.48857 1.61269 1.62755 1.67688 Alpha virt. eigenvalues -- 1.77723 1.95829 2.00066 2.28240 2.30807 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373153 -0.112839 0.003385 0.397094 0.387656 0.000555 2 C -0.112839 5.372976 0.387653 0.000556 0.003384 0.397090 3 H 0.003385 0.387653 0.471751 -0.000042 -0.000062 -0.024071 4 H 0.397094 0.000556 -0.000042 0.474355 -0.024068 0.001855 5 H 0.387656 0.003384 -0.000062 -0.024068 0.471727 -0.000042 6 H 0.000555 0.397090 -0.024071 0.001855 -0.000042 0.474366 7 C 0.438480 0.438439 -0.044492 -0.049731 -0.044487 -0.049743 8 H -0.042387 -0.042365 -0.002378 0.002274 -0.002377 0.002274 9 H -0.010541 0.000187 0.000000 -0.000563 -0.000292 -0.000011 10 C 0.093244 -0.018446 0.000187 -0.020993 -0.010549 0.000460 11 H -0.021008 0.000461 -0.000011 0.000959 -0.000564 -0.000005 12 C -0.055799 -0.055777 0.001082 -0.006385 0.001083 -0.006378 13 H 0.000217 0.000218 -0.000016 0.000398 -0.000016 0.000397 14 C -0.018448 0.093369 -0.010540 0.000461 0.000187 -0.020978 15 H 0.000187 -0.010534 -0.000291 -0.000011 0.000000 -0.000562 16 H 0.000460 -0.020994 -0.000562 -0.000005 -0.000011 0.000958 7 8 9 10 11 12 1 C 0.438480 -0.042387 -0.010541 0.093244 -0.021008 -0.055799 2 C 0.438439 -0.042365 0.000187 -0.018446 0.000461 -0.055777 3 H -0.044492 -0.002378 0.000000 0.000187 -0.000011 0.001082 4 H -0.049731 0.002274 -0.000563 -0.020993 0.000959 -0.006385 5 H -0.044487 -0.002377 -0.000292 -0.010549 -0.000564 0.001083 6 H -0.049743 0.002274 -0.000011 0.000460 -0.000005 -0.006378 7 C 5.303795 0.407693 0.001084 -0.055813 -0.006392 -0.052680 8 H 0.407693 0.468715 -0.000016 0.000216 0.000398 0.000011 9 H 0.001084 -0.000016 0.471736 0.387654 -0.024068 -0.044490 10 C -0.055813 0.000216 0.387654 5.373150 0.397094 0.438473 11 H -0.006392 0.000398 -0.024068 0.397094 0.474369 -0.049729 12 C -0.052680 0.000011 -0.044490 0.438473 -0.049729 5.303744 13 H 0.000010 0.000004 -0.002378 -0.042389 0.002274 0.407698 14 C -0.055801 0.000217 0.003384 -0.112816 0.000558 0.438435 15 H 0.001083 -0.000016 -0.000062 0.003386 -0.000042 -0.044509 16 H -0.006387 0.000398 -0.000042 0.000557 0.001854 -0.049733 13 14 15 16 1 C 0.000217 -0.018448 0.000187 0.000460 2 C 0.000218 0.093369 -0.010534 -0.020994 3 H -0.000016 -0.010540 -0.000291 -0.000562 4 H 0.000398 0.000461 -0.000011 -0.000005 5 H -0.000016 0.000187 0.000000 -0.000011 6 H 0.000397 -0.020978 -0.000562 0.000958 7 C 0.000010 -0.055801 0.001083 -0.006387 8 H 0.000004 0.000217 -0.000016 0.000398 9 H -0.002378 0.003384 -0.000062 -0.000042 10 C -0.042389 -0.112816 0.003386 0.000557 11 H 0.002274 0.000558 -0.000042 0.001854 12 C 0.407698 0.438435 -0.044509 -0.049733 13 H 0.468745 -0.042381 -0.002381 0.002274 14 C -0.042381 5.372995 0.387656 0.397091 15 H -0.002381 0.387656 0.471763 -0.024068 16 H 0.002274 0.397091 -0.024068 0.474373 Mulliken atomic charges: 1 1 C -0.433409 2 C -0.433379 3 H 0.218409 4 H 0.223847 5 H 0.218431 6 H 0.223834 7 C -0.225057 8 H 0.207339 9 H 0.218420 10 C -0.433416 11 H 0.223851 12 C -0.225046 13 H 0.207325 14 C -0.433389 15 H 0.218402 16 H 0.223837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008869 2 C 0.008864 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.017718 8 H 0.000000 9 H 0.000000 10 C 0.008855 11 H 0.000000 12 C -0.017720 13 H 0.000000 14 C 0.008850 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6417 ZZ= -36.8759 XY= 0.0019 XZ= 2.0256 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3224 ZZ= 2.0882 XY= 0.0019 XZ= 2.0256 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0042 ZZZ= 0.0001 XYY= 0.0009 XXY= 0.0035 XXZ= -0.0024 XZZ= 0.0016 YZZ= 0.0001 YYZ= -0.0002 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6478 YYYY= -308.2214 ZZZZ= -86.4954 XXXY= 0.0128 XXXZ= 13.2360 YYYX= 0.0052 YYYZ= -0.0028 ZZZX= 2.6546 ZZZY= -0.0008 XXYY= -111.4796 XXZZ= -73.4646 YYZZ= -68.8225 XXYZ= -0.0017 YYXZ= 4.0281 ZZXY= 0.0001 N-N= 2.317605076405D+02 E-N=-1.001862329098D+03 KE= 2.312272365238D+02 Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,2,B5,1,A4,5,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,2,B8,1,A7,7,D6,0 C,2,B9,1,A8,7,D7,0 H,10,B10,2,A9,1,D8,0 C,10,B11,2,A10,1,D9,0 H,12,B12,10,A11,2,D10,0 C,12,B13,10,A12,2,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=2.41233366 B2=1.07599794 B3=1.0742291 B4=1.07597767 B5=1.07421358 B6=1.38918184 B7=1.07584067 B8=4.03663578 B9=3.14685642 B10=1.07423228 B11=1.38918242 B12=1.07587171 B13=1.38922827 B14=1.0759869 B15=1.07421186 A1=148.71480818 A2=93.83407037 A3=148.72284612 A4=93.83278727 A5=29.74581748 A6=118.18652967 A7=34.36654338 A8=39.94901095 A9=97.07056849 A10=57.73990494 A11=118.18640614 A12=120.51485985 A13=118.99585998 A14=118.87865749 D1=-152.86731379 D2=0.01768213 D3=152.86797492 D4=-3.73341016 D5=159.71020152 D6=-127.68473729 D7=-114.42310748 D8=92.46601778 D9=-147.71425483 D10=115.97204818 D11=-43.7306972 D12=177.77319939 D13=-35.80393229 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|16-Feb-2010|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,0.1369656498,-0.326734835,0.0951057778|C,0.2190171544,-0.25835477,2.5 050737015|H,0.7531914093,0.0100637947,3.3997137986|H,-0.9363797023,-0. 3022762799,0.0590544564|H,0.6085338701,-0.110664418,-0.8475844823|H,-0 .8494211714,-0.2295068583,2.6125081592|C,0.7775073496,0.0461862705,1.2 700365673|H,1.8303549967,0.2633805699,1.2279459069|H,-0.2183525098,-2. 6070198747,-0.7486792697|C,0.3158217178,-2.3387739347,0.1460081403|H,1 .384280103,-2.3671011108,0.038447777|C,-0.2425568696,-2.6435464555,1.3 809797387|H,-1.295387376,-2.8610057938,1.4229238011|C,0.3977635365,-2. 2704812585,2.5560403039|H,-0.0740775366,-2.4869211967,3.4985197851|H,1 .4710820421,-2.2950356804,2.5923112569||Version=IA32W-G03RevE.01|State =1-A|HF=-231.6193224|RMSD=9.338e-009|RMSF=2.164e-005|Thermal=0.|Dipole =-0.0000132,0.0001312,-0.0001641|PG=C01 [X(C6H10)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 3 minutes 16.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 16 00:27:13 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: cope_geometry_chair.chk Charge = 0 Multiplicity = 1 C,0,0.1369656498,-0.326734835,0.0951057778 C,0,0.2190171544,-0.25835477,2.5050737015 H,0,0.7531914093,0.0100637947,3.3997137986 H,0,-0.9363797023,-0.3022762799,0.0590544564 H,0,0.6085338701,-0.110664418,-0.8475844823 H,0,-0.8494211714,-0.2295068583,2.6125081592 C,0,0.7775073496,0.0461862705,1.2700365673 H,0,1.8303549967,0.2633805699,1.2279459069 H,0,-0.2183525098,-2.6070198747,-0.7486792697 C,0,0.3158217178,-2.3387739347,0.1460081403 H,0,1.384280103,-2.3671011108,0.038447777 C,0,-0.2425568696,-2.6435464555,1.3809797387 H,0,-1.295387376,-2.8610057938,1.4229238011 C,0,0.3977635365,-2.2704812585,2.5560403039 H,0,-0.0740775366,-2.4869211967,3.4985197851 H,0,1.4710820421,-2.2950356804,2.5923112569 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4572 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.0206 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R8 R(1,13) 3.1996 calculate D2E/DX2 analytically ! ! R9 R(2,3) 1.076 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(2,7) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.6769 calculate D2E/DX2 analytically ! ! R13 R(2,13) 3.1997 calculate D2E/DX2 analytically ! ! R14 R(2,14) 2.0207 calculate D2E/DX2 analytically ! ! R15 R(2,15) 2.4575 calculate D2E/DX2 analytically ! ! R16 R(2,16) 2.3924 calculate D2E/DX2 analytically ! ! R17 R(3,12) 3.4797 calculate D2E/DX2 analytically ! ! R18 R(3,14) 2.4574 calculate D2E/DX2 analytically ! ! R19 R(4,10) 2.3923 calculate D2E/DX2 analytically ! ! R20 R(4,12) 2.7768 calculate D2E/DX2 analytically ! ! R21 R(5,10) 2.4571 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.7771 calculate D2E/DX2 analytically ! ! R23 R(6,14) 2.3925 calculate D2E/DX2 analytically ! ! R24 R(7,8) 1.0758 calculate D2E/DX2 analytically ! ! R25 R(7,9) 3.4794 calculate D2E/DX2 analytically ! ! R26 R(7,10) 2.6767 calculate D2E/DX2 analytically ! ! R27 R(7,11) 2.7765 calculate D2E/DX2 analytically ! ! R28 R(7,12) 2.8788 calculate D2E/DX2 analytically ! ! R29 R(7,13) 3.5738 calculate D2E/DX2 analytically ! ! R30 R(7,14) 2.6767 calculate D2E/DX2 analytically ! ! R31 R(7,16) 2.7768 calculate D2E/DX2 analytically ! ! R32 R(8,10) 3.1993 calculate D2E/DX2 analytically ! ! R33 R(8,12) 3.5736 calculate D2E/DX2 analytically ! ! R34 R(8,14) 3.1995 calculate D2E/DX2 analytically ! ! R35 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R36 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R37 R(10,12) 1.3892 calculate D2E/DX2 analytically ! ! R38 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R39 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R40 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R41 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 113.8243 calculate D2E/DX2 analytically ! ! A2 A(4,1,7) 118.8806 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 119.0132 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 113.8236 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 119.0061 calculate D2E/DX2 analytically ! ! A6 A(6,2,7) 118.8734 calculate D2E/DX2 analytically ! ! A7 A(1,7,2) 120.5096 calculate D2E/DX2 analytically ! ! A8 A(1,7,8) 118.1865 calculate D2E/DX2 analytically ! ! A9 A(2,7,8) 118.194 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8253 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0095 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8825 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.1864 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 120.5149 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1869 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.9959 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8787 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8273 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,2) 35.7742 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,8) -164.5156 calculate D2E/DX2 analytically ! ! D3 D(5,1,7,2) -177.7741 calculate D2E/DX2 analytically ! ! D4 D(5,1,7,8) -18.0639 calculate D2E/DX2 analytically ! ! D5 D(3,2,7,1) 177.7842 calculate D2E/DX2 analytically ! ! D6 D(3,2,7,8) 18.0755 calculate D2E/DX2 analytically ! ! D7 D(6,2,7,1) -35.7919 calculate D2E/DX2 analytically ! ! D8 D(6,2,7,8) 164.4994 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -18.0607 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) -177.7634 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -164.5113 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 35.786 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 177.7732 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) -35.8039 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 18.0706 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 164.4934 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 0.136966 -0.326735 0.095106 2 6 0 0.219017 -0.258355 2.505074 3 1 0 0.753191 0.010064 3.399714 4 1 0 -0.936380 -0.302276 0.059054 5 1 0 0.608534 -0.110664 -0.847584 6 1 0 -0.849421 -0.229507 2.612508 7 6 0 0.777507 0.046186 1.270037 8 1 0 1.830355 0.263381 1.227946 9 1 0 -0.218353 -2.607020 -0.748679 10 6 0 0.315822 -2.338774 0.146008 11 1 0 1.384280 -2.367101 0.038448 12 6 0 -0.242557 -2.643546 1.380980 13 1 0 -1.295387 -2.861006 1.422924 14 6 0 0.397764 -2.270481 2.556040 15 1 0 -0.074078 -2.486921 3.498520 16 1 0 1.471082 -2.295036 2.592311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.412334 0.000000 3 H 3.378402 1.075998 0.000000 4 H 1.074229 2.705528 3.756622 0.000000 5 H 1.075978 3.378439 4.251475 1.801518 0.000000 6 H 2.705499 1.074214 1.801514 2.555970 3.756594 7 C 1.389182 1.389235 2.130122 2.127278 2.130135 8 H 2.121115 2.121243 2.437422 3.056321 2.437331 9 H 2.457219 4.036636 5.000219 2.545553 2.631599 10 C 2.020614 3.146856 4.036698 2.392257 2.457108 11 H 2.392091 3.448027 4.165008 3.106346 2.545259 12 C 2.676775 2.676897 3.479720 2.776765 3.479417 13 H 3.199573 3.199728 4.043194 2.921664 4.042833 14 C 3.146802 2.020693 2.457438 3.448000 4.036570 15 H 4.036604 2.457508 2.632313 4.164872 5.000118 16 H 3.448204 2.392352 2.545732 4.022978 4.165135 6 7 8 9 10 6 H 0.000000 7 C 2.127236 0.000000 8 H 3.056330 1.075841 0.000000 9 H 4.165141 3.479433 4.042703 0.000000 10 C 3.448249 2.676682 3.199314 1.075994 0.000000 11 H 4.022999 2.776498 2.921185 1.801544 1.074232 12 C 2.777145 2.878802 3.573599 2.130110 1.389182 13 H 2.922120 3.573798 4.423807 2.437288 2.121140 14 C 2.392537 2.676744 3.199470 3.378465 2.412392 15 H 2.545996 3.479651 4.043084 4.251346 3.378358 16 H 3.106695 2.776828 2.921654 3.756826 2.705723 11 12 13 14 15 11 H 0.000000 12 C 2.127302 0.000000 13 H 3.056360 1.075872 0.000000 14 C 2.705702 1.389228 2.121187 0.000000 15 H 3.756762 2.129998 2.437137 1.075987 0.000000 16 H 2.556354 2.127285 3.056328 1.074212 1.801542 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 0.976887 -1.206344 -0.256811 2 6 0 0.977478 1.205990 -0.256750 3 1 0 1.301492 2.125440 0.198661 4 1 0 0.822500 -1.278110 -1.317463 5 1 0 1.300229 -2.126036 0.198540 6 1 0 0.823443 1.277860 -1.317430 7 6 0 1.412312 -0.000327 0.277751 8 1 0 1.803983 -0.000530 1.279762 9 1 0 -1.301217 -2.125467 -0.198691 10 6 0 -0.977375 -1.205975 0.256748 11 1 0 -0.822819 -1.277956 1.317364 12 6 0 -1.412416 0.000274 -0.277602 13 1 0 -1.804341 0.000323 -1.279548 14 6 0 -0.976891 1.206416 0.256713 15 1 0 -1.300636 2.125878 -0.198838 16 1 0 -0.822610 1.278398 1.317349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906808 4.0336580 2.4716252 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7605076405 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: cope_geometry_chair.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322420 A.U. after 1 cycles Convg = 0.5343D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.94D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10054 -1.03227 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65470 -0.63084 -0.60685 Alpha occ. eigenvalues -- -0.57225 -0.52888 -0.50791 -0.50752 -0.50301 Alpha occ. eigenvalues -- -0.47902 -0.33705 -0.28109 Alpha virt. eigenvalues -- 0.14420 0.20670 0.28001 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34108 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41869 0.53031 0.53984 Alpha virt. eigenvalues -- 0.57314 0.57362 0.88003 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97942 0.98266 1.06959 1.07135 Alpha virt. eigenvalues -- 1.07492 1.09164 1.12136 1.14689 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28959 1.29579 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34296 1.38372 1.40631 1.41954 1.43382 Alpha virt. eigenvalues -- 1.45974 1.48857 1.61269 1.62755 1.67688 Alpha virt. eigenvalues -- 1.77723 1.95829 2.00066 2.28240 2.30807 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373153 -0.112839 0.003385 0.397094 0.387656 0.000555 2 C -0.112839 5.372976 0.387653 0.000556 0.003384 0.397090 3 H 0.003385 0.387653 0.471751 -0.000042 -0.000062 -0.024071 4 H 0.397094 0.000556 -0.000042 0.474355 -0.024068 0.001855 5 H 0.387656 0.003384 -0.000062 -0.024068 0.471727 -0.000042 6 H 0.000555 0.397090 -0.024071 0.001855 -0.000042 0.474366 7 C 0.438480 0.438439 -0.044492 -0.049731 -0.044487 -0.049743 8 H -0.042387 -0.042365 -0.002378 0.002274 -0.002377 0.002274 9 H -0.010541 0.000187 0.000000 -0.000563 -0.000292 -0.000011 10 C 0.093244 -0.018446 0.000187 -0.020993 -0.010549 0.000460 11 H -0.021008 0.000461 -0.000011 0.000959 -0.000564 -0.000005 12 C -0.055799 -0.055777 0.001082 -0.006385 0.001083 -0.006378 13 H 0.000217 0.000218 -0.000016 0.000398 -0.000016 0.000397 14 C -0.018448 0.093369 -0.010540 0.000461 0.000187 -0.020978 15 H 0.000187 -0.010534 -0.000291 -0.000011 0.000000 -0.000562 16 H 0.000460 -0.020994 -0.000562 -0.000005 -0.000011 0.000958 7 8 9 10 11 12 1 C 0.438480 -0.042387 -0.010541 0.093244 -0.021008 -0.055799 2 C 0.438439 -0.042365 0.000187 -0.018446 0.000461 -0.055777 3 H -0.044492 -0.002378 0.000000 0.000187 -0.000011 0.001082 4 H -0.049731 0.002274 -0.000563 -0.020993 0.000959 -0.006385 5 H -0.044487 -0.002377 -0.000292 -0.010549 -0.000564 0.001083 6 H -0.049743 0.002274 -0.000011 0.000460 -0.000005 -0.006378 7 C 5.303795 0.407693 0.001084 -0.055813 -0.006392 -0.052680 8 H 0.407693 0.468715 -0.000016 0.000216 0.000398 0.000011 9 H 0.001084 -0.000016 0.471736 0.387654 -0.024068 -0.044490 10 C -0.055813 0.000216 0.387654 5.373150 0.397094 0.438473 11 H -0.006392 0.000398 -0.024068 0.397094 0.474369 -0.049729 12 C -0.052680 0.000011 -0.044490 0.438473 -0.049729 5.303744 13 H 0.000010 0.000004 -0.002378 -0.042389 0.002274 0.407698 14 C -0.055801 0.000217 0.003384 -0.112816 0.000558 0.438435 15 H 0.001083 -0.000016 -0.000062 0.003386 -0.000042 -0.044509 16 H -0.006387 0.000398 -0.000042 0.000557 0.001854 -0.049733 13 14 15 16 1 C 0.000217 -0.018448 0.000187 0.000460 2 C 0.000218 0.093369 -0.010534 -0.020994 3 H -0.000016 -0.010540 -0.000291 -0.000562 4 H 0.000398 0.000461 -0.000011 -0.000005 5 H -0.000016 0.000187 0.000000 -0.000011 6 H 0.000397 -0.020978 -0.000562 0.000958 7 C 0.000010 -0.055801 0.001083 -0.006387 8 H 0.000004 0.000217 -0.000016 0.000398 9 H -0.002378 0.003384 -0.000062 -0.000042 10 C -0.042389 -0.112816 0.003386 0.000557 11 H 0.002274 0.000558 -0.000042 0.001854 12 C 0.407698 0.438435 -0.044509 -0.049733 13 H 0.468745 -0.042381 -0.002381 0.002274 14 C -0.042381 5.372995 0.387656 0.397091 15 H -0.002381 0.387656 0.471763 -0.024068 16 H 0.002274 0.397091 -0.024068 0.474373 Mulliken atomic charges: 1 1 C -0.433409 2 C -0.433379 3 H 0.218409 4 H 0.223847 5 H 0.218431 6 H 0.223834 7 C -0.225057 8 H 0.207339 9 H 0.218420 10 C -0.433416 11 H 0.223851 12 C -0.225046 13 H 0.207326 14 C -0.433389 15 H 0.218402 16 H 0.223837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008869 2 C 0.008864 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.017718 8 H 0.000000 9 H 0.000000 10 C 0.008855 11 H 0.000000 12 C -0.017721 13 H 0.000000 14 C 0.008850 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084112 2 C 0.084183 3 H 0.018010 4 H -0.009691 5 H 0.018046 6 H -0.009713 7 C -0.212379 8 H 0.027429 9 H 0.018032 10 C 0.084172 11 H -0.009705 12 C -0.212385 13 H 0.027405 14 C 0.084202 15 H 0.017998 16 H -0.009719 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092467 2 C 0.092481 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.184950 8 H 0.000000 9 H 0.000000 10 C 0.092500 11 H 0.000000 12 C -0.184980 13 H 0.000000 14 C 0.092482 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6417 ZZ= -36.8759 XY= 0.0019 XZ= 2.0256 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3224 ZZ= 2.0882 XY= 0.0019 XZ= 2.0256 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0042 ZZZ= 0.0001 XYY= 0.0009 XXY= 0.0035 XXZ= -0.0024 XZZ= 0.0015 YZZ= 0.0001 YYZ= -0.0002 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6478 YYYY= -308.2214 ZZZZ= -86.4954 XXXY= 0.0128 XXXZ= 13.2360 YYYX= 0.0052 YYYZ= -0.0028 ZZZX= 2.6546 ZZZY= -0.0008 XXYY= -111.4796 XXZZ= -73.4646 YYZZ= -68.8225 XXYZ= -0.0017 YYXZ= 4.0281 ZZXY= 0.0001 N-N= 2.317605076405D+02 E-N=-1.001862329270D+03 KE= 2.312272365891D+02 Exact polarizability: 64.152 0.002 70.943 5.797 -0.002 49.764 Approx polarizability: 63.853 0.002 69.197 7.394 -0.002 45.876 Full mass-weighted force constant matrix: Low frequencies --- -817.9462 -5.1356 -3.8335 -3.6730 -0.0006 0.0004 Low frequencies --- 0.0007 209.4755 395.9472 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0388661 2.5571551 0.4528241 Diagonal vibrational hyperpolarizability: 0.0099017 0.0121846 0.0026062 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9462 209.4755 395.9472 Red. masses -- 9.8848 2.2191 6.7655 Frc consts -- 3.8965 0.0574 0.6249 IR Inten -- 5.8389 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9550 Depolar (P) -- 0.2414 0.7333 0.3828 Depolar (U) -- 0.3889 0.8461 0.5537 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 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 3 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 6 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 7 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 8 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 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 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1515 421.9490 497.0363 Red. masses -- 4.3766 1.9980 1.8039 Frc consts -- 0.4530 0.2096 0.2626 IR Inten -- 0.0001 6.3610 0.0000 Raman Activ -- 17.2298 0.0003 3.8813 Depolar (P) -- 0.7500 0.7499 0.5429 Depolar (U) -- 0.8571 0.8571 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 6 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 8 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 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 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0298 574.7614 876.1824 Red. masses -- 1.5776 2.6369 1.6026 Frc consts -- 0.2592 0.5132 0.7249 IR Inten -- 1.2914 0.0000 171.4950 Raman Activ -- 0.0000 36.1695 0.0022 Depolar (P) -- 0.7493 0.7495 0.7250 Depolar (U) -- 0.8567 0.8568 0.8406 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 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 3 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 4 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 5 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 6 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 7 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.15 0.00 0.01 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.32 0.00 -0.17 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 0.02 0.01 11 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.14 -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 0.34 0.00 -0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.37 0.03 -0.12 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6356 905.1876 909.6454 Red. masses -- 1.3912 1.1813 1.1446 Frc consts -- 0.6299 0.5703 0.5580 IR Inten -- 0.0366 30.2034 0.0004 Raman Activ -- 9.7553 0.0000 0.7397 Depolar (P) -- 0.7226 0.7414 0.7500 Depolar (U) -- 0.8389 0.8515 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 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 3 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 4 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 5 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 6 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 7 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 8 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 9 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 -0.21 -0.11 0.25 10 6 -0.01 -0.04 -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 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 15 1 -0.30 0.02 0.15 0.42 0.02 -0.17 0.21 -0.11 -0.25 16 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1677 1087.2662 1097.1777 Red. masses -- 1.2972 1.9459 1.2731 Frc consts -- 0.7939 1.3553 0.9029 IR Inten -- 3.4849 0.0001 38.4562 Raman Activ -- 0.0000 36.3004 0.0002 Depolar (P) -- 0.6488 0.1282 0.2220 Depolar (U) -- 0.7870 0.2273 0.3634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 3 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 4 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 5 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 6 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 7 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 8 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 9 1 -0.02 -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 0.03 -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 0.18 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 1 -0.24 0.29 0.10 0.03 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4025 1135.4187 1137.2064 Red. masses -- 1.0525 1.7027 1.0261 Frc consts -- 0.7605 1.2933 0.7818 IR Inten -- 0.0005 4.2806 2.7751 Raman Activ -- 3.5534 0.0000 0.0000 Depolar (P) -- 0.7500 0.4565 0.3299 Depolar (U) -- 0.8571 0.6268 0.4962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 3 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 4 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 5 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 6 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 7 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 8 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 9 1 0.26 -0.16 0.10 -0.31 0.27 -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 -0.25 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.22 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8848 1221.9159 1247.2354 Red. masses -- 1.2574 1.1709 1.2331 Frc consts -- 1.0053 1.0300 1.1301 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9636 12.5459 7.7153 Depolar (P) -- 0.6638 0.0858 0.7500 Depolar (U) -- 0.7979 0.1581 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 3 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 5 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 6 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 7 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 8 1 0.19 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 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 -0.19 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 15 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 0.16 0.01 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.0349 1367.9658 1391.5724 Red. masses -- 1.3424 1.4595 1.8726 Frc consts -- 1.2697 1.6091 2.1365 IR Inten -- 6.2064 2.9361 0.0000 Raman Activ -- 0.0000 0.0001 23.8720 Depolar (P) -- 0.6079 0.4276 0.2104 Depolar (U) -- 0.7562 0.5991 0.3476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 3 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 6 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 7 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 8 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 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 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1412.0153 1414.4400 1575.3108 Red. masses -- 1.3651 1.9621 1.4003 Frc consts -- 1.6036 2.3128 2.0473 IR Inten -- 0.0003 1.1750 4.9163 Raman Activ -- 26.1121 0.0058 0.0000 Depolar (P) -- 0.7500 0.7493 0.6880 Depolar (U) -- 0.8571 0.8567 0.8151 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 6 0.03 -0.05 0.05 0.04 -0.02 0.08 -0.02 -0.01 -0.02 3 1 -0.05 -0.03 0.06 -0.21 0.09 -0.01 0.12 -0.19 0.21 4 1 -0.07 -0.19 -0.04 0.12 0.38 0.05 0.00 -0.14 0.03 5 1 0.04 -0.03 -0.06 -0.21 -0.09 -0.01 -0.12 -0.19 -0.21 6 1 0.08 -0.20 0.04 0.12 -0.38 0.05 0.00 -0.14 -0.03 7 6 0.00 0.07 0.00 -0.07 0.00 -0.15 0.00 0.12 0.00 8 1 0.00 0.62 0.00 -0.03 -0.01 -0.17 0.00 -0.50 0.00 9 1 0.04 0.03 -0.06 -0.21 0.09 -0.01 0.12 -0.19 0.21 10 6 -0.03 0.05 -0.05 0.04 -0.03 0.08 -0.02 -0.01 -0.02 11 1 -0.07 0.19 -0.04 0.12 -0.38 0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 -0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.01 -0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 0.04 0.02 0.08 0.02 -0.01 0.02 15 1 -0.05 0.03 0.06 -0.21 -0.09 -0.01 -0.12 -0.19 -0.21 16 1 0.08 0.20 0.04 0.12 0.38 0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9924 1677.7562 1679.4452 Red. masses -- 1.2436 1.4331 1.2233 Frc consts -- 1.8898 2.3767 2.0329 IR Inten -- 0.0000 0.1968 11.5159 Raman Activ -- 18.3266 0.0014 0.0001 Depolar (P) -- 0.7500 0.7500 0.7458 Depolar (U) -- 0.8571 0.8571 0.8544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 2 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 4 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.32 0.05 5 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 6 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 7 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 9 1 0.07 -0.19 0.29 -0.01 -0.08 0.28 -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 0.33 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6947 1732.1633 3299.2410 Red. masses -- 1.2187 2.5203 1.0605 Frc consts -- 2.0283 4.4553 6.8013 IR Inten -- 0.0001 0.0000 18.9446 Raman Activ -- 18.7486 3.3460 0.0264 Depolar (P) -- 0.7470 0.7500 0.6025 Depolar (U) -- 0.8552 0.8571 0.7519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 0.03 0.01 2 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 3 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.31 0.16 4 1 -0.07 0.33 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 5 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 6 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 7 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 8 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 9 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 10 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 11 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 12 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 13 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.27 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.32 0.03 0.02 0.22 0.11 -0.32 0.16 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 34 35 36 A A A Frequencies -- 3299.7696 3304.0161 3306.1373 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7930 6.8404 6.8077 IR Inten -- 0.0054 0.0036 42.1680 Raman Activ -- 48.7450 147.9932 0.0020 Depolar (P) -- 0.7498 0.2727 0.7397 Depolar (U) -- 0.8570 0.4285 0.8504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 3 1 0.11 0.33 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 4 1 0.05 0.01 0.31 0.04 0.01 0.24 -0.06 -0.02 -0.34 5 1 -0.11 0.31 -0.16 -0.10 0.30 -0.16 0.11 -0.31 0.16 6 1 -0.05 0.01 -0.33 0.04 -0.01 0.23 0.05 -0.02 0.33 7 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 9 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 10 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 11 1 0.05 -0.01 0.32 -0.04 0.01 -0.22 0.05 -0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8583 3319.4777 3372.6323 Red. masses -- 1.0876 1.0835 1.1146 Frc consts -- 7.0500 7.0342 7.4699 IR Inten -- 26.5930 0.0498 6.1971 Raman Activ -- 0.6771 320.4898 0.0069 Depolar (P) -- 0.1156 0.1402 0.4871 Depolar (U) -- 0.2073 0.2460 0.6551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 2 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 3 1 0.02 0.07 0.04 0.04 0.13 0.06 0.10 0.29 0.14 4 1 -0.03 -0.01 -0.20 -0.05 -0.02 -0.27 -0.06 -0.03 -0.36 5 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 6 1 -0.03 0.01 -0.20 -0.05 0.02 -0.27 0.06 -0.03 0.36 7 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 8 1 0.22 0.00 0.56 0.22 0.00 0.54 0.00 0.00 0.00 9 1 0.03 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 10 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 11 1 -0.04 0.01 -0.23 0.04 -0.01 0.25 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.24 0.00 0.60 -0.20 0.00 -0.49 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 0.03 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.23 0.04 0.01 0.25 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.2461 3378.6309 3383.1346 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4944 7.4895 7.5001 IR Inten -- 0.0010 0.0033 43.2741 Raman Activ -- 124.3195 93.4799 0.0094 Depolar (P) -- 0.6457 0.7484 0.7110 Depolar (U) -- 0.7847 0.8561 0.8311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 2 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 3 1 0.10 0.31 0.15 -0.08 -0.25 -0.12 -0.09 -0.27 -0.13 4 1 0.05 0.02 0.30 0.06 0.03 0.41 -0.06 -0.03 -0.36 5 1 0.08 -0.25 0.12 0.10 -0.31 0.15 -0.09 0.27 -0.13 6 1 0.06 -0.03 0.38 -0.05 0.02 -0.33 -0.06 0.03 -0.37 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 8 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 9 1 -0.10 -0.31 -0.15 0.09 0.25 0.12 -0.09 -0.26 -0.13 10 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 11 1 -0.06 0.03 -0.38 0.05 -0.02 0.34 -0.06 0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 -0.01 0.00 -0.01 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 15 1 -0.09 0.26 -0.12 -0.10 0.30 -0.14 -0.09 0.27 -0.13 16 1 -0.05 -0.03 -0.31 -0.06 -0.03 -0.40 -0.06 -0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 -- 393.13149 447.42048 730.18400 X 0.99990 0.00013 0.01383 Y -0.00013 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59068 4.03366 2.47163 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.4 (Joules/Mol) 95.77303 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.39 569.68 603.06 607.09 715.12 (Kelvin) 759.72 826.95 1260.63 1261.28 1302.36 1308.78 1466.35 1564.33 1578.59 1593.30 1633.61 1636.18 1676.01 1758.06 1794.49 1822.98 1968.20 2002.16 2031.57 2035.06 2266.52 2310.66 2413.91 2416.34 2418.14 2492.19 4746.87 4747.63 4753.74 4756.79 4772.21 4775.98 4852.46 4860.54 4861.09 4867.57 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.888 7.781 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 1.423 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 0.812656D-57 -57.090093 -131.454797 Total V=0 0.129404D+14 13.111947 30.191374 Vib (Bot) 0.216731D-69 -69.664080 -160.407471 Vib (Bot) 1 0.948359D+00 -0.023027 -0.053022 Vib (Bot) 2 0.451483D+00 -0.345358 -0.795217 Vib (Bot) 3 0.419188D+00 -0.377591 -0.869436 Vib (Bot) 4 0.415518D+00 -0.381410 -0.878228 Vib (Bot) 5 0.331535D+00 -0.479471 -1.104022 Vib (Bot) 6 0.303434D+00 -0.517936 -1.192591 Vib (Bot) 7 0.266512D+00 -0.574283 -1.322336 Vib (V=0) 0.345112D+01 0.537960 1.238700 Vib (V=0) 1 0.157209D+01 0.196478 0.452408 Vib (V=0) 2 0.117367D+01 0.069548 0.160139 Vib (V=0) 3 0.115247D+01 0.061630 0.141908 Vib (V=0) 4 0.115012D+01 0.060743 0.139866 Vib (V=0) 5 0.109993D+01 0.041365 0.095246 Vib (V=0) 6 0.108487D+01 0.035377 0.081460 Vib (V=0) 7 0.106659D+01 0.027999 0.064470 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108189 11.762041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023329 -0.000034673 -0.000019741 2 6 0.000022010 -0.000037443 0.000007430 3 1 -0.000006868 -0.000011268 -0.000001374 4 1 -0.000004523 0.000016471 -0.000001342 5 1 0.000000154 0.000011147 -0.000004066 6 1 -0.000018302 -0.000005933 0.000007538 7 6 0.000022455 0.000070103 -0.000002955 8 1 0.000008963 0.000001624 0.000009625 9 1 0.000009713 -0.000006098 0.000002575 10 6 0.000023685 0.000025502 -0.000031703 11 1 0.000000603 -0.000024895 -0.000000955 12 6 -0.000062987 -0.000047531 0.000001051 13 1 0.000011898 0.000003151 0.000000932 14 6 -0.000017026 0.000030974 0.000011633 15 1 0.000016477 0.000013299 0.000014778 16 1 0.000017077 -0.000004432 0.000006574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070103 RMS 0.000021641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033833 RMS 0.000010808 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 --- -0.04435 0.00585 0.00718 0.00837 0.01104 Eigenvalues --- 0.01308 0.01556 0.01753 0.02071 0.02312 Eigenvalues --- 0.02824 0.03071 0.03086 0.03240 0.03275 Eigenvalues --- 0.04020 0.06858 0.07081 0.09456 0.10336 Eigenvalues --- 0.12270 0.12350 0.12539 0.13075 0.13353 Eigenvalues --- 0.15866 0.16764 0.17668 0.26128 0.28692 Eigenvalues --- 0.31073 0.32930 0.32959 0.35643 0.36238 Eigenvalues --- 0.36286 0.38917 0.39475 0.39776 0.43930 Eigenvalues --- 0.47230 0.499641000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01135 0.01379 0.13468 -0.19465 -0.36915 R6 R7 R8 R9 R10 1 -0.11512 -0.11130 -0.09546 -0.01169 -0.01133 R11 R12 R13 R14 R15 1 -0.13557 0.11637 0.09797 0.36916 0.18473 R16 R17 R18 R19 R20 1 0.11656 -0.03297 0.19466 -0.11655 0.08509 R21 R22 R23 R24 R25 1 -0.18465 -0.08210 0.11521 0.00012 0.03298 R26 R27 R28 R29 R30 1 -0.11639 0.08214 -0.00001 -0.00154 0.11127 R31 R32 R33 R34 R35 1 -0.08509 -0.09797 0.00153 0.09540 0.01169 R36 R37 R38 R39 R40 1 0.01132 0.13553 -0.00012 -0.13470 -0.01380 R41 A1 A2 A3 A4 1 -0.01135 -0.01507 -0.07364 -0.05737 0.01519 A5 A6 A7 A8 A9 1 0.05630 0.07359 0.00200 -0.00194 0.00070 A10 A11 A12 A13 A14 1 -0.01514 -0.05627 -0.07356 -0.00069 -0.00200 A15 A16 A17 A18 D1 1 0.00194 0.05739 0.07369 0.01513 0.11700 D2 D3 D4 D5 D6 1 0.11951 -0.15597 -0.15347 -0.15088 -0.15286 D7 D8 D9 D10 D11 1 0.12001 0.11803 -0.15287 -0.15089 0.11808 D12 D13 D14 D15 D16 1 0.12006 -0.15588 0.11699 -0.15338 0.11950 Angle between quadratic step and forces= 57.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019573 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R2 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R3 2.62517 0.00002 0.00000 0.00016 0.00016 2.62534 R4 4.64347 -0.00001 0.00000 -0.00016 -0.00016 4.64331 R5 3.81841 -0.00001 0.00000 -0.00035 -0.00035 3.81806 R6 4.52040 0.00002 0.00000 0.00030 0.00030 4.52070 R7 5.05837 0.00001 0.00000 -0.00003 -0.00003 5.05834 R8 6.04632 0.00000 0.00000 -0.00012 -0.00012 6.04620 R9 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R11 2.62527 0.00001 0.00000 0.00006 0.00006 2.62534 R12 5.05860 0.00000 0.00000 -0.00026 -0.00026 5.05834 R13 6.04661 0.00000 0.00000 -0.00041 -0.00041 6.04620 R14 3.81856 -0.00001 0.00000 -0.00049 -0.00049 3.81806 R15 4.64402 -0.00002 0.00000 -0.00071 -0.00071 4.64331 R16 4.52089 0.00000 0.00000 -0.00019 -0.00019 4.52070 R17 6.57572 0.00000 0.00000 -0.00029 -0.00029 6.57542 R18 4.64388 -0.00002 0.00000 -0.00057 -0.00057 4.64331 R19 4.52071 0.00001 0.00000 -0.00001 -0.00001 4.52070 R20 5.24732 0.00000 0.00000 0.00021 0.00021 5.24753 R21 4.64326 0.00000 0.00000 0.00005 0.00005 4.64331 R22 5.24804 0.00000 0.00000 -0.00051 -0.00051 5.24753 R23 4.52124 -0.00001 0.00000 -0.00054 -0.00054 4.52070 R24 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R25 6.57518 0.00001 0.00000 0.00025 0.00025 6.57542 R26 5.05820 0.00000 0.00000 0.00015 0.00015 5.05834 R27 5.24682 0.00001 0.00000 0.00071 0.00071 5.24753 R28 5.44015 0.00001 0.00000 0.00040 0.00040 5.44054 R29 6.75350 0.00001 0.00000 0.00018 0.00018 6.75368 R30 5.05831 0.00001 0.00000 0.00003 0.00003 5.05834 R31 5.24745 0.00001 0.00000 0.00009 0.00009 5.24753 R32 6.04583 0.00000 0.00000 0.00037 0.00037 6.04620 R33 6.75312 0.00002 0.00000 0.00056 0.00056 6.75368 R34 6.04612 0.00000 0.00000 0.00008 0.00008 6.04620 R35 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R36 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 R37 2.62517 0.00003 0.00000 0.00016 0.00016 2.62534 R38 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R39 2.62526 0.00003 0.00000 0.00008 0.00008 2.62534 R40 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R41 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 A1 1.98661 0.00000 0.00000 -0.00010 -0.00010 1.98651 A2 2.07486 0.00000 0.00000 -0.00011 -0.00011 2.07474 A3 2.07717 0.00000 0.00000 -0.00010 -0.00010 2.07707 A4 1.98660 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A5 2.07705 0.00000 0.00000 0.00003 0.00003 2.07708 A6 2.07473 0.00001 0.00000 0.00001 0.00001 2.07474 A7 2.10329 0.00000 0.00000 -0.00015 -0.00015 2.10314 A8 2.06274 0.00001 0.00000 0.00008 0.00008 2.06283 A9 2.06287 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A10 1.98663 0.00000 0.00000 -0.00011 -0.00011 1.98651 A11 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A12 2.07489 -0.00001 0.00000 -0.00015 -0.00015 2.07474 A13 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A14 2.10338 -0.00001 0.00000 -0.00024 -0.00024 2.10314 A15 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A16 2.07687 0.00003 0.00000 0.00021 0.00021 2.07708 A17 2.07482 -0.00001 0.00000 -0.00008 -0.00008 2.07474 A18 1.98666 -0.00002 0.00000 -0.00015 -0.00015 1.98651 D1 0.62438 0.00001 0.00000 0.00065 0.00065 0.62503 D2 -2.87134 0.00000 0.00000 0.00031 0.00031 -2.87103 D3 -3.10274 0.00000 0.00000 0.00006 0.00006 -3.10268 D4 -0.31527 -0.00001 0.00000 -0.00029 -0.00029 -0.31556 D5 3.10292 0.00000 0.00000 -0.00024 -0.00024 3.10268 D6 0.31548 0.00000 0.00000 0.00009 0.00009 0.31556 D7 -0.62469 0.00000 0.00000 -0.00034 -0.00034 -0.62503 D8 2.87106 0.00000 0.00000 -0.00002 -0.00002 2.87103 D9 -0.31522 -0.00001 0.00000 -0.00035 -0.00035 -0.31556 D10 -3.10256 -0.00002 0.00000 -0.00013 -0.00013 -3.10268 D11 -2.87126 0.00001 0.00000 0.00023 0.00023 -2.87103 D12 0.62458 0.00000 0.00000 0.00045 0.00045 0.62503 D13 3.10273 0.00001 0.00000 -0.00004 -0.00004 3.10268 D14 -0.62490 0.00001 0.00000 -0.00013 -0.00013 -0.62503 D15 0.31539 0.00000 0.00000 0.00017 0.00017 0.31556 D16 2.87095 0.00000 0.00000 0.00008 0.00008 2.87103 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-5.716888D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,5) 1.076 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4572 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0206 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3921 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,13) 3.1996 -DE/DX = 0.0 ! ! R9 R(2,3) 1.076 -DE/DX = 0.0 ! ! R10 R(2,6) 1.0742 -DE/DX = 0.0 ! ! R11 R(2,7) 1.3892 -DE/DX = 0.0 ! ! R12 R(2,12) 2.6769 -DE/DX = 0.0 ! ! R13 R(2,13) 3.1997 -DE/DX = 0.0 ! ! R14 R(2,14) 2.0207 -DE/DX = 0.0 ! ! R15 R(2,15) 2.4575 -DE/DX = 0.0 ! ! R16 R(2,16) 2.3924 -DE/DX = 0.0 ! ! R17 R(3,12) 3.4797 -DE/DX = 0.0 ! ! R18 R(3,14) 2.4574 -DE/DX = 0.0 ! ! R19 R(4,10) 2.3923 -DE/DX = 0.0 ! ! R20 R(4,12) 2.7768 -DE/DX = 0.0 ! ! R21 R(5,10) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,12) 2.7771 -DE/DX = 0.0 ! ! R23 R(6,14) 2.3925 -DE/DX = 0.0 ! ! R24 R(7,8) 1.0758 -DE/DX = 0.0 ! ! R25 R(7,9) 3.4794 -DE/DX = 0.0 ! ! R26 R(7,10) 2.6767 -DE/DX = 0.0 ! ! R27 R(7,11) 2.7765 -DE/DX = 0.0 ! ! R28 R(7,12) 2.8788 -DE/DX = 0.0 ! ! R29 R(7,13) 3.5738 -DE/DX = 0.0 ! ! R30 R(7,14) 2.6767 -DE/DX = 0.0 ! ! R31 R(7,16) 2.7768 -DE/DX = 0.0 ! ! R32 R(8,10) 3.1993 -DE/DX = 0.0 ! ! R33 R(8,12) 3.5736 -DE/DX = 0.0 ! ! R34 R(8,14) 3.1995 -DE/DX = 0.0 ! ! R35 R(9,10) 1.076 -DE/DX = 0.0 ! ! R36 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R37 R(10,12) 1.3892 -DE/DX = 0.0 ! ! R38 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R39 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R40 R(14,15) 1.076 -DE/DX = 0.0 ! ! R41 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(4,1,5) 113.8243 -DE/DX = 0.0 ! ! A2 A(4,1,7) 118.8806 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.0132 -DE/DX = 0.0 ! ! A4 A(3,2,6) 113.8236 -DE/DX = 0.0 ! ! A5 A(3,2,7) 119.0061 -DE/DX = 0.0 ! ! A6 A(6,2,7) 118.8734 -DE/DX = 0.0 ! ! A7 A(1,7,2) 120.5096 -DE/DX = 0.0 ! ! A8 A(1,7,8) 118.1865 -DE/DX = 0.0 ! ! A9 A(2,7,8) 118.194 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8253 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0095 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8825 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.1864 -DE/DX = 0.0 ! ! A14 A(10,12,14) 120.5149 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1869 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.9959 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8787 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8273 -DE/DX = 0.0 ! ! D1 D(4,1,7,2) 35.7742 -DE/DX = 0.0 ! ! D2 D(4,1,7,8) -164.5156 -DE/DX = 0.0 ! ! D3 D(5,1,7,2) -177.7741 -DE/DX = 0.0 ! ! D4 D(5,1,7,8) -18.0639 -DE/DX = 0.0 ! ! D5 D(3,2,7,1) 177.7842 -DE/DX = 0.0 ! ! D6 D(3,2,7,8) 18.0755 -DE/DX = 0.0 ! ! D7 D(6,2,7,1) -35.7919 -DE/DX = 0.0 ! ! D8 D(6,2,7,8) 164.4994 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) -18.0607 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) -177.7634 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -164.5113 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 35.786 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) 177.7732 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) -35.8039 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0706 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.4934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|16-Feb-2010|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,0.1369656498,-0.326734835,0.0951057778|C,0.2190171544,-0.25835477 ,2.5050737015|H,0.7531914093,0.0100637947,3.3997137986|H,-0.9363797023 ,-0.3022762799,0.0590544564|H,0.6085338701,-0.110664418,-0.8475844823| H,-0.8494211714,-0.2295068583,2.6125081592|C,0.7775073496,0.0461862705 ,1.2700365673|H,1.8303549967,0.2633805699,1.2279459069|H,-0.2183525098 ,-2.6070198747,-0.7486792697|C,0.3158217178,-2.3387739347,0.1460081403 |H,1.384280103,-2.3671011108,0.038447777|C,-0.2425568696,-2.6435464555 ,1.3809797387|H,-1.295387376,-2.8610057938,1.4229238011|C,0.3977635365 ,-2.2704812585,2.5560403039|H,-0.0740775366,-2.4869211967,3.4985197851 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FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 16 00:27:57 2010.