Entering Link 1 = C:\G09W\l1.exe PID= 636. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Feb-2010 ****************************************** %chk=C:\Documents and Settings\jw1707\My Documents\Year3labs.3\dielsalder\Diels_ TS_optfreq9.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=6,13=1/2; 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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ----------------- Diels_TS_optfreq9 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.87149 0.57175 -0.48483 C -0.90705 2.10667 -0.36504 H -1.75414 0.03651 -0.76648 H -1.81442 2.6379 -0.56346 C 1.43221 2.21479 -1.446 H 2.30877 2.80047 -1.26289 H 0.47834 2.6919 -1.53207 C 1.53013 0.86874 -1.56891 H 2.484 0.39163 -1.48284 H 0.65357 0.28306 -1.75202 C 0.27774 -0.10108 -0.23352 H 0.30245 -1.16755 -0.31676 H 1.1604 0.43416 0.04813 C 0.21088 2.78458 -0.00832 H 1.11825 2.25334 0.1901 H 0.18617 3.85105 0.07491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,10) 2.0037 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.3552 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.9036 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.9706 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.6664 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.5498 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.7148 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.6108 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 120.0 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 120.0 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 120.0 calculate D2E/DX2 analytically ! ! A10 A(5,8,9) 120.0 calculate D2E/DX2 analytically ! ! A11 A(5,8,10) 120.0 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 120.0 calculate D2E/DX2 analytically ! ! A13 A(1,11,12) 120.0 calculate D2E/DX2 analytically ! ! A14 A(1,11,13) 120.0 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A16 A(2,14,15) 120.0 calculate D2E/DX2 analytically ! ! A17 A(2,14,16) 120.0 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -179.9998 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) -180.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,12) -179.9999 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,13) 0.0001 calculate D2E/DX2 analytically ! ! D7 D(3,1,11,12) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,13) -180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,14,16) 179.9998 calculate D2E/DX2 analytically ! ! D11 D(4,2,14,15) -180.0 calculate D2E/DX2 analytically ! ! D12 D(4,2,14,16) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(6,5,8,9) -0.0002 calculate D2E/DX2 analytically ! ! D14 D(6,5,8,10) 179.9999 calculate D2E/DX2 analytically ! ! D15 D(7,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D16 D(7,5,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 65 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 -0.871485 0.571748 -0.484831 2 6 0 -0.907051 2.106670 -0.365040 3 1 0 -1.754145 0.036508 -0.766485 4 1 0 -1.814422 2.637901 -0.563461 5 6 0 1.432211 2.214794 -1.446002 6 1 0 2.308768 2.800471 -1.262890 7 1 0 0.478344 2.691898 -1.532070 8 6 0 1.530128 0.868735 -1.568908 9 1 0 2.483996 0.391631 -1.482840 10 1 0 0.653571 0.283058 -1.752018 11 6 0 0.277739 -0.101078 -0.233522 12 1 0 0.302451 -1.167549 -0.316755 13 1 0 1.160399 0.434163 0.048132 14 6 0 0.210876 2.784576 -0.008318 15 1 0 1.118248 2.253345 0.190103 16 1 0 0.186166 3.851047 0.074910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 H 2.272510 1.070000 2.610000 0.000000 5 C 2.988388 2.579208 3.919125 3.390948 0.000000 6 H 3.960630 3.410130 4.938945 4.185251 1.070000 7 H 2.722827 1.903620 3.552637 2.489557 1.070000 8 C 2.651636 2.986909 3.481801 3.914957 1.355200 9 H 3.505384 3.961065 4.312901 4.936333 2.105120 10 H 2.003722 2.772149 2.613266 3.612333 2.105120 11 C 1.355200 2.509019 2.105120 3.462370 2.857652 12 H 2.105120 3.490808 2.425200 4.361590 3.740562 13 H 2.105120 2.691159 3.052261 3.752342 2.340292 14 C 2.509019 1.355200 3.462370 2.105120 1.970595 15 H 2.691159 2.105120 3.752342 3.052261 1.666402 16 H 3.490808 2.105120 4.361590 2.425200 2.557954 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 C 2.105120 2.105120 0.000000 9 H 2.425200 3.052261 1.070000 0.000000 10 H 3.052261 2.425200 1.070000 1.853294 0.000000 11 C 3.688315 3.086614 2.071780 2.582853 1.610789 12 H 4.545951 4.050095 2.687292 2.924028 2.070635 13 H 2.938868 2.838945 1.714752 2.024252 1.876233 14 C 2.444454 1.549822 2.801127 3.614896 3.081243 15 H 1.956495 1.888832 2.276161 2.851313 2.805314 16 H 2.720084 2.002843 3.660951 4.435558 4.035677 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.895200 3.965200 2.535590 0.000000 15 H 2.535590 3.553160 1.825200 1.070000 0.000000 16 H 3.965200 5.035200 3.553160 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.336415 -0.593750 -0.227866 2 6 0 0.049601 -1.439696 -0.218761 3 1 0 2.181935 -0.912148 -0.801119 4 1 0 0.001036 -2.345863 -0.785685 5 6 0 -1.341420 0.730576 -0.304166 6 1 0 -2.242486 1.054619 0.173303 7 1 0 -1.303681 -0.225579 -0.782958 8 6 0 -0.247980 1.531172 -0.302487 9 1 0 -0.285720 2.487328 0.176305 10 1 0 0.653086 1.207128 -0.779955 11 6 0 1.397925 0.553948 0.490168 12 1 0 2.292010 1.141716 0.483840 13 1 0 0.552405 0.872345 1.063421 14 6 0 -1.021288 -1.036430 0.507284 15 1 0 -0.972723 -0.130263 1.074208 16 1 0 -1.915375 -1.624196 0.513608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4617800 4.2696156 2.4964936 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6311742930 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.274848528618 A.U. after 15 cycles Convg = 0.4543D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=8.00D-02 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.71D-03 Max=2.50D-02 LinEq1: Iter= 2 NonCon= 48 RMS=5.43D-04 Max=5.53D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.13D-04 Max=9.16D-04 LinEq1: Iter= 4 NonCon= 48 RMS=1.70D-05 Max=1.13D-04 LinEq1: Iter= 5 NonCon= 17 RMS=2.22D-06 Max=1.15D-05 LinEq1: Iter= 6 NonCon= 0 RMS=3.48D-07 Max=2.05D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (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 -- -1.44321 -1.18038 -1.16053 -0.87216 -0.83088 Alpha occ. eigenvalues -- -0.68498 -0.63386 -0.60955 -0.55669 -0.52246 Alpha occ. eigenvalues -- -0.51827 -0.47392 -0.45372 -0.45034 -0.40614 Alpha occ. eigenvalues -- -0.32562 -0.31091 Alpha virt. eigenvalues -- 0.02206 0.03880 0.09086 0.14125 0.15083 Alpha virt. eigenvalues -- 0.15528 0.15754 0.16681 0.16793 0.18216 Alpha virt. eigenvalues -- 0.18778 0.19297 0.20139 0.20462 0.20704 Alpha virt. eigenvalues -- 0.20962 0.21735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184587 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207984 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.870811 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870040 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.273316 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891568 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.833829 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.274344 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891347 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844501 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.194238 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.881893 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.864237 0.000000 0.000000 0.000000 14 C 0.000000 4.177503 0.000000 0.000000 15 H 0.000000 0.000000 0.858244 0.000000 16 H 0.000000 0.000000 0.000000 0.881557 Mulliken atomic charges: 1 1 C -0.184587 2 C -0.207984 3 H 0.129189 4 H 0.129960 5 C -0.273316 6 H 0.108432 7 H 0.166171 8 C -0.274344 9 H 0.108653 10 H 0.155499 11 C -0.194238 12 H 0.118107 13 H 0.135763 14 C -0.177503 15 H 0.141756 16 H 0.118443 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055398 2 C -0.078025 5 C 0.001286 8 C -0.010192 11 C 0.059632 14 C 0.082696 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.184587 2 C -0.207984 3 H 0.129189 4 H 0.129960 5 C -0.273316 6 H 0.108432 7 H 0.166171 8 C -0.274344 9 H 0.108653 10 H 0.155499 11 C -0.194238 12 H 0.118107 13 H 0.135763 14 C -0.177503 15 H 0.141756 16 H 0.118443 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055398 2 C -0.078025 3 H 0.000000 4 H 0.000000 5 C 0.001286 6 H 0.000000 7 H 0.000000 8 C -0.010192 9 H 0.000000 10 H 0.000000 11 C 0.059632 12 H 0.000000 13 H 0.000000 14 C 0.082696 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2581 Y= 0.1998 Z= 0.3884 Tot= 0.5073 N-N= 1.456311742930D+02 E-N=-2.148799861125D+02 KE=-5.296542302585D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.859 5.632 52.593 -6.983 10.297 20.723 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003672016 0.079155041 0.032151321 2 6 -0.010143069 -0.087853912 0.024772024 3 1 -0.018751348 -0.001304264 -0.005206415 4 1 -0.018946535 0.001195749 -0.004756422 5 6 0.060224943 -0.040229454 -0.070638249 6 1 0.019648152 0.016105568 -0.002288514 7 1 -0.003521796 0.025586623 -0.071299176 8 6 0.046979171 0.051584014 -0.055851838 9 1 0.019032965 -0.012922282 -0.002085650 10 1 -0.001240145 -0.014771610 -0.062092685 11 6 -0.066945074 -0.011513909 0.044446278 12 1 0.004555619 -0.022060511 0.001421531 13 1 0.019703641 -0.006628835 0.049565380 14 6 -0.069367491 0.002818046 0.056957658 15 1 0.019662206 -0.002303403 0.057995672 16 1 0.002780776 0.023143139 0.006909084 ------------------------------------------------------------------- Cartesian Forces: Max 0.087853912 RMS 0.037677974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080728328 RMS 0.028561126 Search for a saddle point. Step number 1 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00347 0.00568 0.01807 0.02554 0.02669 Eigenvalues --- 0.03094 0.03562 0.03962 0.04642 0.04893 Eigenvalues --- 0.05842 0.06236 0.06707 0.08338 0.09827 Eigenvalues --- 0.09949 0.10009 0.10326 0.10590 0.11372 Eigenvalues --- 0.12191 0.13346 0.14177 0.15116 0.17740 Eigenvalues --- 0.21980 0.26390 0.39975 0.40153 0.40354 Eigenvalues --- 0.40548 0.41271 0.41281 0.41817 0.42367 Eigenvalues --- 0.43118 0.44087 0.60618 0.74718 0.75281 Eigenvalues --- 0.93657 1.477871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D11 D15 1 0.57804 0.42561 -0.32305 0.31928 0.21659 D8 D14 D5 R6 R13 1 -0.21592 -0.18264 -0.12735 -0.12520 0.11523 RFO step: Lambda0=3.379774135D-02 Lambda=-1.17830353D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.03845510 RMS(Int)= 0.00155758 Iteration 2 RMS(Cart)= 0.00195682 RMS(Int)= 0.00057196 Iteration 3 RMS(Cart)= 0.00001708 RMS(Int)= 0.00057194 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00057194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.05182 0.00000 -0.06688 -0.06699 2.84319 R2 2.02201 0.01749 0.00000 0.01056 0.01056 2.03257 R3 3.78649 0.05860 0.00000 0.08021 0.08009 3.86657 R4 2.56096 -0.00898 0.00000 0.00310 0.00305 2.56401 R5 2.02201 0.01754 0.00000 0.00940 0.00940 2.03141 R6 3.59732 0.06521 0.00000 0.09545 0.09533 3.69265 R7 2.56096 -0.00190 0.00000 0.00891 0.00900 2.56996 R8 2.02201 0.02452 0.00000 0.01005 0.01005 2.03205 R9 2.02201 0.05275 0.00000 0.01132 0.01129 2.03329 R10 2.56096 -0.00967 0.00000 0.00754 0.00764 2.56860 R11 3.72389 0.02126 0.00000 -0.09554 -0.09523 3.62865 R12 3.14904 0.06527 0.00000 0.06863 0.06776 3.21681 R13 2.92874 0.02276 0.00000 0.00765 0.00810 2.93684 R14 2.02201 0.02256 0.00000 0.00787 0.00787 2.02988 R15 2.02201 0.04685 0.00000 0.01524 0.01515 2.03715 R16 3.24041 0.08073 0.00000 0.06496 0.06558 3.30599 R17 3.04395 0.00967 0.00000 0.02569 0.02543 3.06938 R18 2.02201 0.02198 0.00000 0.01067 0.01067 2.03267 R19 2.02201 0.03054 0.00000 0.00793 0.00795 2.02996 R20 2.02201 0.02787 0.00000 0.00205 0.00214 2.02414 R21 2.02201 0.02354 0.00000 0.01420 0.01420 2.03621 A1 2.09440 -0.03213 0.00000 0.00162 0.00166 2.09606 A2 2.09440 0.04682 0.00000 0.01124 0.01085 2.10525 A3 2.09440 -0.01468 0.00000 -0.01285 -0.01283 2.08156 A4 2.09440 -0.03283 0.00000 0.00107 0.00099 2.09539 A5 2.09440 0.04812 0.00000 0.00744 0.00719 2.10159 A6 2.09440 -0.01529 0.00000 -0.00851 -0.00856 2.08584 A7 2.09440 0.01109 0.00000 0.00912 0.00785 2.10225 A8 2.09440 0.01602 0.00000 -0.00311 -0.00437 2.09002 A9 2.09440 -0.02711 0.00000 -0.00601 -0.00701 2.08738 A10 2.09440 0.01799 0.00000 0.00427 0.00416 2.09855 A11 2.09440 -0.02870 0.00000 -0.01036 -0.01037 2.08402 A12 2.09440 0.01071 0.00000 0.00610 0.00599 2.10038 A13 2.09440 0.00293 0.00000 -0.00358 -0.00382 2.09058 A14 2.09440 0.00368 0.00000 0.01937 0.01896 2.11335 A15 2.09440 -0.00661 0.00000 -0.01579 -0.01603 2.07837 A16 2.09440 0.01084 0.00000 0.02833 0.02666 2.12106 A17 2.09440 -0.00084 0.00000 -0.01330 -0.01503 2.07936 A18 2.09440 -0.00999 0.00000 -0.01503 -0.01677 2.07762 D1 0.00000 -0.00434 0.00000 -0.00021 -0.00051 -0.00051 D2 -3.14159 -0.01868 0.00000 0.02919 0.02886 -3.11273 D3 -3.14159 0.00601 0.00000 -0.02724 -0.02786 3.11374 D4 0.00000 -0.00832 0.00000 0.00216 0.00152 0.00152 D5 -3.14159 -0.00691 0.00000 0.03683 0.03688 -3.10471 D6 0.00000 -0.03693 0.00000 0.08301 0.08252 0.08252 D7 0.00000 0.00344 0.00000 0.00981 0.00976 0.00977 D8 -3.14159 -0.02658 0.00000 0.05599 0.05540 -3.08619 D9 0.00000 0.01925 0.00000 -0.12545 -0.12602 -0.12602 D10 3.14159 0.01072 0.00000 -0.01614 -0.01613 3.12546 D11 -3.14159 0.00491 0.00000 -0.09605 -0.09680 3.04479 D12 0.00000 -0.00362 0.00000 0.01326 0.01309 0.01308 D13 0.00000 0.00072 0.00000 0.02543 0.02523 0.02523 D14 3.14159 0.01083 0.00000 0.04810 0.04820 -3.09340 D15 3.14159 -0.00669 0.00000 -0.06474 -0.06454 3.07705 D16 0.00000 0.00341 0.00000 -0.04208 -0.04157 -0.04157 Item Value Threshold Converged? Maximum Force 0.080728 0.000450 NO RMS Force 0.028561 0.000300 NO Maximum Displacement 0.115253 0.001800 NO RMS Displacement 0.038901 0.001200 NO Predicted change in Energy=-1.811429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.884711 0.580920 -0.457888 2 6 0 -0.909056 2.081506 -0.351460 3 1 0 -1.776991 0.044893 -0.728810 4 1 0 -1.818492 2.620426 -0.546561 5 6 0 1.437924 2.231884 -1.429399 6 1 0 2.320592 2.824102 -1.266668 7 1 0 0.482487 2.705338 -1.573265 8 6 0 1.545104 0.883083 -1.558986 9 1 0 2.504047 0.406203 -1.476265 10 1 0 0.662785 0.299522 -1.766553 11 6 0 0.264505 -0.108434 -0.245656 12 1 0 0.274517 -1.178084 -0.358620 13 1 0 1.159771 0.391128 0.075057 14 6 0 0.223338 2.768200 -0.042204 15 1 0 1.123992 2.263626 0.243362 16 1 0 0.185984 3.843605 0.013921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504553 0.000000 3 H 1.075587 2.245773 0.000000 4 H 2.244859 1.074976 2.582306 0.000000 5 C 3.010673 2.587061 3.950878 3.396265 0.000000 6 H 3.994992 3.437976 4.980309 4.206192 1.075317 7 H 2.761603 1.954064 3.591144 2.521078 1.075972 8 C 2.684720 2.986175 3.525347 3.918819 1.359243 9 H 3.542781 3.964984 4.360794 4.944844 2.114692 10 H 2.046101 2.765617 2.663504 3.609946 2.109155 11 C 1.356816 2.486821 2.103487 3.446172 2.873195 12 H 2.108971 3.467827 2.416899 4.341046 3.758718 13 H 2.121310 2.705428 3.064417 3.771767 2.393562 14 C 2.486918 1.359965 3.448064 2.108384 1.920199 15 H 2.712589 2.126092 3.779365 3.067491 1.702260 16 H 3.466137 2.106563 4.339946 2.414173 2.499634 6 7 8 9 10 6 H 0.000000 7 H 1.867280 0.000000 8 C 2.110542 2.109495 0.000000 9 H 2.433890 3.063027 1.074165 0.000000 10 H 3.061326 2.420293 1.078015 1.867056 0.000000 11 C 3.724208 3.118874 2.085156 2.606683 1.624248 12 H 4.585681 4.074258 2.702532 2.954641 2.077581 13 H 3.011162 2.920830 1.749456 2.052780 1.909689 14 C 2.429178 1.554110 2.757056 3.582903 3.043167 15 H 2.006532 1.976555 2.309045 2.882999 2.847836 16 H 2.689952 1.975531 3.617448 4.405655 3.994740 11 12 13 14 15 11 C 0.000000 12 H 1.075645 0.000000 13 H 1.074207 1.853153 0.000000 14 C 2.884114 3.959280 2.557563 0.000000 15 H 2.569927 3.595742 1.880387 1.071131 0.000000 16 H 3.961333 5.036267 3.587700 1.077516 1.851711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.453516 0.244967 -0.212467 2 6 0 -0.448663 1.364695 -0.199956 3 1 0 -2.361585 0.341527 -0.780777 4 1 0 -0.636609 2.263066 -0.759579 5 6 0 1.499802 -0.334836 -0.289189 6 1 0 2.467151 -0.418177 0.172978 7 1 0 1.222649 0.561364 -0.816189 8 6 0 0.662302 -1.405372 -0.298567 9 1 0 0.954417 -2.324865 0.173695 10 1 0 -0.287776 -1.329732 -0.802299 11 6 0 -1.213427 -0.906686 0.463553 12 1 0 -1.925551 -1.711535 0.417644 13 1 0 -0.341009 -1.015997 1.080690 14 6 0 0.716727 1.236201 0.489145 15 1 0 0.900554 0.395471 1.126877 16 1 0 1.428408 2.045059 0.471846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607285 4.2146000 2.4891226 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5254678736 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.256663536181 A.U. after 19 cycles Convg = 0.5217D-08 -V/T = 1.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003343601 0.064473337 0.026000397 2 6 -0.010216629 -0.073523988 0.022678355 3 1 -0.016043239 -0.000562516 -0.004408963 4 1 -0.015890287 0.000996043 -0.004230709 5 6 0.053792255 -0.035705510 -0.064283864 6 1 0.015143461 0.013697536 -0.000929707 7 1 0.000129719 0.023218749 -0.068525564 8 6 0.039127519 0.045627593 -0.050378671 9 1 0.014927469 -0.011108557 -0.001035791 10 1 0.003096859 -0.011187340 -0.057245328 11 6 -0.057357609 -0.013365245 0.042968303 12 1 0.004006542 -0.017924767 0.000798254 13 1 0.015913125 -0.006441436 0.043632313 14 6 -0.062076718 0.005619661 0.056049867 15 1 0.016333912 -0.002971240 0.052932950 16 1 0.002457223 0.019157680 0.005978157 ------------------------------------------------------------------- Cartesian Forces: Max 0.073523988 RMS 0.033430531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069980394 RMS 0.023855890 Search for a saddle point. Step number 2 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.00472 0.00568 0.01823 0.02555 0.02689 Eigenvalues --- 0.03094 0.03648 0.04041 0.04647 0.04919 Eigenvalues --- 0.05840 0.06051 0.06655 0.08356 0.09832 Eigenvalues --- 0.09946 0.10008 0.10338 0.10592 0.11369 Eigenvalues --- 0.12246 0.13328 0.14174 0.15090 0.17884 Eigenvalues --- 0.21992 0.26628 0.39967 0.40151 0.40352 Eigenvalues --- 0.40542 0.41273 0.41288 0.41790 0.42369 Eigenvalues --- 0.43056 0.44057 0.60575 0.74714 0.75281 Eigenvalues --- 0.93615 1.475001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D11 D6 D15 1 0.62163 0.41937 0.31639 -0.29085 0.23019 D8 D14 D16 D5 R6 1 -0.19276 -0.18261 0.12368 -0.11829 -0.10509 RFO step: Lambda0=2.839409306D-02 Lambda=-9.73404595D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.03451392 RMS(Int)= 0.00144309 Iteration 2 RMS(Cart)= 0.00143260 RMS(Int)= 0.00056819 Iteration 3 RMS(Cart)= 0.00000963 RMS(Int)= 0.00056818 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00056818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84319 -0.04229 0.00000 -0.05787 -0.05798 2.78521 R2 2.03257 0.01470 0.00000 0.00991 0.00991 2.04248 R3 3.86657 0.04981 0.00000 0.07551 0.07538 3.94195 R4 2.56401 -0.00695 0.00000 0.00501 0.00497 2.56898 R5 2.03141 0.01471 0.00000 0.00869 0.00869 2.04010 R6 3.69265 0.05482 0.00000 0.09431 0.09416 3.78681 R7 2.56996 -0.00027 0.00000 0.01174 0.01184 2.58180 R8 2.03205 0.01983 0.00000 0.00992 0.00992 2.04198 R9 2.03329 0.04253 0.00000 0.00805 0.00798 2.04128 R10 2.56860 -0.00707 0.00000 0.00937 0.00948 2.57807 R11 3.62865 0.02574 0.00000 -0.09902 -0.09870 3.52995 R12 3.21681 0.05484 0.00000 0.08473 0.08391 3.30072 R13 2.93684 0.02587 0.00000 0.03814 0.03858 2.97542 R14 2.02988 0.01818 0.00000 0.00755 0.00755 2.03743 R15 2.03715 0.03769 0.00000 0.01185 0.01177 2.04892 R16 3.30599 0.06998 0.00000 0.07512 0.07568 3.38167 R17 3.06938 0.01381 0.00000 0.04950 0.04929 3.11868 R18 2.03267 0.01778 0.00000 0.00926 0.00926 2.04194 R19 2.02996 0.02578 0.00000 0.00685 0.00685 2.03681 R20 2.02414 0.02386 0.00000 0.00104 0.00119 2.02534 R21 2.03621 0.01935 0.00000 0.01346 0.01346 2.04967 A1 2.09606 -0.02584 0.00000 0.00111 0.00119 2.09724 A2 2.10525 0.03663 0.00000 0.00645 0.00608 2.11132 A3 2.08156 -0.01060 0.00000 -0.00810 -0.00806 2.07351 A4 2.09539 -0.02645 0.00000 0.00208 0.00202 2.09741 A5 2.10159 0.03813 0.00000 0.00286 0.00259 2.10418 A6 2.08584 -0.01138 0.00000 -0.00565 -0.00566 2.08018 A7 2.10225 0.00710 0.00000 0.00250 0.00115 2.10340 A8 2.09002 0.01285 0.00000 -0.00623 -0.00756 2.08246 A9 2.08738 -0.02034 0.00000 -0.00351 -0.00455 2.08283 A10 2.09855 0.01468 0.00000 0.00274 0.00266 2.10121 A11 2.08402 -0.02210 0.00000 -0.00497 -0.00495 2.07907 A12 2.10038 0.00729 0.00000 0.00189 0.00181 2.10219 A13 2.09058 0.00381 0.00000 -0.00069 -0.00082 2.08976 A14 2.11335 0.00227 0.00000 0.01294 0.01268 2.12603 A15 2.07837 -0.00508 0.00000 -0.01365 -0.01378 2.06459 A16 2.12106 0.00890 0.00000 0.02154 0.01976 2.14082 A17 2.07936 0.00007 0.00000 -0.01466 -0.01635 2.06301 A18 2.07762 -0.00850 0.00000 -0.01729 -0.01902 2.05861 D1 -0.00051 -0.00424 0.00000 -0.00286 -0.00315 -0.00366 D2 -3.11273 -0.01589 0.00000 0.02551 0.02519 -3.08753 D3 3.11374 0.00393 0.00000 -0.02657 -0.02712 3.08662 D4 0.00152 -0.00772 0.00000 0.00180 0.00122 0.00274 D5 -3.10471 -0.00530 0.00000 0.03356 0.03363 -3.07108 D6 0.08252 -0.03084 0.00000 0.07028 0.06986 0.15238 D7 0.00977 0.00255 0.00000 0.01018 0.01012 0.01988 D8 -3.08619 -0.02298 0.00000 0.04690 0.04635 -3.03985 D9 -0.12602 0.01345 0.00000 -0.12153 -0.12198 -0.24799 D10 3.12546 0.00893 0.00000 -0.00968 -0.00977 3.11569 D11 3.04479 0.00212 0.00000 -0.09344 -0.09404 2.95075 D12 0.01308 -0.00240 0.00000 0.01840 0.01817 0.03125 D13 0.02523 0.00059 0.00000 0.02673 0.02649 0.05172 D14 -3.09340 0.00711 0.00000 0.04393 0.04395 -3.04944 D15 3.07705 -0.00406 0.00000 -0.06509 -0.06485 3.01221 D16 -0.04157 0.00246 0.00000 -0.04790 -0.04738 -0.08896 Item Value Threshold Converged? Maximum Force 0.069980 0.000450 NO RMS Force 0.023856 0.000300 NO Maximum Displacement 0.113080 0.001800 NO RMS Displacement 0.034394 0.001200 NO Predicted change in Energy=-1.634385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893301 0.588557 -0.435391 2 6 0 -0.906568 2.059365 -0.341377 3 1 0 -1.793828 0.053214 -0.701204 4 1 0 -1.814879 2.607659 -0.540944 5 6 0 1.433174 2.248002 -1.416215 6 1 0 2.322308 2.843783 -1.267518 7 1 0 0.484335 2.720913 -1.623301 8 6 0 1.550605 0.895939 -1.555272 9 1 0 2.514510 0.420520 -1.469861 10 1 0 0.668392 0.311047 -1.790185 11 6 0 0.255678 -0.113949 -0.249846 12 1 0 0.256765 -1.185672 -0.387659 13 1 0 1.158150 0.356376 0.105203 14 6 0 0.241089 2.748343 -0.067922 15 1 0 1.126836 2.272532 0.303201 16 1 0 0.192530 3.831288 -0.031703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473870 0.000000 3 H 1.080832 2.222914 0.000000 4 H 2.221986 1.079576 2.559554 0.000000 5 C 3.021301 2.581715 3.967604 3.383091 0.000000 6 H 4.014800 3.449447 5.005054 4.207134 1.080567 7 H 2.802847 2.003892 3.627245 2.543759 1.080196 8 C 2.705788 2.977381 3.553146 3.909645 1.364258 9 H 3.565324 3.957658 4.391756 4.938630 2.124112 10 H 2.085991 2.763359 2.704604 3.605782 2.115783 11 C 1.359446 2.466270 2.105266 3.432069 2.885434 12 H 2.114903 3.447571 2.416212 4.324877 3.772530 13 H 2.134151 2.713423 3.075122 3.784796 2.443072 14 C 2.467093 1.366229 3.435935 2.114367 1.867968 15 H 2.731711 2.143747 3.803220 3.078730 1.746665 16 H 3.443443 2.107991 4.320613 2.405470 2.441898 6 7 8 9 10 6 H 0.000000 7 H 1.876119 0.000000 8 C 2.114811 2.114731 0.000000 9 H 2.439280 3.071963 1.078161 0.000000 10 H 3.069751 2.422639 1.084243 1.876897 0.000000 11 C 3.748973 3.158339 2.097820 2.622292 1.650333 12 H 4.612714 4.103657 2.714856 2.974630 2.092052 13 H 3.070313 3.005459 1.789505 2.079580 1.958166 14 C 2.404082 1.574524 2.712645 3.542969 3.014828 15 H 2.054906 2.079726 2.351279 2.915362 2.905144 16 H 2.652990 1.962465 3.575179 4.369580 3.963685 11 12 13 14 15 11 C 0.000000 12 H 1.080547 0.000000 13 H 1.077832 1.852922 0.000000 14 C 2.868105 3.947017 2.567582 0.000000 15 H 2.600014 3.632284 1.926613 1.071763 0.000000 16 H 3.951769 5.029982 3.609180 1.084639 1.847920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.468835 0.191946 -0.202240 2 6 0 -0.528988 1.327178 -0.187160 3 1 0 -2.385140 0.253037 -0.772196 4 1 0 -0.750657 2.222604 -0.748014 5 6 0 1.520445 -0.240287 -0.277313 6 1 0 2.499610 -0.283153 0.177686 7 1 0 1.222406 0.620805 -0.857414 8 6 0 0.744166 -1.361951 -0.298797 9 1 0 1.083148 -2.269033 0.175254 10 1 0 -0.200235 -1.339953 -0.830968 11 6 0 -1.176736 -0.966721 0.446037 12 1 0 -1.849340 -1.808793 0.367917 13 1 0 -0.325611 -1.051859 1.101827 14 6 0 0.660420 1.235507 0.478789 15 1 0 0.869088 0.457287 1.185547 16 1 0 1.333897 2.085032 0.444461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6514043 4.1752052 2.4946625 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4695689305 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.239947408099 A.U. after 14 cycles Convg = 0.7347D-08 -V/T = 1.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004365171 0.050893774 0.020870758 2 6 -0.011249638 -0.060587556 0.020602587 3 1 -0.013333180 -0.000038769 -0.003621910 4 1 -0.012983912 0.000831274 -0.003631872 5 6 0.043257561 -0.028079101 -0.054556449 6 1 0.011437940 0.011467369 0.000064701 7 1 0.002670644 0.021249181 -0.066362401 8 6 0.030659616 0.036840387 -0.043934940 9 1 0.011329623 -0.009341866 -0.000196178 10 1 0.006256299 -0.008350480 -0.052442322 11 6 -0.045892869 -0.014192676 0.039170491 12 1 0.003501310 -0.014122176 0.000401444 13 1 0.012687183 -0.005989718 0.038517387 14 6 -0.049535917 0.007788895 0.050510850 15 1 0.013478197 -0.003965400 0.049209282 16 1 0.002082313 0.015596863 0.005398573 ------------------------------------------------------------------- Cartesian Forces: Max 0.066362401 RMS 0.028649831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057659012 RMS 0.019245593 Search for a saddle point. Step number 3 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03053 0.00568 0.01833 0.02554 0.02716 Eigenvalues --- 0.03093 0.03716 0.04192 0.04671 0.05115 Eigenvalues --- 0.05664 0.05839 0.06599 0.08406 0.09862 Eigenvalues --- 0.09938 0.10004 0.10358 0.10594 0.11358 Eigenvalues --- 0.12334 0.13280 0.14170 0.15035 0.18265 Eigenvalues --- 0.22035 0.26952 0.39933 0.40145 0.40345 Eigenvalues --- 0.40543 0.41272 0.41302 0.41738 0.42366 Eigenvalues --- 0.42877 0.43997 0.60454 0.74703 0.75277 Eigenvalues --- 0.93489 1.466641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D11 D6 D15 1 0.66210 0.38683 0.29397 -0.26408 0.22975 D14 D8 D16 R12 D5 1 -0.18382 -0.17278 0.12475 -0.11075 -0.10243 RFO step: Lambda0=8.703544618D-03 Lambda=-7.88800579D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.03197960 RMS(Int)= 0.00084706 Iteration 2 RMS(Cart)= 0.00123301 RMS(Int)= 0.00026131 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00026131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78521 -0.03325 0.00000 -0.05228 -0.05230 2.73291 R2 2.04248 0.01202 0.00000 0.01141 0.01141 2.05388 R3 3.94195 0.04004 0.00000 0.08341 0.08339 4.02535 R4 2.56898 -0.00324 0.00000 0.00638 0.00637 2.57535 R5 2.04010 0.01202 0.00000 0.01055 0.01055 2.05065 R6 3.78681 0.04379 0.00000 0.09614 0.09611 3.88292 R7 2.58180 0.00344 0.00000 0.01456 0.01457 2.59637 R8 2.04198 0.01574 0.00000 0.01185 0.01185 2.05383 R9 2.04128 0.03329 0.00000 0.00777 0.00775 2.04903 R10 2.57807 -0.00222 0.00000 0.00938 0.00939 2.58747 R11 3.52995 0.02374 0.00000 -0.04562 -0.04557 3.48438 R12 3.30072 0.04620 0.00000 0.12240 0.12227 3.42299 R13 2.97542 0.03023 0.00000 0.11219 0.11226 3.08768 R14 2.03743 0.01423 0.00000 0.00913 0.00913 2.04656 R15 2.04892 0.02928 0.00000 0.01099 0.01098 2.05990 R16 3.38167 0.05766 0.00000 0.10443 0.10451 3.48618 R17 3.11868 0.01866 0.00000 0.09995 0.09992 3.21859 R18 2.04194 0.01396 0.00000 0.00917 0.00917 2.05111 R19 2.03681 0.02125 0.00000 0.00977 0.00977 2.04658 R20 2.02534 0.02117 0.00000 0.00721 0.00725 2.03259 R21 2.04967 0.01566 0.00000 0.01285 0.01285 2.06252 A1 2.09724 -0.01981 0.00000 -0.00531 -0.00530 2.09194 A2 2.11132 0.02690 0.00000 0.00507 0.00500 2.11632 A3 2.07351 -0.00681 0.00000 -0.00030 -0.00031 2.07320 A4 2.09741 -0.02033 0.00000 -0.00339 -0.00342 2.09399 A5 2.10418 0.02849 0.00000 0.00376 0.00369 2.10787 A6 2.08018 -0.00772 0.00000 -0.00124 -0.00126 2.07892 A7 2.10340 0.00334 0.00000 -0.00964 -0.01032 2.09307 A8 2.08246 0.00956 0.00000 -0.00399 -0.00465 2.07781 A9 2.08283 -0.01341 0.00000 0.00288 0.00227 2.08511 A10 2.10121 0.01103 0.00000 0.00443 0.00442 2.10564 A11 2.07907 -0.01497 0.00000 0.00203 0.00204 2.08111 A12 2.10219 0.00382 0.00000 -0.00656 -0.00656 2.09563 A13 2.08976 0.00394 0.00000 0.00602 0.00599 2.09575 A14 2.12603 0.00143 0.00000 0.00372 0.00367 2.12970 A15 2.06459 -0.00404 0.00000 -0.01088 -0.01091 2.05368 A16 2.14082 0.00582 0.00000 0.00583 0.00494 2.14576 A17 2.06301 0.00115 0.00000 -0.00589 -0.00676 2.05625 A18 2.05861 -0.00666 0.00000 -0.01501 -0.01591 2.04270 D1 -0.00366 -0.00348 0.00000 -0.00341 -0.00345 -0.00711 D2 -3.08753 -0.01202 0.00000 0.01408 0.01401 -3.07352 D3 3.08662 0.00245 0.00000 -0.01589 -0.01595 3.07067 D4 0.00274 -0.00609 0.00000 0.00160 0.00151 0.00426 D5 -3.07108 -0.00377 0.00000 0.01954 0.01957 -3.05151 D6 0.15238 -0.02293 0.00000 0.03671 0.03666 0.18904 D7 0.01988 0.00169 0.00000 0.00708 0.00705 0.02694 D8 -3.03985 -0.01747 0.00000 0.02425 0.02415 -3.01570 D9 -0.24799 0.00799 0.00000 -0.07982 -0.07981 -0.32781 D10 3.11569 0.00718 0.00000 0.00171 0.00160 3.11730 D11 2.95075 -0.00003 0.00000 -0.06243 -0.06243 2.88832 D12 0.03125 -0.00085 0.00000 0.01910 0.01899 0.05024 D13 0.05172 0.00066 0.00000 0.02277 0.02268 0.07440 D14 -3.04944 0.00387 0.00000 0.02567 0.02562 -3.02383 D15 3.01221 -0.00212 0.00000 -0.04481 -0.04472 2.96749 D16 -0.08896 0.00110 0.00000 -0.04191 -0.04178 -0.13074 Item Value Threshold Converged? Maximum Force 0.057659 0.000450 NO RMS Force 0.019246 0.000300 NO Maximum Displacement 0.123100 0.001800 NO RMS Displacement 0.031845 0.001200 NO Predicted change in Energy=-2.313541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894429 0.598183 -0.421654 2 6 0 -0.898915 2.041765 -0.334891 3 1 0 -1.804123 0.069644 -0.694391 4 1 0 -1.807738 2.594949 -0.548418 5 6 0 1.418798 2.258463 -1.421622 6 1 0 2.309948 2.861181 -1.267347 7 1 0 0.482482 2.735771 -1.688442 8 6 0 1.549768 0.903397 -1.568018 9 1 0 2.517016 0.427749 -1.462850 10 1 0 0.674925 0.309441 -1.832743 11 6 0 0.250864 -0.117612 -0.239410 12 1 0 0.250559 -1.192376 -0.390997 13 1 0 1.156919 0.336067 0.142867 14 6 0 0.258161 2.733657 -0.069987 15 1 0 1.127513 2.274349 0.366103 16 1 0 0.204049 3.823289 -0.038194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446193 0.000000 3 H 1.086869 2.199523 0.000000 4 H 2.199381 1.085157 2.529523 0.000000 5 C 3.017860 2.568995 3.963207 3.359500 0.000000 6 H 4.013027 3.440599 5.004651 4.188445 1.086838 7 H 2.840760 2.054751 3.650333 2.562146 1.084299 8 C 2.716874 2.968591 3.564681 3.895353 1.369229 9 H 3.570867 3.942832 4.403522 4.923052 2.135252 10 H 2.130122 2.778756 2.738436 3.610631 2.126277 11 C 1.362818 2.448268 2.113066 3.419257 2.899556 12 H 2.125568 3.432798 2.430321 4.313374 3.786193 13 H 2.143692 2.713690 3.088649 3.790727 2.492351 14 C 2.452016 1.373941 3.426348 2.125106 1.843855 15 H 2.741959 2.156826 3.818358 3.091089 1.811369 16 H 3.428557 2.116221 4.307343 2.411729 2.416229 6 7 8 9 10 6 H 0.000000 7 H 1.879543 0.000000 8 C 2.121601 2.123957 0.000000 9 H 2.450039 3.084994 1.082992 0.000000 10 H 3.082912 2.438223 1.090052 1.882582 0.000000 11 C 3.764264 3.208603 2.120096 2.632426 1.703206 12 H 4.630377 4.143367 2.732323 2.985046 2.124659 13 H 3.113579 3.093079 1.844809 2.106323 2.033731 14 C 2.379025 1.633928 2.694846 3.515637 3.026190 15 H 2.100163 2.202302 2.408035 2.947155 2.983392 16 H 2.621312 1.995881 3.560490 4.348465 3.973570 11 12 13 14 15 11 C 0.000000 12 H 1.085402 0.000000 13 H 1.083003 1.855434 0.000000 14 C 2.856307 3.939142 2.569341 0.000000 15 H 2.618518 3.655192 1.951317 1.075598 0.000000 16 H 3.946312 5.028273 3.619594 1.091438 1.848095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.465365 0.198025 -0.204605 2 6 0 -0.539969 1.309244 -0.187033 3 1 0 -2.377130 0.262374 -0.792675 4 1 0 -0.753759 2.202070 -0.765585 5 6 0 1.522591 -0.219691 -0.276147 6 1 0 2.502527 -0.251737 0.192805 7 1 0 1.253994 0.617050 -0.911304 8 6 0 0.760426 -1.356889 -0.302085 9 1 0 1.095780 -2.257662 0.196931 10 1 0 -0.172248 -1.360003 -0.866285 11 6 0 -1.184633 -0.966325 0.445587 12 1 0 -1.852483 -1.816721 0.351252 13 1 0 -0.354602 -1.052907 1.135840 14 6 0 0.655000 1.218325 0.484903 15 1 0 0.842487 0.483975 1.248114 16 1 0 1.327129 2.077427 0.447184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6869462 4.1387150 2.5050358 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2585976131 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.216333243155 A.U. after 14 cycles Convg = 0.7518D-08 -V/T = 1.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006076429 0.035383111 0.016882513 2 6 -0.011498811 -0.044047390 0.019305628 3 1 -0.009748506 0.000204976 -0.002726069 4 1 -0.009381195 0.000677769 -0.002839059 5 6 0.030445254 -0.018224549 -0.042435971 6 1 0.007907313 0.008568606 -0.000111625 7 1 0.005210268 0.018128006 -0.060899969 8 6 0.021097937 0.026294375 -0.035371730 9 1 0.007651189 -0.006988285 0.000093825 10 1 0.008963596 -0.005654097 -0.046040786 11 6 -0.032470956 -0.012348649 0.032241085 12 1 0.002769669 -0.009869717 0.000232048 13 1 0.008574907 -0.006096337 0.033033209 14 6 -0.034608923 0.006792432 0.040580097 15 1 0.009345999 -0.003645448 0.043833279 16 1 0.001818688 0.010825198 0.004223523 ------------------------------------------------------------------- Cartesian Forces: Max 0.060899969 RMS 0.022734846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045254615 RMS 0.014687900 Search for a saddle point. Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04922 0.00569 0.01831 0.02554 0.02717 Eigenvalues --- 0.03091 0.03705 0.04199 0.04674 0.04960 Eigenvalues --- 0.05527 0.05831 0.06560 0.08403 0.09868 Eigenvalues --- 0.09922 0.09999 0.10367 0.10581 0.11348 Eigenvalues --- 0.12367 0.13235 0.14158 0.14982 0.18427 Eigenvalues --- 0.22056 0.27221 0.39854 0.40124 0.40332 Eigenvalues --- 0.40542 0.41269 0.41306 0.41644 0.42327 Eigenvalues --- 0.42670 0.43918 0.60354 0.74673 0.75238 Eigenvalues --- 0.93395 1.457231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D11 D6 D15 1 0.65409 0.36097 0.27008 -0.25957 0.22381 D14 R13 D8 R12 R17 1 -0.19243 -0.17147 -0.16634 -0.15708 -0.11156 RFO step: Lambda0=8.576291243D-06 Lambda=-6.08323225D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.02931418 RMS(Int)= 0.00018292 Iteration 2 RMS(Cart)= 0.00029299 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73291 -0.02202 0.00000 -0.02605 -0.02605 2.70686 R2 2.05388 0.00874 0.00000 0.01027 0.01027 2.06415 R3 4.02535 0.03044 0.00000 0.08209 0.08210 4.10744 R4 2.57535 0.00009 0.00000 -0.00087 -0.00087 2.57448 R5 2.05065 0.00876 0.00000 0.01029 0.01029 2.06094 R6 3.88292 0.03483 0.00000 0.09437 0.09438 3.97729 R7 2.59637 0.00402 0.00000 0.00176 0.00175 2.59813 R8 2.05383 0.01122 0.00000 0.00905 0.00905 2.06288 R9 2.04903 0.02397 0.00000 0.00933 0.00933 2.05836 R10 2.58747 0.00129 0.00000 -0.00230 -0.00231 2.58516 R11 3.48438 0.01636 0.00000 0.08828 0.08827 3.57265 R12 3.42299 0.03856 0.00000 0.12663 0.12666 3.54965 R13 3.08768 0.03097 0.00000 0.14101 0.14099 3.22867 R14 2.04656 0.00991 0.00000 0.00800 0.00800 2.05455 R15 2.05990 0.02013 0.00000 0.00945 0.00945 2.06935 R16 3.48618 0.04525 0.00000 0.11163 0.11161 3.59779 R17 3.21859 0.02027 0.00000 0.11847 0.11848 3.33708 R18 2.05111 0.00974 0.00000 0.00693 0.00693 2.05804 R19 2.04658 0.01536 0.00000 0.01299 0.01299 2.05957 R20 2.03259 0.01661 0.00000 0.01405 0.01404 2.04663 R21 2.06252 0.01084 0.00000 0.00750 0.00750 2.07002 A1 2.09194 -0.01389 0.00000 -0.01503 -0.01504 2.07690 A2 2.11632 0.01828 0.00000 0.00920 0.00921 2.12553 A3 2.07320 -0.00418 0.00000 0.00613 0.00613 2.07932 A4 2.09399 -0.01412 0.00000 -0.01349 -0.01350 2.08049 A5 2.10787 0.01943 0.00000 0.01043 0.01043 2.11831 A6 2.07892 -0.00494 0.00000 0.00313 0.00313 2.08204 A7 2.09307 0.00135 0.00000 -0.01495 -0.01494 2.07813 A8 2.07781 0.00663 0.00000 0.00885 0.00885 2.08667 A9 2.08511 -0.00849 0.00000 0.00629 0.00628 2.09138 A10 2.10564 0.00748 0.00000 0.00884 0.00881 2.11444 A11 2.08111 -0.00888 0.00000 0.00574 0.00570 2.08680 A12 2.09563 0.00133 0.00000 -0.01399 -0.01402 2.08160 A13 2.09575 0.00307 0.00000 0.01116 0.01113 2.10688 A14 2.12970 0.00125 0.00000 -0.00384 -0.00387 2.12583 A15 2.05368 -0.00326 0.00000 -0.00619 -0.00622 2.04746 A16 2.14576 0.00305 0.00000 -0.00283 -0.00282 2.14294 A17 2.05625 0.00174 0.00000 0.01126 0.01126 2.06751 A18 2.04270 -0.00485 0.00000 -0.00833 -0.00833 2.03436 D1 -0.00711 -0.00254 0.00000 -0.00243 -0.00240 -0.00951 D2 -3.07352 -0.00801 0.00000 -0.00353 -0.00349 -3.07702 D3 3.07067 0.00113 0.00000 0.00342 0.00342 3.07409 D4 0.00426 -0.00434 0.00000 0.00232 0.00232 0.00658 D5 -3.05151 -0.00231 0.00000 -0.00259 -0.00261 -3.05412 D6 0.18904 -0.01499 0.00000 -0.01594 -0.01594 0.17310 D7 0.02694 0.00097 0.00000 0.00243 0.00246 0.02939 D8 -3.01570 -0.01171 0.00000 -0.01091 -0.01087 -3.02657 D9 -0.32781 0.00389 0.00000 0.00432 0.00435 -0.32346 D10 3.11730 0.00496 0.00000 0.00526 0.00527 3.12256 D11 2.88832 -0.00113 0.00000 0.00393 0.00396 2.89228 D12 0.05024 -0.00006 0.00000 0.00488 0.00488 0.05512 D13 0.07440 0.00072 0.00000 0.00567 0.00567 0.08007 D14 -3.02383 0.00287 0.00000 -0.00976 -0.00977 -3.03359 D15 2.96749 -0.00135 0.00000 0.00436 0.00436 2.97185 D16 -0.13074 0.00081 0.00000 -0.01107 -0.01108 -0.14182 Item Value Threshold Converged? Maximum Force 0.045255 0.000450 NO RMS Force 0.014688 0.000300 NO Maximum Displacement 0.094081 0.001800 NO RMS Displacement 0.029350 0.001200 NO Predicted change in Energy=-2.378875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895494 0.602781 -0.414619 2 6 0 -0.896699 2.032510 -0.327040 3 1 0 -1.816337 0.088939 -0.699463 4 1 0 -1.812730 2.578803 -0.554783 5 6 0 1.425668 2.263586 -1.452692 6 1 0 2.310429 2.879490 -1.280898 7 1 0 0.492013 2.746488 -1.738228 8 6 0 1.563041 0.909999 -1.595437 9 1 0 2.528238 0.426118 -1.467735 10 1 0 0.692509 0.304372 -1.868436 11 6 0 0.237750 -0.127252 -0.217584 12 1 0 0.237685 -1.205931 -0.367651 13 1 0 1.151646 0.323834 0.168617 14 6 0 0.252413 2.733348 -0.046625 15 1 0 1.124853 2.273947 0.401431 16 1 0 0.200811 3.826885 -0.008855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432409 0.000000 3 H 1.092301 2.182178 0.000000 4 H 2.183033 1.090604 2.494067 0.000000 5 C 3.037048 2.591115 3.975807 3.375326 0.000000 6 H 4.026386 3.451505 5.015520 4.197392 1.091629 7 H 2.876212 2.104694 3.670160 2.596248 1.089237 8 C 2.744650 2.986500 3.591254 3.906879 1.368008 9 H 3.586392 3.951187 4.424847 4.930674 2.142937 10 H 2.173565 2.808548 2.776188 3.629731 2.132812 11 C 1.362356 2.442034 2.120901 3.411878 2.941556 12 H 2.134886 3.431614 2.450672 4.308530 3.824417 13 H 2.146802 2.713110 3.101235 3.794169 2.542906 14 C 2.447944 1.374870 3.420355 2.132353 1.890563 15 H 2.746003 2.162322 3.825810 3.104300 1.878396 16 H 3.429486 2.127335 4.303262 2.431068 2.455371 6 7 8 9 10 6 H 0.000000 7 H 1.879755 0.000000 8 C 2.129888 2.130770 0.000000 9 H 2.470098 3.098951 1.087224 0.000000 10 H 3.097435 2.453790 1.095052 1.882893 0.000000 11 C 3.803569 3.261195 2.175032 2.667477 1.765905 12 H 4.671291 4.191035 2.782298 3.020001 2.177208 13 H 3.158363 3.152844 1.903870 2.140822 2.088246 14 C 2.404208 1.708538 2.727850 3.538679 3.067998 15 H 2.145345 2.280773 2.457609 2.979554 3.036189 16 H 2.639345 2.059803 3.589031 4.371552 4.013466 11 12 13 14 15 11 C 0.000000 12 H 1.089067 0.000000 13 H 1.089878 1.860937 0.000000 14 C 2.865742 3.952366 2.580835 0.000000 15 H 2.633607 3.672615 1.964144 1.083030 0.000000 16 H 3.959815 5.045724 3.634138 1.095405 1.853054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.471353 0.119051 -0.219962 2 6 0 -0.617215 1.268743 -0.198649 3 1 0 -2.372715 0.140395 -0.836576 4 1 0 -0.878731 2.137226 -0.804258 5 6 0 1.553731 -0.143423 -0.280239 6 1 0 2.525716 -0.096625 0.214441 7 1 0 1.257678 0.668565 -0.943161 8 6 0 0.862211 -1.323632 -0.299004 9 1 0 1.228045 -2.198312 0.233120 10 1 0 -0.062672 -1.398758 -0.880457 11 6 0 -1.155782 -1.021925 0.454281 12 1 0 -1.775669 -1.912520 0.361286 13 1 0 -0.328619 -1.060163 1.162922 14 6 0 0.566886 1.267791 0.500043 15 1 0 0.784036 0.553829 1.284938 16 1 0 1.192071 2.166728 0.468928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6404380 4.0408953 2.4759153 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5920677884 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.191583355727 A.U. after 14 cycles Convg = 0.9970D-08 -V/T = 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003914520 0.015870441 0.014447068 2 6 -0.006169905 -0.022100462 0.018694475 3 1 -0.006340588 0.000245776 -0.002095207 4 1 -0.006028528 0.000482797 -0.002336055 5 6 0.029518391 -0.019878934 -0.042379272 6 1 0.004575338 0.005787823 0.000117769 7 1 0.007158425 0.014265710 -0.049256124 8 6 0.016492207 0.026385752 -0.029912198 9 1 0.004756824 -0.004815129 0.000217466 10 1 0.010562762 -0.003371953 -0.037804540 11 6 -0.027944989 -0.008832695 0.027888906 12 1 0.001983075 -0.006347461 0.000293147 13 1 0.004259973 -0.006914527 0.026137315 14 6 -0.035969170 0.004732550 0.039664618 15 1 0.005313198 -0.001842616 0.033968857 16 1 0.001747507 0.006332928 0.002353776 ------------------------------------------------------------------- Cartesian Forces: Max 0.049256124 RMS 0.018957852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040129319 RMS 0.012133349 Search for a saddle point. Step number 5 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04808 0.00568 0.01817 0.02550 0.02639 Eigenvalues --- 0.03092 0.03116 0.03816 0.04364 0.04716 Eigenvalues --- 0.05568 0.05868 0.06577 0.08407 0.09832 Eigenvalues --- 0.09913 0.10000 0.10369 0.10575 0.11350 Eigenvalues --- 0.12212 0.13243 0.14246 0.14981 0.17955 Eigenvalues --- 0.21961 0.27715 0.39829 0.40065 0.40331 Eigenvalues --- 0.40488 0.41268 0.41300 0.41575 0.42287 Eigenvalues --- 0.42660 0.43931 0.60417 0.74652 0.75229 Eigenvalues --- 0.93416 1.443551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D11 D6 D15 1 0.72054 0.34590 0.26225 -0.25816 0.22333 D14 D8 R10 D3 D16 1 -0.19820 -0.16572 -0.09798 0.09418 0.09258 RFO step: Lambda0=1.359975257D-02 Lambda=-5.18727660D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.03539805 RMS(Int)= 0.00109606 Iteration 2 RMS(Cart)= 0.00111900 RMS(Int)= 0.00030692 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00030692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70686 -0.00601 0.00000 -0.00282 -0.00287 2.70399 R2 2.06415 0.00578 0.00000 0.00521 0.00521 2.06936 R3 4.10744 0.02732 0.00000 0.06949 0.06945 4.17689 R4 2.57448 -0.00389 0.00000 0.00383 0.00381 2.57829 R5 2.06094 0.00579 0.00000 0.00458 0.00458 2.06553 R6 3.97729 0.03171 0.00000 0.09265 0.09258 4.06988 R7 2.59813 -0.00376 0.00000 0.00838 0.00842 2.60655 R8 2.06288 0.00699 0.00000 0.00694 0.00694 2.06982 R9 2.05836 0.01730 0.00000 0.00251 0.00246 2.06082 R10 2.58516 -0.00620 0.00000 0.00911 0.00916 2.59432 R11 3.57265 0.01823 0.00000 -0.07856 -0.07843 3.49421 R12 3.54965 0.03212 0.00000 0.11820 0.11790 3.66755 R13 3.22867 0.02374 0.00000 0.10770 0.10787 3.33654 R14 2.05455 0.00639 0.00000 0.00477 0.00477 2.05932 R15 2.06935 0.01368 0.00000 0.00433 0.00431 2.07366 R16 3.59779 0.04013 0.00000 0.09769 0.09787 3.69566 R17 3.33708 0.01447 0.00000 0.08810 0.08805 3.42512 R18 2.05804 0.00625 0.00000 0.00543 0.00543 2.06347 R19 2.05957 0.00918 0.00000 0.00082 0.00081 2.06038 R20 2.04663 0.01022 0.00000 0.00160 0.00171 2.04834 R21 2.07002 0.00632 0.00000 0.00731 0.00731 2.07732 A1 2.07690 -0.01096 0.00000 0.00214 0.00213 2.07904 A2 2.12553 0.01589 0.00000 -0.00395 -0.00414 2.12139 A3 2.07932 -0.00477 0.00000 0.00068 0.00065 2.07997 A4 2.08049 -0.01116 0.00000 0.00225 0.00218 2.08268 A5 2.11831 0.01667 0.00000 -0.00583 -0.00598 2.11232 A6 2.08204 -0.00518 0.00000 0.00201 0.00197 2.08402 A7 2.07813 0.00178 0.00000 -0.00721 -0.00809 2.07004 A8 2.08667 0.00607 0.00000 -0.00981 -0.01064 2.07603 A9 2.09138 -0.00792 0.00000 0.00078 0.00008 2.09146 A10 2.11444 0.00646 0.00000 -0.00099 -0.00106 2.11339 A11 2.08680 -0.00839 0.00000 0.00313 0.00310 2.08990 A12 2.08160 0.00187 0.00000 -0.00260 -0.00266 2.07894 A13 2.10688 0.00221 0.00000 -0.00118 -0.00127 2.10560 A14 2.12583 0.00106 0.00000 0.00953 0.00939 2.13522 A15 2.04746 -0.00235 0.00000 -0.01045 -0.01055 2.03691 A16 2.14294 0.00282 0.00000 0.00604 0.00508 2.14801 A17 2.06751 0.00145 0.00000 -0.00977 -0.01064 2.05687 A18 2.03436 -0.00378 0.00000 -0.01714 -0.01808 2.01629 D1 -0.00951 -0.00273 0.00000 -0.00410 -0.00419 -0.01370 D2 -3.07702 -0.00777 0.00000 0.02044 0.02032 -3.05670 D3 3.07409 0.00044 0.00000 -0.02685 -0.02702 3.04706 D4 0.00658 -0.00460 0.00000 -0.00231 -0.00251 0.00407 D5 -3.05412 -0.00196 0.00000 0.02683 0.02686 -3.02726 D6 0.17310 -0.01489 0.00000 0.05712 0.05699 0.23008 D7 0.02939 0.00102 0.00000 0.00409 0.00407 0.03346 D8 -3.02657 -0.01192 0.00000 0.03439 0.03419 -2.99238 D9 -0.32346 0.00465 0.00000 -0.09345 -0.09353 -0.41699 D10 3.12256 0.00343 0.00000 -0.00974 -0.00987 3.11269 D11 2.89228 -0.00014 0.00000 -0.06890 -0.06901 2.82327 D12 0.05512 -0.00136 0.00000 0.01481 0.01465 0.06977 D13 0.08007 -0.00008 0.00000 0.02125 0.02109 0.10116 D14 -3.03359 0.00237 0.00000 0.04069 0.04061 -2.99298 D15 2.97185 -0.00015 0.00000 -0.05355 -0.05338 2.91846 D16 -0.14182 0.00230 0.00000 -0.03411 -0.03386 -0.17568 Item Value Threshold Converged? Maximum Force 0.040129 0.000450 NO RMS Force 0.012133 0.000300 NO Maximum Displacement 0.124820 0.001800 NO RMS Displacement 0.035384 0.001200 NO Predicted change in Energy=-1.232478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896423 0.598277 -0.400413 2 6 0 -0.886935 2.026899 -0.320431 3 1 0 -1.819264 0.087097 -0.694037 4 1 0 -1.795425 2.582905 -0.565822 5 6 0 1.400633 2.278609 -1.454024 6 1 0 2.289816 2.894593 -1.281964 7 1 0 0.489029 2.763973 -1.804280 8 6 0 1.550013 0.921431 -1.597140 9 1 0 2.518059 0.443228 -1.449633 10 1 0 0.693953 0.309306 -1.907957 11 6 0 0.238515 -0.134843 -0.210768 12 1 0 0.238789 -1.213721 -0.379170 13 1 0 1.147082 0.295443 0.211284 14 6 0 0.277252 2.716240 -0.052058 15 1 0 1.120288 2.274190 0.466400 16 1 0 0.230412 3.814291 -0.029982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430891 0.000000 3 H 1.095060 2.184411 0.000000 4 H 2.185020 1.093029 2.499214 0.000000 5 C 3.034811 2.565416 3.968380 3.331108 0.000000 6 H 4.025210 3.430624 5.011210 4.159230 1.095303 7 H 2.929260 2.153686 3.704933 2.604860 1.090541 8 C 2.742559 2.964921 3.586604 3.875056 1.372854 9 H 3.575414 3.921364 4.417026 4.895455 2.148786 10 H 2.210314 2.823043 2.799863 3.628716 2.140936 11 C 1.364373 2.439630 2.125384 3.413082 2.953126 12 H 2.138339 3.431082 2.454964 4.311292 3.834261 13 H 2.154482 2.723580 3.108412 3.807194 2.602015 14 C 2.446350 1.379328 3.423435 2.139560 1.849058 15 H 2.761733 2.170069 3.843300 3.108402 1.940783 16 H 3.427786 2.127814 4.305127 2.430524 2.399090 6 7 8 9 10 6 H 0.000000 7 H 1.879550 0.000000 8 C 2.130731 2.136248 0.000000 9 H 2.467671 3.102997 1.089748 0.000000 10 H 3.101993 2.465387 1.097334 1.885566 0.000000 11 C 3.812188 3.317405 2.181231 2.658058 1.812496 12 H 4.679743 4.232684 2.785971 3.014373 2.205442 13 H 3.207992 3.254101 1.955662 2.158719 2.167188 14 C 2.365352 1.765619 2.688594 3.484396 3.067789 15 H 2.193051 2.407148 2.504559 2.996226 3.111286 16 H 2.579621 2.078024 3.544851 4.314255 4.003321 11 12 13 14 15 11 C 0.000000 12 H 1.091942 0.000000 13 H 1.090307 1.857743 0.000000 14 C 2.855760 3.943739 2.585771 0.000000 15 H 2.653210 3.695613 1.995305 1.083936 0.000000 16 H 3.953278 5.040130 3.644281 1.099271 1.846668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.463910 0.221964 -0.221521 2 6 0 -0.523565 1.300166 -0.195399 3 1 0 -2.353430 0.305873 -0.854663 4 1 0 -0.702359 2.181659 -0.816459 5 6 0 1.537152 -0.225442 -0.280976 6 1 0 2.508826 -0.248344 0.224011 7 1 0 1.339100 0.573719 -0.996097 8 6 0 0.771576 -1.364841 -0.300786 9 1 0 1.071425 -2.253939 0.253420 10 1 0 -0.134897 -1.400969 -0.918156 11 6 0 -1.232698 -0.943275 0.449503 12 1 0 -1.906652 -1.794720 0.334768 13 1 0 -0.444101 -1.039700 1.196219 14 6 0 0.657751 1.196356 0.509060 15 1 0 0.789460 0.521348 1.346875 16 1 0 1.354797 2.045508 0.470796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6810796 4.0228646 2.4936371 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5077058897 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.178636543657 A.U. after 15 cycles Convg = 0.2788D-08 -V/T = 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006247306 0.023781604 0.011997573 2 6 -0.009998139 -0.030804652 0.015647496 3 1 -0.004564523 0.001037126 -0.001369386 4 1 -0.004227697 -0.000238164 -0.001656297 5 6 0.016440218 -0.009140388 -0.027823922 6 1 0.003249145 0.004584755 -0.000316403 7 1 0.007693029 0.012306619 -0.047271754 8 6 0.009859976 0.014280225 -0.024137777 9 1 0.002862549 -0.003730947 0.000280319 10 1 0.011576734 -0.001612432 -0.034409326 11 6 -0.017535619 -0.008134930 0.022595054 12 1 0.001691892 -0.004254590 -0.000009694 13 1 0.003023712 -0.005572184 0.023399453 14 6 -0.018493493 0.005462070 0.028746436 15 1 0.003626421 -0.002891835 0.031583937 16 1 0.001043102 0.004927725 0.002744290 ------------------------------------------------------------------- Cartesian Forces: Max 0.047271754 RMS 0.015586661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027714703 RMS 0.009244746 Search for a saddle point. Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.07956 0.00570 0.01820 0.02553 0.02716 Eigenvalues --- 0.03088 0.03586 0.03979 0.04504 0.04700 Eigenvalues --- 0.05633 0.05835 0.06552 0.08411 0.09850 Eigenvalues --- 0.09988 0.10059 0.10353 0.10570 0.11329 Eigenvalues --- 0.12113 0.13182 0.14249 0.14901 0.18501 Eigenvalues --- 0.22077 0.27037 0.39650 0.40087 0.40321 Eigenvalues --- 0.40531 0.41263 0.41288 0.41537 0.42194 Eigenvalues --- 0.42475 0.43903 0.60329 0.74645 0.75221 Eigenvalues --- 0.93365 1.432841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D11 D15 1 0.67866 0.33300 -0.25654 0.24597 0.21576 D14 R13 D8 R1 R12 1 -0.19546 -0.18936 -0.16724 0.14098 -0.12039 RFO step: Lambda0=2.953325741D-04 Lambda=-4.26422615D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.02927405 RMS(Int)= 0.00027496 Iteration 2 RMS(Cart)= 0.00040923 RMS(Int)= 0.00003237 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70399 -0.01811 0.00000 -0.02955 -0.02956 2.67443 R2 2.06936 0.00373 0.00000 0.00569 0.00569 2.07505 R3 4.17689 0.01836 0.00000 0.07991 0.07990 4.25679 R4 2.57829 0.00082 0.00000 -0.00119 -0.00119 2.57710 R5 2.06553 0.00376 0.00000 0.00632 0.00632 2.07184 R6 4.06988 0.02132 0.00000 0.08768 0.08766 4.15754 R7 2.60655 0.00319 0.00000 -0.00062 -0.00060 2.60595 R8 2.06982 0.00517 0.00000 0.00437 0.00437 2.07419 R9 2.06082 0.01126 0.00000 0.00444 0.00443 2.06525 R10 2.59432 0.00251 0.00000 -0.00412 -0.00411 2.59021 R11 3.49421 0.01146 0.00000 0.10068 0.10072 3.59493 R12 3.66755 0.02618 0.00000 0.11170 0.11160 3.77915 R13 3.33654 0.02771 0.00000 0.15150 0.15155 3.48809 R14 2.05932 0.00422 0.00000 0.00395 0.00395 2.06328 R15 2.07366 0.00845 0.00000 0.00080 0.00080 2.07446 R16 3.69566 0.02672 0.00000 0.10420 0.10425 3.79992 R17 3.42512 0.02099 0.00000 0.12181 0.12179 3.54691 R18 2.06347 0.00421 0.00000 0.00270 0.00270 2.06617 R19 2.06038 0.00778 0.00000 0.00630 0.00629 2.06667 R20 2.04834 0.00963 0.00000 0.01331 0.01334 2.06168 R21 2.07732 0.00493 0.00000 0.00088 0.00088 2.07820 A1 2.07904 -0.00725 0.00000 -0.01322 -0.01320 2.06583 A2 2.12139 0.00837 0.00000 0.01019 0.01015 2.13154 A3 2.07997 -0.00104 0.00000 0.00348 0.00349 2.08346 A4 2.08268 -0.00698 0.00000 -0.01182 -0.01182 2.07086 A5 2.11232 0.00888 0.00000 0.01353 0.01352 2.12584 A6 2.08402 -0.00178 0.00000 -0.00169 -0.00167 2.08234 A7 2.07004 -0.00078 0.00000 -0.01211 -0.01214 2.05790 A8 2.07603 0.00315 0.00000 0.01045 0.01042 2.08644 A9 2.09146 -0.00291 0.00000 0.00469 0.00470 2.09616 A10 2.11339 0.00320 0.00000 0.00596 0.00593 2.11932 A11 2.08990 -0.00208 0.00000 0.00854 0.00853 2.09843 A12 2.07894 -0.00111 0.00000 -0.01402 -0.01405 2.06489 A13 2.10560 0.00168 0.00000 0.00758 0.00756 2.11316 A14 2.13522 0.00077 0.00000 -0.00351 -0.00354 2.13168 A15 2.03691 -0.00205 0.00000 -0.00290 -0.00292 2.03399 A16 2.14801 -0.00030 0.00000 -0.01490 -0.01495 2.13306 A17 2.05687 0.00171 0.00000 0.01636 0.01633 2.07320 A18 2.01629 -0.00212 0.00000 0.00359 0.00356 2.01985 D1 -0.01370 -0.00087 0.00000 0.00100 0.00098 -0.01272 D2 -3.05670 -0.00216 0.00000 0.00084 0.00083 -3.05587 D3 3.04706 0.00041 0.00000 0.00764 0.00757 3.05464 D4 0.00407 -0.00088 0.00000 0.00749 0.00741 0.01148 D5 -3.02726 -0.00058 0.00000 -0.00519 -0.00520 -3.03246 D6 0.23008 -0.00459 0.00000 -0.01735 -0.01740 0.21268 D7 0.03346 0.00043 0.00000 0.00070 0.00071 0.03417 D8 -2.99238 -0.00359 0.00000 -0.01146 -0.01150 -3.00388 D9 -0.41699 -0.00028 0.00000 0.02015 0.02008 -0.39691 D10 3.11269 0.00231 0.00000 0.00385 0.00385 3.11655 D11 2.82327 -0.00129 0.00000 0.02056 0.02048 2.84375 D12 0.06977 0.00130 0.00000 0.00426 0.00425 0.07402 D13 0.10116 0.00115 0.00000 0.00294 0.00293 0.10409 D14 -2.99298 0.00081 0.00000 -0.00848 -0.00847 -3.00146 D15 2.91846 -0.00086 0.00000 0.01115 0.01117 2.92963 D16 -0.17568 -0.00120 0.00000 -0.00027 -0.00023 -0.17591 Item Value Threshold Converged? Maximum Force 0.027715 0.000450 NO RMS Force 0.009245 0.000300 NO Maximum Displacement 0.096902 0.001800 NO RMS Displacement 0.029354 0.001200 NO Predicted change in Energy=-1.628772D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889250 0.607854 -0.396968 2 6 0 -0.881340 2.020425 -0.310330 3 1 0 -1.816901 0.109496 -0.708194 4 1 0 -1.795568 2.568029 -0.567915 5 6 0 1.400803 2.276013 -1.486231 6 1 0 2.279585 2.902951 -1.287603 7 1 0 0.496147 2.765491 -1.855559 8 6 0 1.554533 0.921006 -1.624400 9 1 0 2.516548 0.436139 -1.446794 10 1 0 0.710991 0.299617 -1.952089 11 6 0 0.233766 -0.137741 -0.190300 12 1 0 0.233218 -1.217858 -0.360016 13 1 0 1.144270 0.288847 0.239868 14 6 0 0.269329 2.724517 -0.024189 15 1 0 1.115658 2.270274 0.493169 16 1 0 0.224006 3.822859 0.007555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415248 0.000000 3 H 1.098070 2.164537 0.000000 4 H 2.166315 1.096372 2.462624 0.000000 5 C 3.035390 2.579970 3.956356 3.338467 0.000000 6 H 4.012757 3.424232 4.992024 4.151746 1.097617 7 H 2.949951 2.200074 3.704180 2.636091 1.092884 8 C 2.752586 2.978083 3.586718 3.879693 1.370681 9 H 3.568064 3.917544 4.408061 4.889961 2.152110 10 H 2.252595 2.862180 2.823767 3.653008 2.144529 11 C 1.363741 2.432191 2.129454 3.403231 2.977855 12 H 2.143484 3.425082 2.466999 4.300248 3.852109 13 H 2.154654 2.721062 3.114406 3.806551 2.644627 14 C 2.441626 1.379008 3.414463 2.141011 1.902355 15 H 2.752389 2.167034 3.835641 3.112843 1.999841 16 H 3.426257 2.138133 4.297286 2.446313 2.451322 6 7 8 9 10 6 H 0.000000 7 H 1.876731 0.000000 8 C 2.137110 2.139098 0.000000 9 H 2.483275 3.110464 1.091839 0.000000 10 H 3.111170 2.477098 1.097756 1.879893 0.000000 11 C 3.825606 3.357185 2.218562 2.668184 1.876947 12 H 4.693517 4.262962 2.814122 3.021652 2.250710 13 H 3.233520 3.308269 2.010830 2.179373 2.234396 14 C 2.381005 1.845817 2.732229 3.508628 3.129219 15 H 2.219495 2.479023 2.548968 3.014963 3.166471 16 H 2.597897 2.159463 3.585293 4.340593 4.060861 11 12 13 14 15 11 C 0.000000 12 H 1.093369 0.000000 13 H 1.093636 1.860117 0.000000 14 C 2.867295 3.956818 2.601488 0.000000 15 H 2.653941 3.697796 1.997757 1.090994 0.000000 16 H 3.965551 5.054109 3.659248 1.099735 1.855096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.457576 0.176109 -0.238642 2 6 0 -0.565969 1.274779 -0.208861 3 1 0 -2.330119 0.230252 -0.903092 4 1 0 -0.769774 2.134919 -0.857441 5 6 0 1.555022 -0.192055 -0.286581 6 1 0 2.511478 -0.154759 0.250600 7 1 0 1.354950 0.584137 -1.029476 8 6 0 0.829305 -1.354825 -0.294722 9 1 0 1.131762 -2.218875 0.300299 10 1 0 -0.058999 -1.447477 -0.933001 11 6 0 -1.220357 -0.969628 0.461931 12 1 0 -1.866224 -1.844512 0.348402 13 1 0 -0.443010 -1.032307 1.228641 14 6 0 0.602834 1.242547 0.522251 15 1 0 0.739135 0.571772 1.371810 16 1 0 1.271244 2.115283 0.491005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6139865 3.9732160 2.4776662 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0369185707 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.161903327018 A.U. after 14 cycles Convg = 0.4644D-08 -V/T = 1.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004550824 0.002706080 0.010508606 2 6 -0.005641699 -0.006225462 0.015214583 3 1 -0.002912216 0.000221355 -0.001143474 4 1 -0.002722090 0.000223840 -0.001441108 5 6 0.018652354 -0.011496140 -0.030312263 6 1 0.001774302 0.002846024 -0.000414502 7 1 0.007588320 0.009552002 -0.037625821 8 6 0.008038074 0.016173725 -0.019413859 9 1 0.001868264 -0.002426093 0.000138084 10 1 0.010702671 -0.000824625 -0.029031440 11 6 -0.015633434 -0.005674867 0.019408407 12 1 0.001143745 -0.002750332 0.000058474 13 1 0.001059639 -0.005746665 0.018938579 14 6 -0.021894521 0.001464305 0.030705635 15 1 0.001186541 -0.000409757 0.023602605 16 1 0.001340874 0.002366610 0.000807493 ------------------------------------------------------------------- Cartesian Forces: Max 0.037625821 RMS 0.013031492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026357651 RMS 0.007792595 Search for a saddle point. Step number 7 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.07939 0.00566 0.01757 0.02332 0.02564 Eigenvalues --- 0.02772 0.03095 0.03752 0.04324 0.04691 Eigenvalues --- 0.05551 0.05864 0.06554 0.08433 0.09856 Eigenvalues --- 0.09979 0.10011 0.10362 0.10571 0.11332 Eigenvalues --- 0.12195 0.13198 0.14344 0.14939 0.18286 Eigenvalues --- 0.22032 0.27878 0.39630 0.40055 0.40321 Eigenvalues --- 0.40502 0.41263 0.41295 0.41527 0.42190 Eigenvalues --- 0.42521 0.43912 0.60397 0.74651 0.75221 Eigenvalues --- 0.93408 1.430121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D11 D15 1 0.73182 0.32355 -0.24968 0.24488 0.21086 D14 D8 R1 R10 R7 1 -0.18615 -0.16494 0.14469 -0.11196 -0.10642 RFO step: Lambda0=4.410526455D-03 Lambda=-3.72812350D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.03507440 RMS(Int)= 0.00075804 Iteration 2 RMS(Cart)= 0.00087276 RMS(Int)= 0.00011999 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67443 0.00235 0.00000 0.01080 0.01078 2.68521 R2 2.07505 0.00268 0.00000 0.00237 0.00237 2.07742 R3 4.25679 0.01784 0.00000 0.07529 0.07527 4.33206 R4 2.57710 -0.00211 0.00000 0.00283 0.00282 2.57991 R5 2.07184 0.00272 0.00000 0.00203 0.00203 2.07387 R6 4.15754 0.02193 0.00000 0.10163 0.10160 4.25914 R7 2.60595 -0.00386 0.00000 0.00399 0.00401 2.60995 R8 2.07419 0.00297 0.00000 0.00384 0.00384 2.07803 R9 2.06525 0.00873 0.00000 0.00026 0.00024 2.06549 R10 2.59021 -0.00410 0.00000 0.00680 0.00682 2.59703 R11 3.59493 0.01310 0.00000 -0.03031 -0.03025 3.56468 R12 3.77915 0.02242 0.00000 0.12731 0.12719 3.90634 R13 3.48809 0.01976 0.00000 0.13874 0.13881 3.62689 R14 2.06328 0.00275 0.00000 0.00277 0.00277 2.06605 R15 2.07446 0.00622 0.00000 -0.00021 -0.00021 2.07425 R16 3.79992 0.02636 0.00000 0.10596 0.10603 3.90595 R17 3.54691 0.01346 0.00000 0.11127 0.11125 3.65816 R18 2.06617 0.00271 0.00000 0.00322 0.00322 2.06939 R19 2.06667 0.00419 0.00000 -0.00188 -0.00189 2.06479 R20 2.06168 0.00422 0.00000 0.00017 0.00022 2.06190 R21 2.07820 0.00233 0.00000 0.00343 0.00343 2.08163 A1 2.06583 -0.00505 0.00000 0.00245 0.00242 2.06825 A2 2.13154 0.00735 0.00000 -0.00646 -0.00656 2.12498 A3 2.08346 -0.00221 0.00000 0.00278 0.00275 2.08620 A4 2.07086 -0.00495 0.00000 0.00255 0.00250 2.07335 A5 2.12584 0.00718 0.00000 -0.00987 -0.00995 2.11589 A6 2.08234 -0.00203 0.00000 0.00567 0.00563 2.08797 A7 2.05790 0.00073 0.00000 -0.00788 -0.00827 2.04963 A8 2.08644 0.00334 0.00000 -0.00686 -0.00723 2.07922 A9 2.09616 -0.00411 0.00000 0.00107 0.00076 2.09692 A10 2.11932 0.00331 0.00000 -0.00214 -0.00223 2.11709 A11 2.09843 -0.00388 0.00000 0.00664 0.00657 2.10500 A12 2.06489 0.00050 0.00000 -0.00523 -0.00532 2.05958 A13 2.11316 0.00120 0.00000 -0.00268 -0.00275 2.11041 A14 2.13168 0.00073 0.00000 0.00991 0.00983 2.14151 A15 2.03399 -0.00136 0.00000 -0.00930 -0.00937 2.02462 A16 2.13306 0.00159 0.00000 0.00452 0.00421 2.13727 A17 2.07320 0.00111 0.00000 -0.00466 -0.00493 2.06827 A18 2.01985 -0.00228 0.00000 -0.01440 -0.01470 2.00515 D1 -0.01272 -0.00164 0.00000 -0.00314 -0.00317 -0.01589 D2 -3.05587 -0.00383 0.00000 0.01614 0.01608 -3.03979 D3 3.05464 -0.00041 0.00000 -0.02226 -0.02231 3.03233 D4 0.01148 -0.00260 0.00000 -0.00297 -0.00305 0.00843 D5 -3.03246 -0.00064 0.00000 0.02118 0.02119 -3.01127 D6 0.21268 -0.00737 0.00000 0.04624 0.04619 0.25887 D7 0.03417 0.00048 0.00000 0.00186 0.00185 0.03602 D8 -3.00388 -0.00625 0.00000 0.02693 0.02685 -2.97703 D9 -0.39691 0.00185 0.00000 -0.06133 -0.06138 -0.45829 D10 3.11655 0.00105 0.00000 -0.01269 -0.01274 3.10381 D11 2.84375 -0.00020 0.00000 -0.04174 -0.04178 2.80197 D12 0.07402 -0.00100 0.00000 0.00690 0.00686 0.08088 D13 0.10409 -0.00002 0.00000 0.01310 0.01302 0.11711 D14 -3.00146 0.00199 0.00000 0.03742 0.03738 -2.96408 D15 2.92963 -0.00002 0.00000 -0.03753 -0.03745 2.89218 D16 -0.17591 0.00198 0.00000 -0.01321 -0.01310 -0.18901 Item Value Threshold Converged? Maximum Force 0.026358 0.000450 NO RMS Force 0.007793 0.000300 NO Maximum Displacement 0.126466 0.001800 NO RMS Displacement 0.035391 0.001200 NO Predicted change in Energy=-1.150082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886921 0.602146 -0.386833 2 6 0 -0.873463 2.020602 -0.303713 3 1 0 -1.811180 0.104537 -0.713400 4 1 0 -1.778809 2.575025 -0.581828 5 6 0 1.375828 2.287392 -1.498130 6 1 0 2.256547 2.911624 -1.288620 7 1 0 0.497945 2.781270 -1.922481 8 6 0 1.535049 0.928845 -1.631031 9 1 0 2.494749 0.446727 -1.426445 10 1 0 0.712663 0.303364 -2.001541 11 6 0 0.239392 -0.140513 -0.177708 12 1 0 0.244133 -1.219804 -0.362891 13 1 0 1.138950 0.269643 0.287508 14 6 0 0.288157 2.710095 -0.016040 15 1 0 1.107465 2.265953 0.551411 16 1 0 0.255292 3.811012 0.001746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420954 0.000000 3 H 1.099325 2.172202 0.000000 4 H 2.173877 1.097445 2.474201 0.000000 5 C 3.032337 2.560687 3.941786 3.297587 0.000000 6 H 4.003536 3.400136 4.975642 4.110590 1.099648 7 H 3.004106 2.253839 3.736153 2.650189 1.093008 8 C 2.742389 2.958824 3.566340 3.846088 1.374287 9 H 3.541276 3.883615 4.377962 4.848333 2.155266 10 H 2.292427 2.889174 2.840533 3.658342 2.151646 11 C 1.365232 2.434080 2.133510 3.407433 2.988265 12 H 2.144611 3.428229 2.470030 4.305921 3.856154 13 H 2.160890 2.732253 3.119671 3.818881 2.704797 14 C 2.441668 1.381128 3.417961 2.147256 1.886345 15 H 2.761545 2.171522 3.845771 3.116141 2.067147 16 H 3.428187 2.138448 4.303452 2.450672 2.413844 6 7 8 9 10 6 H 0.000000 7 H 1.873887 0.000000 8 C 2.137573 2.142897 0.000000 9 H 2.480213 3.111812 1.093306 0.000000 10 H 3.113656 2.488449 1.097644 1.878062 0.000000 11 C 3.823425 3.412903 2.221351 2.644017 1.935815 12 H 4.687801 4.301783 2.809152 2.995620 2.285768 13 H 3.273112 3.406349 2.066938 2.192529 2.328649 14 C 2.352580 1.919270 2.708466 3.461376 3.148774 15 H 2.263403 2.599463 2.594945 3.024245 3.244255 16 H 2.545380 2.195882 3.551144 4.286410 4.065211 11 12 13 14 15 11 C 0.000000 12 H 1.095073 0.000000 13 H 1.092638 1.855308 0.000000 14 C 2.855605 3.945421 2.602267 0.000000 15 H 2.660121 3.705643 2.013924 1.091113 0.000000 16 H 3.955630 5.044026 3.661121 1.101552 1.848117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.446294 0.253536 -0.247933 2 6 0 -0.485647 1.300004 -0.213730 3 1 0 -2.299210 0.346649 -0.935232 4 1 0 -0.616199 2.159510 -0.883499 5 6 0 1.541475 -0.262680 -0.290614 6 1 0 2.488322 -0.276052 0.268428 7 1 0 1.431559 0.488368 -1.077070 8 6 0 0.750926 -1.386816 -0.294490 9 1 0 0.989333 -2.251029 0.331302 10 1 0 -0.109641 -1.462519 -0.971628 11 6 0 -1.278920 -0.898955 0.464534 12 1 0 -1.963109 -1.744271 0.336043 13 1 0 -0.544454 -0.994965 1.267777 14 6 0 0.667585 1.189150 0.538122 15 1 0 0.729872 0.556573 1.424968 16 1 0 1.398779 2.012301 0.503579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6240312 3.9566869 2.4961089 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9100874465 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.150437906548 A.U. after 14 cycles Convg = 0.6288D-08 -V/T = 1.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005408648 0.014146371 0.009264418 2 6 -0.007816382 -0.018517184 0.012442519 3 1 -0.001847916 0.000876345 -0.000613548 4 1 -0.001625800 -0.000404182 -0.000865480 5 6 0.011087189 -0.005663159 -0.018912038 6 1 0.001436095 0.002251540 -0.001033025 7 1 0.006709022 0.007937194 -0.033682622 8 6 0.004344110 0.008101428 -0.014782163 9 1 0.001052418 -0.001745796 -0.000103409 10 1 0.010244271 0.000194704 -0.026013676 11 6 -0.009734157 -0.004843904 0.014630570 12 1 0.000892730 -0.001695543 -0.000132949 13 1 0.000823296 -0.004186104 0.016835765 14 6 -0.011657709 0.003166630 0.021237427 15 1 0.000946500 -0.001569246 0.020379425 16 1 0.000554980 0.001950906 0.001348784 ------------------------------------------------------------------- Cartesian Forces: Max 0.033682622 RMS 0.010600274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019697173 RMS 0.006054429 Search for a saddle point. Step number 8 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.08749 0.00574 0.01730 0.02552 0.02652 Eigenvalues --- 0.02785 0.03090 0.03772 0.04522 0.04719 Eigenvalues --- 0.05564 0.05846 0.06553 0.08428 0.09825 Eigenvalues --- 0.09978 0.10063 0.10354 0.10575 0.11311 Eigenvalues --- 0.12112 0.13134 0.14330 0.14908 0.18328 Eigenvalues --- 0.22053 0.27650 0.39377 0.40062 0.40316 Eigenvalues --- 0.40523 0.41256 0.41286 0.41507 0.42069 Eigenvalues --- 0.42449 0.43902 0.60382 0.74650 0.75214 Eigenvalues --- 0.93403 1.425071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D11 D15 1 0.69840 0.32860 -0.26202 0.24345 0.21642 D14 D8 R1 R13 R10 1 -0.19828 -0.17370 0.16393 -0.13767 -0.11410 RFO step: Lambda0=2.292479150D-06 Lambda=-3.02131398D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.03049715 RMS(Int)= 0.00037692 Iteration 2 RMS(Cart)= 0.00086383 RMS(Int)= 0.00001466 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68521 -0.01185 0.00000 -0.02555 -0.02554 2.65967 R2 2.07742 0.00134 0.00000 0.00283 0.00283 2.08025 R3 4.33206 0.01211 0.00000 0.09042 0.09042 4.42248 R4 2.57991 0.00029 0.00000 0.00088 0.00088 2.58080 R5 2.07387 0.00136 0.00000 0.00346 0.00346 2.07733 R6 4.25914 0.01458 0.00000 0.10487 0.10488 4.36402 R7 2.60995 0.00088 0.00000 -0.00046 -0.00046 2.60950 R8 2.07803 0.00223 0.00000 0.00176 0.00176 2.07979 R9 2.06549 0.00591 0.00000 0.00507 0.00508 2.07056 R10 2.59703 0.00109 0.00000 -0.00099 -0.00100 2.59603 R11 3.56468 0.01027 0.00000 0.07781 0.07780 3.64248 R12 3.90634 0.01680 0.00000 0.10212 0.10215 4.00849 R13 3.62689 0.01970 0.00000 0.15241 0.15239 3.77929 R14 2.06605 0.00167 0.00000 0.00190 0.00190 2.06795 R15 2.07425 0.00348 0.00000 -0.00277 -0.00277 2.07148 R16 3.90595 0.01642 0.00000 0.10541 0.10539 4.01134 R17 3.65816 0.01698 0.00000 0.12981 0.12981 3.78797 R18 2.06939 0.00170 0.00000 0.00141 0.00141 2.07080 R19 2.06479 0.00434 0.00000 0.00234 0.00234 2.06713 R20 2.06190 0.00485 0.00000 0.01135 0.01133 2.07324 R21 2.08163 0.00196 0.00000 -0.00123 -0.00123 2.08040 A1 2.06825 -0.00359 0.00000 -0.00751 -0.00752 2.06074 A2 2.12498 0.00375 0.00000 0.00720 0.00721 2.13219 A3 2.08620 -0.00015 0.00000 0.00001 0.00000 2.08621 A4 2.07335 -0.00311 0.00000 -0.00667 -0.00668 2.06667 A5 2.11589 0.00357 0.00000 0.00922 0.00922 2.12510 A6 2.08797 -0.00049 0.00000 -0.00351 -0.00353 2.08444 A7 2.04963 -0.00051 0.00000 -0.00625 -0.00626 2.04337 A8 2.07922 0.00160 0.00000 0.00636 0.00635 2.08556 A9 2.09692 -0.00182 0.00000 -0.00398 -0.00401 2.09291 A10 2.11709 0.00143 0.00000 0.00203 0.00198 2.11908 A11 2.10500 -0.00049 0.00000 0.00624 0.00620 2.11119 A12 2.05958 -0.00096 0.00000 -0.00917 -0.00922 2.05036 A13 2.11041 0.00076 0.00000 0.00084 0.00083 2.11124 A14 2.14151 0.00039 0.00000 0.00218 0.00217 2.14368 A15 2.02462 -0.00110 0.00000 -0.00391 -0.00392 2.02070 A16 2.13727 -0.00063 0.00000 -0.01434 -0.01433 2.12294 A17 2.06827 0.00097 0.00000 0.01135 0.01135 2.07962 A18 2.00515 -0.00097 0.00000 0.00380 0.00381 2.00896 D1 -0.01589 -0.00016 0.00000 0.00428 0.00429 -0.01161 D2 -3.03979 0.00016 0.00000 0.01396 0.01396 -3.02583 D3 3.03233 0.00001 0.00000 0.00046 0.00049 3.03281 D4 0.00843 0.00033 0.00000 0.01014 0.01016 0.01859 D5 -3.01127 0.00015 0.00000 0.00398 0.00398 -3.00728 D6 0.25887 -0.00024 0.00000 0.01283 0.01285 0.27172 D7 0.03602 0.00014 0.00000 -0.00025 -0.00025 0.03576 D8 -2.97703 -0.00024 0.00000 0.00860 0.00861 -2.96842 D9 -0.45829 -0.00133 0.00000 -0.00276 -0.00274 -0.46103 D10 3.10381 0.00064 0.00000 -0.00613 -0.00614 3.09767 D11 2.80197 -0.00083 0.00000 0.00720 0.00723 2.80920 D12 0.08088 0.00113 0.00000 0.00382 0.00383 0.08471 D13 0.11711 0.00107 0.00000 0.00561 0.00561 0.12272 D14 -2.96408 0.00148 0.00000 0.02390 0.02390 -2.94019 D15 2.89218 -0.00131 0.00000 -0.00754 -0.00754 2.88464 D16 -0.18901 -0.00090 0.00000 0.01075 0.01074 -0.17827 Item Value Threshold Converged? Maximum Force 0.019697 0.000450 NO RMS Force 0.006054 0.000300 NO Maximum Displacement 0.110905 0.001800 NO RMS Displacement 0.030847 0.001200 NO Predicted change in Energy=-1.137780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876120 0.612442 -0.381273 2 6 0 -0.869276 2.016824 -0.288834 3 1 0 -1.797483 0.120691 -0.729243 4 1 0 -1.777664 2.564430 -0.577561 5 6 0 1.371022 2.281217 -1.520433 6 1 0 2.246086 2.907507 -1.289567 7 1 0 0.508663 2.778469 -1.978281 8 6 0 1.527062 0.922546 -1.650359 9 1 0 2.477905 0.432886 -1.418731 10 1 0 0.723854 0.299274 -2.060230 11 6 0 0.245173 -0.136020 -0.163010 12 1 0 0.250989 -1.213807 -0.360909 13 1 0 1.137346 0.262121 0.329000 14 6 0 0.281477 2.720104 0.007829 15 1 0 1.099388 2.268947 0.583270 16 1 0 0.247375 3.820286 0.028337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407437 0.000000 3 H 1.100823 2.156582 0.000000 4 H 2.159066 1.099275 2.448522 0.000000 5 C 3.021944 2.570151 3.915774 3.299006 0.000000 6 H 3.980012 3.391203 4.942748 4.100635 1.100579 7 H 3.026504 2.309339 3.733924 2.689817 1.095695 8 C 2.735330 2.965405 3.541755 3.842901 1.373760 9 H 3.515401 3.871582 4.341867 4.833312 2.156817 10 H 2.340275 2.936985 2.856669 3.686031 2.153673 11 C 1.365699 2.427460 2.135173 3.399434 2.992185 12 H 2.146154 3.420111 2.472406 4.293884 3.848918 13 H 2.163622 2.736281 3.122996 3.823580 2.748046 14 C 2.435913 1.380886 3.409149 2.146387 1.927515 15 H 2.752632 2.167895 3.837910 3.116451 2.121203 16 H 3.423490 2.144757 4.294458 2.458672 2.455607 6 7 8 9 10 6 H 0.000000 7 H 1.873397 0.000000 8 C 2.141783 2.142222 0.000000 9 H 2.488810 3.113321 1.094313 0.000000 10 H 3.116728 2.489865 1.096178 1.872449 0.000000 11 C 3.812590 3.443672 2.230697 2.624039 2.004509 12 H 4.672050 4.315154 2.802686 2.964750 2.323942 13 H 3.293498 3.471425 2.122711 2.209258 2.425030 14 C 2.361788 1.999913 2.744500 3.477174 3.214496 15 H 2.286962 2.677707 2.642877 3.046217 3.317941 16 H 2.562202 2.275999 3.585040 4.306245 4.121489 11 12 13 14 15 11 C 0.000000 12 H 1.095820 0.000000 13 H 1.093876 1.854715 0.000000 14 C 2.861459 3.951272 2.622469 0.000000 15 H 2.659038 3.706863 2.023226 1.097111 0.000000 16 H 3.960931 5.049120 3.680079 1.100901 1.854866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.433949 0.232812 -0.261721 2 6 0 -0.504130 1.288766 -0.226022 3 1 0 -2.266621 0.299812 -0.978645 4 1 0 -0.640517 2.129489 -0.920996 5 6 0 1.547805 -0.257524 -0.291031 6 1 0 2.478552 -0.238113 0.296002 7 1 0 1.461364 0.462029 -1.112808 8 6 0 0.768633 -1.388933 -0.286260 9 1 0 0.990621 -2.231573 0.375707 10 1 0 -0.055674 -1.509018 -0.998793 11 6 0 -1.270983 -0.904691 0.476291 12 1 0 -1.936901 -1.764466 0.341520 13 1 0 -0.567021 -0.974404 1.310641 14 6 0 0.640262 1.223807 0.544038 15 1 0 0.691282 0.603980 1.447843 16 1 0 1.359089 2.056846 0.507768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5591032 3.9489735 2.4942047 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6189550975 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.139120059215 A.U. after 14 cycles Convg = 0.4324D-08 -V/T = 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004808863 -0.000524049 0.007865771 2 6 -0.005804653 -0.001169926 0.010834221 3 1 -0.001226275 0.000068755 -0.000466235 4 1 -0.001150200 0.000091598 -0.000639908 5 6 0.010546637 -0.005637396 -0.019545622 6 1 0.000567724 0.001357576 -0.000783194 7 1 0.006524507 0.005919133 -0.025850267 8 6 0.003327725 0.007994812 -0.010558284 9 1 0.000769723 -0.001111579 -0.000182613 10 1 0.008451243 0.000241775 -0.022214657 11 6 -0.007159715 -0.003776570 0.011751426 12 1 0.000639235 -0.001089213 -0.000110525 13 1 -0.000074576 -0.003570775 0.013815221 14 6 -0.010732720 -0.000165461 0.021682051 15 1 -0.000759712 0.000585463 0.014402912 16 1 0.000889919 0.000785858 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.025850267 RMS 0.008505014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015069636 RMS 0.004783923 Search for a saddle point. Step number 9 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.08626 0.00573 0.01660 0.02161 0.02558 Eigenvalues --- 0.02758 0.03102 0.03747 0.04424 0.04694 Eigenvalues --- 0.05550 0.05851 0.06551 0.08463 0.09825 Eigenvalues --- 0.09976 0.10049 0.10355 0.10573 0.11304 Eigenvalues --- 0.12186 0.13121 0.14354 0.14923 0.18315 Eigenvalues --- 0.22053 0.28102 0.39299 0.40052 0.40317 Eigenvalues --- 0.40518 0.41256 0.41290 0.41509 0.42047 Eigenvalues --- 0.42471 0.43906 0.60436 0.74657 0.75215 Eigenvalues --- 0.93450 1.426941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D11 D15 1 0.72733 0.32247 -0.25145 0.24322 0.21062 D14 D8 R1 R10 R7 1 -0.18240 -0.16774 0.15965 -0.11365 -0.10876 RFO step: Lambda0=9.605274671D-04 Lambda=-2.41814589D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.03409192 RMS(Int)= 0.00066960 Iteration 2 RMS(Cart)= 0.00097911 RMS(Int)= 0.00006278 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00006277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65967 0.00301 0.00000 0.01235 0.01235 2.67202 R2 2.08025 0.00114 0.00000 0.00076 0.00076 2.08101 R3 4.42248 0.01084 0.00000 0.08542 0.08542 4.50790 R4 2.58080 -0.00018 0.00000 0.00358 0.00358 2.58438 R5 2.07733 0.00116 0.00000 0.00057 0.00057 2.07789 R6 4.36402 0.01378 0.00000 0.11047 0.11047 4.47449 R7 2.60950 -0.00160 0.00000 0.00207 0.00207 2.61157 R8 2.07979 0.00106 0.00000 0.00154 0.00154 2.08133 R9 2.07056 0.00366 0.00000 0.00027 0.00027 2.07083 R10 2.59603 -0.00131 0.00000 0.00527 0.00527 2.60130 R11 3.64248 0.00964 0.00000 0.01256 0.01255 3.65503 R12 4.00849 0.01370 0.00000 0.11399 0.11401 4.12250 R13 3.77929 0.01443 0.00000 0.14411 0.14410 3.92339 R14 2.06795 0.00113 0.00000 0.00155 0.00155 2.06950 R15 2.07148 0.00299 0.00000 -0.00154 -0.00154 2.06993 R16 4.01134 0.01507 0.00000 0.10488 0.10487 4.11622 R17 3.78797 0.01233 0.00000 0.12742 0.12743 3.91540 R18 2.07080 0.00109 0.00000 0.00174 0.00174 2.07254 R19 2.06713 0.00250 0.00000 -0.00165 -0.00165 2.06547 R20 2.07324 0.00090 0.00000 -0.00017 -0.00017 2.07307 R21 2.08040 0.00076 0.00000 0.00099 0.00099 2.08139 A1 2.06074 -0.00161 0.00000 0.00183 0.00179 2.06252 A2 2.13219 0.00201 0.00000 -0.00557 -0.00561 2.12658 A3 2.08621 -0.00041 0.00000 0.00228 0.00223 2.08844 A4 2.06667 -0.00134 0.00000 0.00231 0.00227 2.06894 A5 2.12510 0.00138 0.00000 -0.01002 -0.01006 2.11505 A6 2.08444 -0.00003 0.00000 0.00597 0.00592 2.09037 A7 2.04337 -0.00010 0.00000 -0.00716 -0.00728 2.03608 A8 2.08556 0.00154 0.00000 -0.00184 -0.00195 2.08362 A9 2.09291 -0.00162 0.00000 -0.00041 -0.00052 2.09239 A10 2.11908 0.00138 0.00000 -0.00234 -0.00255 2.11653 A11 2.11119 -0.00137 0.00000 0.00474 0.00453 2.11573 A12 2.05036 -0.00012 0.00000 -0.00491 -0.00511 2.04525 A13 2.11124 0.00076 0.00000 -0.00352 -0.00362 2.10762 A14 2.14368 -0.00004 0.00000 0.00726 0.00716 2.15084 A15 2.02070 -0.00055 0.00000 -0.00686 -0.00697 2.01374 A16 2.12294 0.00090 0.00000 0.00222 0.00218 2.12513 A17 2.07962 0.00061 0.00000 -0.00005 -0.00009 2.07953 A18 2.00896 -0.00133 0.00000 -0.00891 -0.00896 2.00000 D1 -0.01161 -0.00055 0.00000 0.00036 0.00037 -0.01124 D2 -3.02583 -0.00072 0.00000 0.01577 0.01576 -3.01007 D3 3.03281 -0.00058 0.00000 -0.01688 -0.01686 3.01596 D4 0.01859 -0.00076 0.00000 -0.00147 -0.00147 0.01712 D5 -3.00728 0.00017 0.00000 0.01788 0.01788 -2.98940 D6 0.27172 -0.00129 0.00000 0.04665 0.04665 0.31837 D7 0.03576 0.00007 0.00000 0.00036 0.00037 0.03614 D8 -2.96842 -0.00139 0.00000 0.02914 0.02914 -2.93928 D9 -0.46103 -0.00018 0.00000 -0.03786 -0.03785 -0.49888 D10 3.09767 -0.00039 0.00000 -0.01709 -0.01711 3.08056 D11 2.80920 -0.00026 0.00000 -0.02203 -0.02200 2.78720 D12 0.08471 -0.00047 0.00000 -0.00125 -0.00125 0.08346 D13 0.12272 0.00004 0.00000 0.00194 0.00193 0.12465 D14 -2.94019 0.00178 0.00000 0.04081 0.04077 -2.89941 D15 2.88464 -0.00049 0.00000 -0.02753 -0.02751 2.85713 D16 -0.17827 0.00126 0.00000 0.01133 0.01134 -0.16694 Item Value Threshold Converged? Maximum Force 0.015070 0.000450 NO RMS Force 0.004784 0.000300 NO Maximum Displacement 0.115922 0.001800 NO RMS Displacement 0.034551 0.001200 NO Predicted change in Energy=-8.551603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869712 0.609184 -0.373327 2 6 0 -0.865732 2.020051 -0.279720 3 1 0 -1.783020 0.114992 -0.739844 4 1 0 -1.767802 2.569418 -0.585543 5 6 0 1.351756 2.284548 -1.535652 6 1 0 2.226839 2.904203 -1.284013 7 1 0 0.519712 2.789954 -2.038771 8 6 0 1.502245 0.921866 -1.659492 9 1 0 2.445008 0.428271 -1.400880 10 1 0 0.724414 0.304392 -2.121573 11 6 0 0.257873 -0.131922 -0.150557 12 1 0 0.273557 -1.207443 -0.364673 13 1 0 1.132456 0.252873 0.380188 14 6 0 0.290444 2.713820 0.023293 15 1 0 1.088773 2.268701 0.629914 16 1 0 0.268985 3.815010 0.030653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413974 0.000000 3 H 1.101223 2.163881 0.000000 4 H 2.166592 1.099574 2.459319 0.000000 5 C 3.015421 2.562143 3.894497 3.273454 0.000000 6 H 3.960440 3.369618 4.914752 4.069042 1.101392 7 H 3.075705 2.367798 3.761012 2.719049 1.095839 8 C 2.716279 2.952473 3.505676 3.815888 1.376548 9 H 3.475049 3.840803 4.290843 4.795525 2.158501 10 H 2.385477 2.977327 2.869194 3.701469 2.158212 11 C 1.367594 2.431082 2.138568 3.404381 2.992389 12 H 2.146456 3.423729 2.473681 4.298909 3.837669 13 H 2.168737 2.747936 3.126257 3.835429 2.801114 14 C 2.435726 1.381982 3.411091 2.151258 1.934158 15 H 2.756112 2.170104 3.842122 3.118941 2.181533 16 H 3.425953 2.146111 4.300527 2.465705 2.442953 6 7 8 9 10 6 H 0.000000 7 H 1.870025 0.000000 8 C 2.143754 2.144523 0.000000 9 H 2.488272 3.113072 1.095134 0.000000 10 H 3.117339 2.495352 1.095360 1.869542 0.000000 11 C 3.792044 3.488735 2.221669 2.580830 2.071940 12 H 4.643935 4.340782 2.778522 2.909378 2.361274 13 H 3.316141 3.558595 2.178208 2.219406 2.535343 14 C 2.344125 2.076167 2.740680 3.448790 3.254862 15 H 2.315637 2.778024 2.688179 3.057889 3.400287 16 H 2.528064 2.322955 3.570406 4.272513 4.142938 11 12 13 14 15 11 C 0.000000 12 H 1.096740 0.000000 13 H 1.093001 1.850689 0.000000 14 C 2.851233 3.940446 2.625380 0.000000 15 H 2.657540 3.706395 2.031707 1.097019 0.000000 16 H 3.951105 5.037990 3.681926 1.101424 1.849929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.418465 0.286314 -0.273807 2 6 0 -0.442094 1.308420 -0.237432 3 1 0 -2.229299 0.367943 -1.014468 4 1 0 -0.522847 2.137886 -0.954738 5 6 0 1.535340 -0.319868 -0.292307 6 1 0 2.447422 -0.331310 0.324977 7 1 0 1.529339 0.364641 -1.148037 8 6 0 0.699897 -1.413869 -0.283221 9 1 0 0.860734 -2.246164 0.410130 10 1 0 -0.083367 -1.536433 -1.039057 11 6 0 -1.306113 -0.846194 0.484556 12 1 0 -1.993805 -1.688290 0.340357 13 1 0 -0.649009 -0.921698 1.354708 14 6 0 0.683379 1.194952 0.556488 15 1 0 0.678538 0.610776 1.485016 16 1 0 1.450624 1.984120 0.515456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350969 3.9492158 2.5111973 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4807303205 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.130757010223 A.U. after 14 cycles Convg = 0.4409D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004805792 0.009544218 0.007305823 2 6 -0.006042564 -0.011752822 0.008590665 3 1 -0.000674719 0.000510326 -0.000100546 4 1 -0.000560297 -0.000343608 -0.000187307 5 6 0.007375385 -0.003454732 -0.012283212 6 1 0.000721018 0.000979417 -0.001308802 7 1 0.005164009 0.004659153 -0.020863439 8 6 0.001668310 0.003650434 -0.007028562 9 1 0.000655843 -0.000692347 -0.000574903 10 1 0.007263441 0.000645353 -0.019191595 11 6 -0.004351709 -0.002597851 0.007617002 12 1 0.000438851 -0.000661053 -0.000157742 13 1 -0.000020031 -0.002239879 0.012011218 14 6 -0.006766602 0.001294052 0.014602074 15 1 -0.000333125 -0.000247529 0.011216811 16 1 0.000267982 0.000706867 0.000352518 ------------------------------------------------------------------- Cartesian Forces: Max 0.020863439 RMS 0.006816813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012494940 RMS 0.003889848 Search for a saddle point. Step number 10 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.08767 0.00578 0.01495 0.02204 0.02554 Eigenvalues --- 0.02744 0.03099 0.03745 0.04583 0.04757 Eigenvalues --- 0.05542 0.05844 0.06553 0.08500 0.09802 Eigenvalues --- 0.09970 0.10066 0.10355 0.10584 0.11281 Eigenvalues --- 0.12172 0.13066 0.14354 0.14918 0.18286 Eigenvalues --- 0.22049 0.28206 0.39039 0.40054 0.40316 Eigenvalues --- 0.40528 0.41251 0.41289 0.41501 0.41958 Eigenvalues --- 0.42455 0.43898 0.60450 0.74659 0.75208 Eigenvalues --- 0.93470 1.427201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D11 D15 1 0.71190 0.32566 -0.26103 0.24335 0.21521 D14 D8 R1 R10 R7 1 -0.19209 -0.17492 0.16743 -0.11434 -0.10926 RFO step: Lambda0=2.728106034D-05 Lambda=-1.88088441D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.03452387 RMS(Int)= 0.00065586 Iteration 2 RMS(Cart)= 0.00118561 RMS(Int)= 0.00009591 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00009591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67202 -0.00895 0.00000 -0.02655 -0.02653 2.64549 R2 2.08101 0.00036 0.00000 0.00137 0.00137 2.08238 R3 4.50790 0.00792 0.00000 0.10293 0.10294 4.61084 R4 2.58438 0.00026 0.00000 0.00428 0.00429 2.58867 R5 2.07789 0.00034 0.00000 0.00194 0.00194 2.07984 R6 4.47449 0.00949 0.00000 0.11780 0.11782 4.59231 R7 2.61157 0.00031 0.00000 0.00096 0.00095 2.61252 R8 2.08133 0.00082 0.00000 -0.00009 -0.00009 2.08124 R9 2.07083 0.00299 0.00000 0.00653 0.00655 2.07739 R10 2.60130 0.00082 0.00000 0.00226 0.00225 2.60355 R11 3.65503 0.00968 0.00000 0.06854 0.06850 3.72353 R12 4.12250 0.00920 0.00000 0.08222 0.08231 4.20481 R13 3.92339 0.01125 0.00000 0.13374 0.13369 4.05708 R14 2.06950 0.00074 0.00000 0.00110 0.00110 2.07061 R15 2.06993 0.00178 0.00000 -0.00261 -0.00262 2.06731 R16 4.11622 0.00896 0.00000 0.09872 0.09867 4.21488 R17 3.91540 0.01249 0.00000 0.13111 0.13113 4.04653 R18 2.07254 0.00069 0.00000 0.00096 0.00096 2.07349 R19 2.06547 0.00314 0.00000 0.00161 0.00163 2.06710 R20 2.07307 0.00179 0.00000 0.00887 0.00882 2.08189 R21 2.08139 0.00070 0.00000 -0.00166 -0.00166 2.07972 A1 2.06252 -0.00108 0.00000 -0.00250 -0.00253 2.05999 A2 2.12658 0.00030 0.00000 0.00398 0.00399 2.13057 A3 2.08844 0.00073 0.00000 -0.00263 -0.00266 2.08578 A4 2.06894 -0.00068 0.00000 -0.00241 -0.00243 2.06651 A5 2.11505 0.00003 0.00000 0.00564 0.00562 2.12067 A6 2.09037 0.00052 0.00000 -0.00500 -0.00504 2.08532 A7 2.03608 -0.00029 0.00000 -0.00211 -0.00216 2.03392 A8 2.08362 0.00061 0.00000 0.00434 0.00429 2.08791 A9 2.09239 -0.00121 0.00000 -0.00938 -0.00948 2.08291 A10 2.11653 0.00058 0.00000 -0.00111 -0.00146 2.11507 A11 2.11573 -0.00025 0.00000 0.00108 0.00072 2.11645 A12 2.04525 -0.00045 0.00000 -0.00494 -0.00530 2.03995 A13 2.10762 0.00061 0.00000 -0.00325 -0.00339 2.10423 A14 2.15084 -0.00064 0.00000 0.00296 0.00282 2.15366 A15 2.01374 -0.00022 0.00000 -0.00396 -0.00410 2.00964 A16 2.12513 -0.00026 0.00000 -0.01026 -0.01023 2.11490 A17 2.07953 0.00031 0.00000 0.00690 0.00690 2.08643 A18 2.00000 -0.00048 0.00000 0.00279 0.00279 2.00280 D1 -0.01124 0.00029 0.00000 0.00827 0.00829 -0.00295 D2 -3.01007 0.00131 0.00000 0.02290 0.02294 -2.98713 D3 3.01596 -0.00007 0.00000 -0.00355 -0.00350 3.01245 D4 0.01712 0.00095 0.00000 0.01109 0.01115 0.02827 D5 -2.98940 0.00040 0.00000 0.00935 0.00935 -2.98005 D6 0.31837 0.00229 0.00000 0.04171 0.04173 0.36010 D7 0.03614 -0.00009 0.00000 -0.00262 -0.00259 0.03354 D8 -2.93928 0.00180 0.00000 0.02974 0.02979 -2.90950 D9 -0.49888 -0.00165 0.00000 -0.01742 -0.01734 -0.51622 D10 3.08056 -0.00040 0.00000 -0.01671 -0.01670 3.06386 D11 2.78720 -0.00052 0.00000 -0.00283 -0.00276 2.78444 D12 0.08346 0.00072 0.00000 -0.00212 -0.00212 0.08133 D13 0.12465 0.00069 0.00000 -0.00115 -0.00112 0.12353 D14 -2.89941 0.00199 0.00000 0.05039 0.05035 -2.84907 D15 2.85713 -0.00182 0.00000 -0.02123 -0.02121 2.83592 D16 -0.16694 -0.00052 0.00000 0.03031 0.03026 -0.13668 Item Value Threshold Converged? Maximum Force 0.012495 0.000450 NO RMS Force 0.003890 0.000300 NO Maximum Displacement 0.132435 0.001800 NO RMS Displacement 0.035161 0.001200 NO Predicted change in Energy=-7.160374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857857 0.621035 -0.366222 2 6 0 -0.867164 2.016964 -0.260834 3 1 0 -1.761949 0.125026 -0.754654 4 1 0 -1.772876 2.559421 -0.571881 5 6 0 1.349450 2.272493 -1.548181 6 1 0 2.225103 2.883443 -1.278119 7 1 0 0.540069 2.785398 -2.086982 8 6 0 1.483863 0.906976 -1.672536 9 1 0 2.416058 0.401223 -1.397177 10 1 0 0.730444 0.307259 -2.191654 11 6 0 0.273955 -0.117733 -0.143168 12 1 0 0.295863 -1.189461 -0.377411 13 1 0 1.130123 0.250436 0.429510 14 6 0 0.279914 2.726181 0.043287 15 1 0 1.077763 2.282866 0.660236 16 1 0 0.253036 3.826393 0.045791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399933 0.000000 3 H 1.101947 2.150332 0.000000 4 H 2.153346 1.100602 2.441271 0.000000 5 C 2.999424 2.576030 3.862913 3.283962 0.000000 6 H 3.931245 3.368645 4.876419 4.072788 1.101346 7 H 3.098336 2.430147 3.761910 2.774223 1.099307 8 C 2.696640 2.958429 3.462548 3.814232 1.377740 9 H 3.439433 3.831637 4.236137 4.783942 2.159191 10 H 2.439951 3.033729 2.882742 3.736644 2.158557 11 C 1.369864 2.423413 2.139568 3.397126 2.973875 12 H 2.146879 3.412826 2.470784 4.286212 3.803402 13 H 2.173153 2.754333 3.127627 3.842083 2.836914 14 C 2.427727 1.382485 3.401752 2.149462 1.970408 15 H 2.749894 2.168366 3.836945 3.117809 2.225091 16 H 3.417332 2.150093 4.289638 2.468007 2.481426 6 7 8 9 10 6 H 0.000000 7 H 1.871687 0.000000 8 C 2.147423 2.142658 0.000000 9 H 2.492399 3.111183 1.095717 0.000000 10 H 3.115329 2.487644 1.093976 1.865829 0.000000 11 C 3.755283 3.503913 2.202923 2.535835 2.141330 12 H 4.595845 4.333795 2.735642 2.839969 2.391759 13 H 3.323809 3.620350 2.230420 2.239007 2.652070 14 C 2.356821 2.146912 2.775436 3.470371 3.324022 15 H 2.331159 2.844092 2.738579 3.092663 3.486679 16 H 2.555571 2.390561 3.604244 4.300303 4.197426 11 12 13 14 15 11 C 0.000000 12 H 1.097246 0.000000 13 H 1.093861 1.849436 0.000000 14 C 2.850026 3.938209 2.646004 0.000000 15 H 2.656020 3.707443 2.046154 1.101688 0.000000 16 H 3.948705 5.033858 3.701890 1.100543 1.854775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.406850 0.255597 -0.283057 2 6 0 -0.473943 1.298860 -0.249881 3 1 0 -2.199829 0.294144 -1.047245 4 1 0 -0.569202 2.109993 -0.987658 5 6 0 1.539138 -0.308043 -0.285938 6 1 0 2.433240 -0.291064 0.356912 7 1 0 1.559686 0.340875 -1.173045 8 6 0 0.713291 -1.410779 -0.275098 9 1 0 0.862770 -2.224511 0.443298 10 1 0 -0.013052 -1.584009 -1.074598 11 6 0 -1.275638 -0.862617 0.497269 12 1 0 -1.931906 -1.728827 0.345803 13 1 0 -0.663089 -0.896331 1.402907 14 6 0 0.650138 1.237616 0.552588 15 1 0 0.645010 0.674128 1.499251 16 1 0 1.399557 2.041794 0.499082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4707029 3.9757915 2.5174707 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3227643051 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.123810828973 A.U. after 14 cycles Convg = 0.3514D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005351822 -0.001948201 0.005797549 2 6 -0.005686751 0.001630406 0.006586745 3 1 -0.000602464 -0.000215061 0.000063197 4 1 -0.000630302 0.000145638 0.000049791 5 6 0.004351579 -0.001158038 -0.011050327 6 1 0.000109501 0.000584851 -0.000847197 7 1 0.005494659 0.003213311 -0.014469007 8 6 0.000891267 0.001606673 -0.003056583 9 1 0.000794233 -0.000444091 -0.000725551 10 1 0.005374867 0.000317023 -0.016045270 11 6 -0.000577603 -0.002372080 0.004353229 12 1 0.000321416 -0.000496293 -0.000055239 13 1 -0.000629432 -0.001460789 0.009890457 14 6 -0.002723346 -0.000924454 0.012850793 15 1 -0.001697603 0.001346275 0.007131331 16 1 0.000561803 0.000174828 -0.000473918 ------------------------------------------------------------------- Cartesian Forces: Max 0.016045270 RMS 0.004988020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009997289 RMS 0.002902485 Search for a saddle point. Step number 11 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.08750 0.00572 0.01382 0.02018 0.02560 Eigenvalues --- 0.02763 0.03123 0.03737 0.04583 0.04726 Eigenvalues --- 0.05535 0.05839 0.06551 0.08531 0.09791 Eigenvalues --- 0.09967 0.10063 0.10356 0.10579 0.11263 Eigenvalues --- 0.12223 0.13029 0.14353 0.14920 0.18294 Eigenvalues --- 0.22049 0.28670 0.38931 0.40048 0.40318 Eigenvalues --- 0.40529 0.41249 0.41296 0.41502 0.41929 Eigenvalues --- 0.42474 0.43902 0.60492 0.74663 0.75211 Eigenvalues --- 0.93480 1.430941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D11 D15 1 0.71651 0.32399 -0.26018 0.24258 0.21403 D14 D8 R1 R10 R7 1 -0.18814 -0.17503 0.16174 -0.11423 -0.10891 RFO step: Lambda0=3.646994849D-05 Lambda=-1.39302206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.03438260 RMS(Int)= 0.00082529 Iteration 2 RMS(Cart)= 0.00139993 RMS(Int)= 0.00016302 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00016302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64549 0.00337 0.00000 0.01885 0.01885 2.66434 R2 2.08238 0.00057 0.00000 -0.00017 -0.00017 2.08221 R3 4.61084 0.00598 0.00000 0.10470 0.10470 4.71554 R4 2.58867 0.00188 0.00000 0.00513 0.00513 2.59380 R5 2.07984 0.00058 0.00000 -0.00009 -0.00009 2.07975 R6 4.59231 0.00759 0.00000 0.12165 0.12166 4.71397 R7 2.61252 0.00082 0.00000 -0.00011 -0.00012 2.61240 R8 2.08124 0.00020 0.00000 -0.00028 -0.00028 2.08096 R9 2.07739 0.00045 0.00000 0.00005 0.00005 2.07744 R10 2.60355 0.00160 0.00000 0.00459 0.00458 2.60813 R11 3.72353 0.00694 0.00000 0.05735 0.05734 3.78087 R12 4.20481 0.00653 0.00000 0.08510 0.08513 4.28995 R13 4.05708 0.00834 0.00000 0.12626 0.12625 4.18332 R14 2.07061 0.00070 0.00000 0.00148 0.00148 2.07209 R15 2.06731 0.00189 0.00000 -0.00026 -0.00026 2.06705 R16 4.21488 0.00646 0.00000 0.08958 0.08956 4.30445 R17 4.04653 0.01000 0.00000 0.13088 0.13088 4.17741 R18 2.07349 0.00050 0.00000 0.00084 0.00084 2.07433 R19 2.06710 0.00245 0.00000 0.00179 0.00180 2.06890 R20 2.08189 -0.00082 0.00000 0.00031 0.00029 2.08218 R21 2.07972 0.00016 0.00000 -0.00077 -0.00077 2.07895 A1 2.05999 0.00052 0.00000 0.00000 -0.00005 2.05994 A2 2.13057 -0.00152 0.00000 -0.00447 -0.00450 2.12606 A3 2.08578 0.00091 0.00000 0.00264 0.00259 2.08837 A4 2.06651 0.00074 0.00000 0.00042 0.00041 2.06691 A5 2.12067 -0.00206 0.00000 -0.00851 -0.00852 2.11214 A6 2.08532 0.00117 0.00000 0.00676 0.00674 2.09206 A7 2.03392 -0.00071 0.00000 -0.00624 -0.00623 2.02769 A8 2.08791 0.00029 0.00000 0.00361 0.00361 2.09152 A9 2.08291 0.00008 0.00000 0.00122 0.00121 2.08412 A10 2.11507 0.00025 0.00000 -0.00389 -0.00451 2.11055 A11 2.11645 -0.00022 0.00000 -0.00105 -0.00167 2.11478 A12 2.03995 -0.00029 0.00000 -0.00449 -0.00513 2.03482 A13 2.10423 0.00083 0.00000 -0.00358 -0.00386 2.10037 A14 2.15366 -0.00140 0.00000 -0.00002 -0.00029 2.15336 A15 2.00964 0.00018 0.00000 -0.00369 -0.00397 2.00566 A16 2.11490 0.00050 0.00000 0.00075 0.00075 2.11564 A17 2.08643 0.00018 0.00000 0.00481 0.00480 2.09123 A18 2.00280 -0.00077 0.00000 -0.00268 -0.00269 2.00010 D1 -0.00295 0.00016 0.00000 0.00313 0.00314 0.00020 D2 -2.98713 0.00111 0.00000 0.01229 0.01228 -2.97485 D3 3.01245 -0.00061 0.00000 -0.01354 -0.01351 2.99895 D4 0.02827 0.00034 0.00000 -0.00439 -0.00437 0.02390 D5 -2.98005 0.00044 0.00000 0.01256 0.01259 -2.96746 D6 0.36010 0.00289 0.00000 0.05863 0.05862 0.41872 D7 0.03354 -0.00038 0.00000 -0.00455 -0.00452 0.02902 D8 -2.90950 0.00208 0.00000 0.04153 0.04151 -2.86798 D9 -0.51622 -0.00162 0.00000 -0.01691 -0.01690 -0.53312 D10 3.06386 -0.00118 0.00000 -0.02384 -0.02386 3.04000 D11 2.78444 -0.00061 0.00000 -0.00708 -0.00705 2.77739 D12 0.08133 -0.00017 0.00000 -0.01401 -0.01401 0.06733 D13 0.12353 -0.00025 0.00000 -0.02054 -0.02047 0.10306 D14 -2.84907 0.00165 0.00000 0.04735 0.04729 -2.80178 D15 2.83592 -0.00129 0.00000 -0.02569 -0.02564 2.81029 D16 -0.13668 0.00061 0.00000 0.04220 0.04212 -0.09455 Item Value Threshold Converged? Maximum Force 0.009997 0.000450 NO RMS Force 0.002902 0.000300 NO Maximum Displacement 0.134761 0.001800 NO RMS Displacement 0.035157 0.001200 NO Predicted change in Energy=-5.363477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850495 0.618345 -0.357558 2 6 0 -0.872871 2.023755 -0.247277 3 1 0 -1.744914 0.116308 -0.760131 4 1 0 -1.779454 2.559923 -0.566423 5 6 0 1.344847 2.265356 -1.562224 6 1 0 2.220581 2.862223 -1.263103 7 1 0 0.568122 2.795527 -2.131572 8 6 0 1.456287 0.894899 -1.681727 9 1 0 2.378013 0.376986 -1.391029 10 1 0 0.732274 0.316586 -2.262967 11 6 0 0.294169 -0.106564 -0.137945 12 1 0 0.330116 -1.175102 -0.386652 13 1 0 1.125175 0.251801 0.478188 14 6 0 0.273237 2.732403 0.061511 15 1 0 1.064239 2.293138 0.690337 16 1 0 0.256469 3.832334 0.048577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409908 0.000000 3 H 1.101858 2.159127 0.000000 4 H 2.162478 1.100555 2.451523 0.000000 5 C 2.997231 2.589542 3.848166 3.292362 0.000000 6 H 3.909797 3.362198 4.849554 4.071489 1.101196 7 H 3.146383 2.494525 3.795945 2.831309 1.099335 8 C 2.674163 2.959212 3.420998 3.806077 1.380164 9 H 3.398468 3.819458 4.179056 4.767569 2.159324 10 H 2.495356 3.090942 2.904322 3.770888 2.159628 11 C 1.372581 2.431501 2.143513 3.404946 2.959477 12 H 2.147357 3.420423 2.472444 4.293368 3.774706 13 H 2.176258 2.767365 3.128770 3.854284 2.875056 14 C 2.430562 1.382423 3.404699 2.153506 2.000749 15 H 2.751222 2.168889 3.838461 3.120450 2.270142 16 H 3.423454 2.152648 4.297486 2.478354 2.496931 6 7 8 9 10 6 H 0.000000 7 H 1.867968 0.000000 8 C 2.151686 2.145597 0.000000 9 H 2.493502 3.110217 1.096503 0.000000 10 H 3.113688 2.487843 1.093837 1.863432 0.000000 11 C 3.713588 3.531534 2.176398 2.479203 2.210590 12 H 4.543348 4.343649 2.688937 2.758919 2.430518 13 H 3.323599 3.686692 2.277815 2.253719 2.769928 14 C 2.358729 2.213719 2.795515 3.476772 3.383797 15 H 2.340280 2.908899 2.781270 3.119251 3.569168 16 H 2.553303 2.434162 3.614144 4.302655 4.234396 11 12 13 14 15 11 C 0.000000 12 H 1.097689 0.000000 13 H 1.094814 1.848275 0.000000 14 C 2.846042 3.933533 2.655712 0.000000 15 H 2.652853 3.705069 2.053236 1.101844 0.000000 16 H 3.943492 5.026854 3.709371 1.100135 1.852962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.398593 0.265662 -0.291272 2 6 0 -0.454919 1.312862 -0.264958 3 1 0 -2.176447 0.289169 -1.071324 4 1 0 -0.533600 2.108112 -1.021668 5 6 0 1.536236 -0.342669 -0.280659 6 1 0 2.404092 -0.327936 0.397014 7 1 0 1.617723 0.274824 -1.186528 8 6 0 0.675841 -1.421782 -0.271121 9 1 0 0.786368 -2.224109 0.468050 10 1 0 0.009795 -1.622243 -1.115324 11 6 0 -1.271953 -0.842755 0.508323 12 1 0 -1.922596 -1.713615 0.356048 13 1 0 -0.706552 -0.847741 1.445827 14 6 0 0.657190 1.249205 0.553733 15 1 0 0.629059 0.710216 1.514336 16 1 0 1.429346 2.030179 0.489296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4106269 3.9900009 2.5216361 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1089056466 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.118720792394 A.U. after 14 cycles Convg = 0.2653D-08 -V/T = 1.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004578189 0.009574900 0.005779864 2 6 -0.003633593 -0.010236307 0.004533953 3 1 -0.000220742 0.000200230 0.000296097 4 1 -0.000172134 -0.000264294 0.000306407 5 6 0.003312355 -0.001641074 -0.007584302 6 1 0.000206473 0.000176624 -0.000836888 7 1 0.004167613 0.002237252 -0.010120170 8 6 0.001273433 0.001281382 -0.001670193 9 1 0.001025117 -0.000222302 -0.000988367 10 1 0.003804263 0.000267045 -0.012393970 11 6 -0.000726893 -0.000428793 0.002083138 12 1 0.000192238 -0.000433224 -0.000016053 13 1 -0.000800868 -0.000704640 0.007573539 14 6 -0.002572200 -0.000959804 0.008667140 15 1 -0.001398293 0.001030376 0.004721561 16 1 0.000121420 0.000122629 -0.000351756 ------------------------------------------------------------------- Cartesian Forces: Max 0.012393970 RMS 0.004158043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010082728 RMS 0.002590770 Search for a saddle point. Step number 12 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.08764 0.00579 0.01222 0.02021 0.02572 Eigenvalues --- 0.02757 0.03128 0.03737 0.04638 0.04745 Eigenvalues --- 0.05529 0.05834 0.06545 0.08541 0.09787 Eigenvalues --- 0.09963 0.10071 0.10361 0.10578 0.11240 Eigenvalues --- 0.12209 0.12982 0.14351 0.14917 0.18313 Eigenvalues --- 0.22062 0.29097 0.38781 0.40057 0.40320 Eigenvalues --- 0.40535 0.41250 0.41306 0.41496 0.41888 Eigenvalues --- 0.42483 0.43890 0.60485 0.74664 0.75208 Eigenvalues --- 0.93509 1.434541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D11 D15 1 0.71205 0.32423 -0.26371 0.24205 0.21558 D14 D8 R1 R10 R7 1 -0.19057 -0.17815 0.16455 -0.11421 -0.10885 RFO step: Lambda0=7.273298874D-07 Lambda=-1.00220351D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.03200602 RMS(Int)= 0.00071490 Iteration 2 RMS(Cart)= 0.00076512 RMS(Int)= 0.00022826 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00022826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66434 -0.01008 0.00000 -0.03557 -0.03556 2.62878 R2 2.08221 -0.00002 0.00000 0.00082 0.00082 2.08303 R3 4.71554 0.00584 0.00000 0.12570 0.12571 4.84125 R4 2.59380 -0.00016 0.00000 0.00672 0.00672 2.60053 R5 2.07975 -0.00008 0.00000 0.00146 0.00146 2.08120 R6 4.71397 0.00577 0.00000 0.12236 0.12238 4.83635 R7 2.61240 -0.00015 0.00000 0.00076 0.00075 2.61315 R8 2.08096 0.00003 0.00000 -0.00166 -0.00166 2.07930 R9 2.07744 0.00081 0.00000 0.00454 0.00456 2.08200 R10 2.60813 0.00055 0.00000 0.00273 0.00272 2.61086 R11 3.78087 0.00687 0.00000 0.07990 0.07987 3.86074 R12 4.28995 0.00443 0.00000 0.07023 0.07032 4.36026 R13 4.18332 0.00417 0.00000 0.10844 0.10839 4.29171 R14 2.07209 0.00070 0.00000 0.00143 0.00143 2.07352 R15 2.06705 0.00182 0.00000 0.00126 0.00125 2.06831 R16 4.30445 0.00465 0.00000 0.08457 0.08453 4.38898 R17 4.17741 0.00651 0.00000 0.11496 0.11497 4.29238 R18 2.07433 0.00043 0.00000 0.00115 0.00115 2.07548 R19 2.06890 0.00189 0.00000 0.00232 0.00234 2.07124 R20 2.08218 -0.00082 0.00000 0.00128 0.00124 2.08342 R21 2.07895 0.00012 0.00000 -0.00133 -0.00133 2.07762 A1 2.05994 0.00082 0.00000 0.00389 0.00382 2.06376 A2 2.12606 -0.00249 0.00000 -0.00028 -0.00030 2.12576 A3 2.08837 0.00161 0.00000 -0.00582 -0.00586 2.08251 A4 2.06691 0.00063 0.00000 0.00222 0.00221 2.06913 A5 2.11214 -0.00195 0.00000 0.00261 0.00260 2.11475 A6 2.09206 0.00119 0.00000 -0.00620 -0.00622 2.08584 A7 2.02769 -0.00014 0.00000 -0.00106 -0.00105 2.02664 A8 2.09152 0.00004 0.00000 0.00493 0.00494 2.09646 A9 2.08412 -0.00068 0.00000 -0.00374 -0.00377 2.08035 A10 2.11055 0.00042 0.00000 -0.00436 -0.00520 2.10535 A11 2.11478 -0.00115 0.00000 -0.00772 -0.00856 2.10622 A12 2.03482 0.00037 0.00000 -0.00321 -0.00409 2.03073 A13 2.10037 0.00091 0.00000 -0.00576 -0.00619 2.09419 A14 2.15336 -0.00187 0.00000 -0.00073 -0.00115 2.15221 A15 2.00566 0.00052 0.00000 -0.00453 -0.00497 2.00070 A16 2.11564 0.00042 0.00000 0.00177 0.00177 2.11741 A17 2.09123 -0.00024 0.00000 0.00281 0.00279 2.09402 A18 2.00010 -0.00032 0.00000 0.00037 0.00034 2.00044 D1 0.00020 0.00022 0.00000 0.00628 0.00631 0.00651 D2 -2.97485 0.00099 0.00000 0.01622 0.01628 -2.95857 D3 2.99895 -0.00010 0.00000 -0.01197 -0.01196 2.98699 D4 0.02390 0.00068 0.00000 -0.00203 -0.00199 0.02191 D5 -2.96746 0.00013 0.00000 0.00594 0.00595 -2.96151 D6 0.41872 0.00228 0.00000 0.06234 0.06229 0.48101 D7 0.02902 -0.00026 0.00000 -0.01182 -0.01173 0.01729 D8 -2.86798 0.00189 0.00000 0.04459 0.04461 -2.82338 D9 -0.53312 -0.00126 0.00000 -0.01280 -0.01272 -0.54584 D10 3.04000 -0.00081 0.00000 -0.02622 -0.02622 3.01379 D11 2.77739 -0.00041 0.00000 -0.00352 -0.00346 2.77393 D12 0.06733 0.00003 0.00000 -0.01694 -0.01696 0.05037 D13 0.10306 -0.00012 0.00000 -0.02862 -0.02850 0.07456 D14 -2.80178 0.00165 0.00000 0.04919 0.04907 -2.75271 D15 2.81029 -0.00218 0.00000 -0.02859 -0.02849 2.78180 D16 -0.09455 -0.00040 0.00000 0.04922 0.04908 -0.04547 Item Value Threshold Converged? Maximum Force 0.010083 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.121509 0.001800 NO RMS Displacement 0.032250 0.001200 NO Predicted change in Energy=-4.029255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848161 0.630653 -0.344644 2 6 0 -0.882386 2.016375 -0.227469 3 1 0 -1.732524 0.120258 -0.759909 4 1 0 -1.791535 2.549389 -0.547253 5 6 0 1.354058 2.253328 -1.574793 6 1 0 2.229792 2.838623 -1.256640 7 1 0 0.597443 2.794505 -2.165142 8 6 0 1.443364 0.879509 -1.690902 9 1 0 2.361405 0.352586 -1.401891 10 1 0 0.745526 0.326343 -2.327267 11 6 0 0.307961 -0.086275 -0.136905 12 1 0 0.347735 -1.151958 -0.399577 13 1 0 1.116242 0.252441 0.521336 14 6 0 0.257203 2.736967 0.079567 15 1 0 1.052557 2.309377 0.712088 16 1 0 0.237114 3.835799 0.049405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391088 0.000000 3 H 1.102291 2.145107 0.000000 4 H 2.147686 1.101326 2.439135 0.000000 5 C 2.999351 2.621662 3.839402 3.322385 0.000000 6 H 3.896237 3.379488 4.830755 4.093648 1.100319 7 H 3.175884 2.559289 3.815105 2.895662 1.101748 8 C 2.669349 2.973753 3.395507 3.815887 1.381606 9 H 3.390635 3.830096 4.150466 4.775275 2.158115 10 H 2.561881 3.148882 2.939355 3.814061 2.156339 11 C 1.376139 2.417905 2.143448 3.394554 2.938636 12 H 2.147297 3.403109 2.464924 4.277646 3.740293 13 H 2.179873 2.768878 3.126424 3.856556 2.907553 14 C 2.416266 1.382818 3.392771 2.150678 2.043013 15 H 2.747276 2.170857 3.836103 3.119680 2.307352 16 H 3.406767 2.154122 4.282488 2.475130 2.527805 6 7 8 9 10 6 H 0.000000 7 H 1.868659 0.000000 8 C 2.155268 2.146554 0.000000 9 H 2.493751 3.107584 1.097258 0.000000 10 H 3.108189 2.477910 1.094500 1.862277 0.000000 11 C 3.674543 3.535030 2.153319 2.451412 2.271432 12 H 4.494600 4.330606 2.644765 2.706133 2.461625 13 H 3.330095 3.734757 2.322546 2.293308 2.873575 14 C 2.384721 2.271077 2.826957 3.508226 3.441281 15 H 2.354119 2.953122 2.823404 3.164020 3.642028 16 H 2.582805 2.473529 3.636393 4.330317 4.268880 11 12 13 14 15 11 C 0.000000 12 H 1.098298 0.000000 13 H 1.096051 1.846895 0.000000 14 C 2.831984 3.919376 2.665704 0.000000 15 H 2.648464 3.703163 2.066744 1.102499 0.000000 16 H 3.927136 5.009146 3.719683 1.099430 1.853122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.415058 0.010956 -0.295733 2 6 0 -0.703310 1.206011 -0.276113 3 1 0 -2.168505 -0.134533 -1.087059 4 1 0 -0.923082 1.962278 -1.045970 5 6 0 1.582906 -0.077074 -0.271815 6 1 0 2.412123 0.102352 0.428833 7 1 0 1.587354 0.526713 -1.193375 8 6 0 0.916940 -1.287543 -0.262398 9 1 0 1.159073 -2.052977 0.485571 10 1 0 0.363099 -1.627058 -1.143261 11 6 0 -1.076653 -1.047960 0.515401 12 1 0 -1.544052 -2.029642 0.360169 13 1 0 -0.573897 -0.929111 1.482066 14 6 0 0.396116 1.370744 0.546267 15 1 0 0.466517 0.856278 1.518827 16 1 0 1.015721 2.274894 0.460543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3890381 3.9815593 2.5185933 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9577816233 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.115114568507 A.U. after 14 cycles Convg = 0.9676D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004281540 -0.007121337 0.002810112 2 6 -0.003617496 0.007283834 0.003711030 3 1 -0.000539565 -0.000404825 0.000444864 4 1 -0.000512082 0.000291416 0.000480620 5 6 -0.000437306 0.000077747 -0.004757930 6 1 -0.000205084 0.000081716 -0.000179149 7 1 0.004332536 0.001201607 -0.005909308 8 6 0.000671741 -0.000296272 0.000250217 9 1 0.000797076 -0.000330108 -0.000575615 10 1 0.002407268 -0.000240428 -0.008754007 11 6 0.002368764 -0.001737821 -0.000382690 12 1 0.000239052 -0.000384602 -0.000040275 13 1 -0.000925929 0.000103931 0.005180008 14 6 0.001313913 0.000319116 0.005231473 15 1 -0.001674821 0.001074624 0.002834939 16 1 0.000063474 0.000081401 -0.000344289 ------------------------------------------------------------------- Cartesian Forces: Max 0.008754007 RMS 0.002880631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008666106 RMS 0.002255509 Search for a saddle point. Step number 13 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.08775 0.00585 0.00790 0.01958 0.02562 Eigenvalues --- 0.02770 0.03138 0.03747 0.04665 0.04716 Eigenvalues --- 0.05550 0.05834 0.06536 0.08533 0.09806 Eigenvalues --- 0.09975 0.10070 0.10380 0.10578 0.11218 Eigenvalues --- 0.12194 0.12944 0.14363 0.14912 0.18330 Eigenvalues --- 0.22057 0.30053 0.38726 0.40070 0.40322 Eigenvalues --- 0.40542 0.41247 0.41325 0.41494 0.41869 Eigenvalues --- 0.42499 0.43877 0.60456 0.74672 0.75212 Eigenvalues --- 0.93561 1.436411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D11 D15 1 0.70813 0.32433 -0.26785 0.24196 0.21682 D14 D8 R1 R10 R7 1 -0.19244 -0.18213 0.16205 -0.11419 -0.10865 RFO step: Lambda0=3.018355700D-06 Lambda=-7.67340356D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.04464123 RMS(Int)= 0.00120626 Iteration 2 RMS(Cart)= 0.00288398 RMS(Int)= 0.00020862 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00020859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62878 0.00867 0.00000 0.03905 0.03904 2.66782 R2 2.08303 0.00045 0.00000 -0.00099 -0.00099 2.08204 R3 4.84125 0.00278 0.00000 0.13750 0.13750 4.97875 R4 2.60053 0.00265 0.00000 0.00414 0.00414 2.60467 R5 2.08120 0.00042 0.00000 -0.00015 -0.00015 2.08105 R6 4.83635 0.00197 0.00000 0.12625 0.12623 4.96259 R7 2.61315 0.00234 0.00000 -0.00325 -0.00324 2.60991 R8 2.07930 -0.00017 0.00000 -0.00052 -0.00052 2.07878 R9 2.08200 -0.00158 0.00000 -0.00208 -0.00209 2.07992 R10 2.61086 0.00184 0.00000 0.00177 0.00177 2.61263 R11 3.86074 0.00465 0.00000 0.07378 0.07380 3.93453 R12 4.36026 0.00127 0.00000 0.05340 0.05334 4.41361 R13 4.29171 0.00467 0.00000 0.11085 0.11088 4.40259 R14 2.07352 0.00067 0.00000 0.00296 0.00296 2.07648 R15 2.06831 0.00093 0.00000 -0.00031 -0.00030 2.06800 R16 4.38898 -0.00012 0.00000 0.05633 0.05636 4.44534 R17 4.29238 0.00701 0.00000 0.11941 0.11940 4.41179 R18 2.07548 0.00039 0.00000 0.00008 0.00008 2.07556 R19 2.07124 0.00251 0.00000 0.00823 0.00821 2.07945 R20 2.08342 -0.00059 0.00000 0.00310 0.00313 2.08655 R21 2.07762 0.00009 0.00000 -0.00228 -0.00228 2.07534 A1 2.06376 0.00070 0.00000 -0.00728 -0.00728 2.05648 A2 2.12576 -0.00176 0.00000 -0.00232 -0.00233 2.12343 A3 2.08251 0.00095 0.00000 0.00896 0.00896 2.09146 A4 2.06913 0.00064 0.00000 -0.00783 -0.00783 2.06130 A5 2.11475 -0.00137 0.00000 0.00120 0.00120 2.11594 A6 2.08584 0.00052 0.00000 0.00604 0.00604 2.09188 A7 2.02664 -0.00119 0.00000 -0.00593 -0.00594 2.02069 A8 2.09646 -0.00068 0.00000 0.00206 0.00205 2.09851 A9 2.08035 0.00156 0.00000 0.00600 0.00601 2.08637 A10 2.10535 -0.00036 0.00000 -0.00732 -0.00802 2.09733 A11 2.10622 0.00098 0.00000 -0.00161 -0.00232 2.10390 A12 2.03073 -0.00059 0.00000 -0.00995 -0.01070 2.02003 A13 2.09419 0.00113 0.00000 0.00087 0.00038 2.09457 A14 2.15221 -0.00283 0.00000 -0.01767 -0.01816 2.13405 A15 2.00070 0.00068 0.00000 0.00248 0.00196 2.00266 A16 2.11741 -0.00025 0.00000 -0.01154 -0.01156 2.10585 A17 2.09402 -0.00020 0.00000 0.00641 0.00640 2.10041 A18 2.00044 -0.00015 0.00000 0.00856 0.00855 2.00900 D1 0.00651 0.00035 0.00000 0.00453 0.00451 0.01102 D2 -2.95857 0.00171 0.00000 0.00773 0.00770 -2.95088 D3 2.98699 -0.00035 0.00000 0.00076 0.00075 2.98773 D4 0.02191 0.00101 0.00000 0.00396 0.00393 0.02584 D5 -2.96151 0.00031 0.00000 0.00184 0.00193 -2.95958 D6 0.48101 0.00430 0.00000 0.05963 0.05955 0.54056 D7 0.01729 -0.00043 0.00000 -0.00345 -0.00339 0.01390 D8 -2.82338 0.00357 0.00000 0.05434 0.05423 -2.76915 D9 -0.54584 -0.00275 0.00000 -0.02029 -0.02034 -0.56618 D10 3.01379 -0.00102 0.00000 -0.03192 -0.03193 2.98186 D11 2.77393 -0.00139 0.00000 -0.01568 -0.01571 2.75822 D12 0.05037 0.00034 0.00000 -0.02730 -0.02730 0.02307 D13 0.07456 -0.00008 0.00000 -0.03190 -0.03179 0.04278 D14 -2.75271 -0.00012 0.00000 0.04046 0.04034 -2.71237 D15 2.78180 -0.00117 0.00000 -0.02783 -0.02770 2.75410 D16 -0.04547 -0.00122 0.00000 0.04453 0.04443 -0.00104 Item Value Threshold Converged? Maximum Force 0.008666 0.000450 NO RMS Force 0.002256 0.000300 NO Maximum Displacement 0.158169 0.001800 NO RMS Displacement 0.046713 0.001200 NO Predicted change in Energy=-2.982917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834974 0.628881 -0.340113 2 6 0 -0.889273 2.033082 -0.204811 3 1 0 -1.717589 0.117823 -0.756885 4 1 0 -1.812855 2.548477 -0.511580 5 6 0 1.350417 2.226129 -1.581606 6 1 0 2.219337 2.790598 -1.212213 7 1 0 0.638860 2.793678 -2.200468 8 6 0 1.415107 0.850636 -1.705140 9 1 0 2.321036 0.310525 -1.396931 10 1 0 0.765094 0.324449 -2.410966 11 6 0 0.336885 -0.071504 -0.150370 12 1 0 0.393274 -1.133050 -0.426582 13 1 0 1.114248 0.263376 0.552791 14 6 0 0.241045 2.767922 0.094923 15 1 0 1.037493 2.341919 0.730018 16 1 0 0.217688 3.864976 0.049938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411749 0.000000 3 H 1.101766 2.158497 0.000000 4 H 2.161134 1.101246 2.444858 0.000000 5 C 2.977993 2.636104 3.812844 3.354871 0.000000 6 H 3.842186 3.354422 4.780213 4.099766 1.100045 7 H 3.212391 2.626089 3.846685 2.987202 1.100644 8 C 2.641087 2.993214 3.354100 3.837576 1.382543 9 H 3.343443 3.833332 4.093565 4.783443 2.155398 10 H 2.634641 3.243991 2.990384 3.898691 2.155650 11 C 1.378331 2.436331 2.150480 3.408248 2.890467 12 H 2.149529 3.423230 2.475788 4.292770 3.678898 13 H 2.174935 2.778474 3.123418 3.862967 2.909266 14 C 2.433633 1.381105 3.403652 2.152791 2.082065 15 H 2.754236 2.163727 3.840307 3.115881 2.335580 16 H 3.425280 2.155480 4.293881 2.484265 2.575040 6 7 8 9 10 6 H 0.000000 7 H 1.864019 0.000000 8 C 2.157131 2.150191 0.000000 9 H 2.489021 3.105066 1.098826 0.000000 10 H 3.103824 2.481398 1.094340 1.857260 0.000000 11 C 3.586470 3.536009 2.104808 2.374176 2.334617 12 H 4.398493 4.315806 2.571744 2.596488 2.490048 13 H 3.274647 3.769465 2.352370 2.293464 2.984878 14 C 2.371235 2.329751 2.880040 3.548350 3.539020 15 H 2.317397 2.991780 2.880367 3.209043 3.743016 16 H 2.598829 2.527725 3.687866 4.376257 4.346381 11 12 13 14 15 11 C 0.000000 12 H 1.098341 0.000000 13 H 1.100398 1.851751 0.000000 14 C 2.851612 3.938620 2.691631 0.000000 15 H 2.662808 3.718623 2.087497 1.104153 0.000000 16 H 3.943375 5.023760 3.745425 1.098224 1.858573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.234073 -0.672027 -0.295567 2 6 0 -1.203974 0.739373 -0.286780 3 1 0 -1.812906 -1.169185 -1.090346 4 1 0 -1.767724 1.275139 -1.066450 5 6 0 1.430749 0.656962 -0.264712 6 1 0 2.028566 1.203151 0.479862 7 1 0 1.215654 1.200058 -1.197556 8 6 0 1.406230 -0.725354 -0.259585 9 1 0 1.951737 -1.284460 0.513229 10 1 0 1.174235 -1.280877 -1.173452 11 6 0 -0.418622 -1.418249 0.527833 12 1 0 -0.336870 -2.503867 0.382565 13 1 0 -0.097821 -1.060580 1.517800 14 6 0 -0.331083 1.432019 0.529157 15 1 0 -0.038078 1.026057 1.513279 16 1 0 -0.212153 2.518213 0.418993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3084176 4.0158768 2.5109449 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7209105000 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113225851510 A.U. after 15 cycles Convg = 0.9521D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005574350 0.015772084 0.005157980 2 6 -0.002389305 -0.015285415 0.000157067 3 1 0.000153566 0.000007222 0.000427003 4 1 0.000029892 -0.000274319 0.000248758 5 6 0.000377508 0.003041493 -0.002887544 6 1 0.000530559 -0.000137097 -0.000837797 7 1 0.002653179 0.000538919 -0.003285495 8 6 0.002569536 -0.000759972 0.002516298 9 1 0.001849666 0.000081366 -0.001553762 10 1 0.000094390 -0.000574401 -0.005668102 11 6 0.001466699 0.001557790 -0.000517176 12 1 -0.000148871 -0.000734472 0.000506704 13 1 -0.001464350 -0.000295233 0.001922677 14 6 0.001099270 -0.004957234 0.003474158 15 1 -0.001572898 0.002035534 0.000951808 16 1 0.000325511 -0.000016265 -0.000612576 ------------------------------------------------------------------- Cartesian Forces: Max 0.015772084 RMS 0.003797710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016258800 RMS 0.003856514 Search for a saddle point. Step number 14 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.08784 -0.00831 0.00689 0.01956 0.02646 Eigenvalues --- 0.02769 0.03146 0.03764 0.04681 0.04742 Eigenvalues --- 0.05541 0.05825 0.06557 0.08531 0.09860 Eigenvalues --- 0.10051 0.10089 0.10425 0.10602 0.11216 Eigenvalues --- 0.12210 0.12897 0.14518 0.14933 0.18508 Eigenvalues --- 0.22106 0.31654 0.38645 0.40211 0.40329 Eigenvalues --- 0.40554 0.41245 0.41392 0.41487 0.41862 Eigenvalues --- 0.42515 0.44029 0.60485 0.74755 0.75226 Eigenvalues --- 0.93914 1.443821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D11 D15 1 0.70996 0.32319 -0.26762 0.23989 0.21613 D14 D8 R1 R10 R7 1 -0.19073 -0.18243 0.16116 -0.11373 -0.10834 RFO step: Lambda0=2.304308003D-07 Lambda=-1.47600886D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.04237149 RMS(Int)= 0.00076786 Iteration 2 RMS(Cart)= 0.00267627 RMS(Int)= 0.00044098 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00044098 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66782 -0.01626 0.00000 -0.04763 -0.04761 2.62021 R2 2.08204 -0.00029 0.00000 0.00007 0.00007 2.08211 R3 4.97875 0.00758 0.00000 0.14746 0.14748 5.12622 R4 2.60467 -0.00088 0.00000 0.00852 0.00853 2.61319 R5 2.08105 -0.00022 0.00000 0.00077 0.00077 2.08182 R6 4.96259 0.00779 0.00000 0.12089 0.12093 5.08352 R7 2.60991 -0.00128 0.00000 0.00252 0.00250 2.61241 R8 2.07878 0.00007 0.00000 -0.00200 -0.00200 2.07678 R9 2.07992 0.00090 0.00000 -0.00077 -0.00074 2.07918 R10 2.61263 0.00099 0.00000 0.00665 0.00663 2.61926 R11 3.93453 -0.00113 0.00000 0.08013 0.08007 4.01460 R12 4.41361 0.00452 0.00000 0.06674 0.06689 4.48049 R13 4.40259 -0.00456 0.00000 0.08173 0.08164 4.48423 R14 2.07648 0.00105 0.00000 0.00080 0.00080 2.07728 R15 2.06800 0.00548 0.00000 0.01334 0.01332 2.08133 R16 4.44534 0.00808 0.00000 0.05852 0.05845 4.50379 R17 4.41179 -0.00722 0.00000 0.06353 0.06355 4.47534 R18 2.07556 0.00057 0.00000 0.00335 0.00335 2.07891 R19 2.07945 -0.00351 0.00000 -0.00487 -0.00483 2.07462 R20 2.08655 -0.00342 0.00000 -0.00995 -0.01001 2.07654 R21 2.07534 0.00000 0.00000 0.00120 0.00120 2.07655 A1 2.05648 0.00258 0.00000 0.01619 0.01607 2.07255 A2 2.12343 -0.00412 0.00000 -0.00993 -0.00998 2.11345 A3 2.09146 0.00166 0.00000 -0.00950 -0.00956 2.08190 A4 2.06130 0.00121 0.00000 0.01122 0.01122 2.07251 A5 2.11594 -0.00272 0.00000 -0.00772 -0.00772 2.10822 A6 2.09188 0.00184 0.00000 -0.00216 -0.00218 2.08970 A7 2.02069 0.00180 0.00000 -0.00345 -0.00345 2.01724 A8 2.09851 0.00099 0.00000 0.00129 0.00128 2.09980 A9 2.08637 -0.00365 0.00000 0.00620 0.00613 2.09250 A10 2.09733 0.00176 0.00000 -0.00866 -0.01024 2.08709 A11 2.10390 -0.00658 0.00000 -0.02439 -0.02596 2.07794 A12 2.02003 0.00287 0.00000 -0.00094 -0.00272 2.01730 A13 2.09457 0.00053 0.00000 -0.01782 -0.01854 2.07603 A14 2.13405 0.00004 0.00000 0.01219 0.01145 2.14550 A15 2.00266 0.00049 0.00000 -0.01644 -0.01722 1.98543 A16 2.10585 0.00209 0.00000 0.02811 0.02795 2.13380 A17 2.10041 -0.00041 0.00000 -0.00515 -0.00535 2.09506 A18 2.00900 -0.00076 0.00000 -0.01094 -0.01116 1.99784 D1 0.01102 -0.00103 0.00000 -0.00252 -0.00238 0.00863 D2 -2.95088 -0.00330 0.00000 -0.01082 -0.01071 -2.96158 D3 2.98773 -0.00005 0.00000 -0.02579 -0.02578 2.96195 D4 0.02584 -0.00232 0.00000 -0.03409 -0.03411 -0.00827 D5 -2.95958 -0.00123 0.00000 -0.00387 -0.00384 -2.96342 D6 0.54056 -0.00484 0.00000 0.07320 0.07302 0.61358 D7 0.01390 -0.00016 0.00000 -0.02523 -0.02499 -0.01110 D8 -2.76915 -0.00377 0.00000 0.05184 0.05187 -2.71728 D9 -0.56618 0.00282 0.00000 0.00837 0.00849 -0.55768 D10 2.98186 0.00038 0.00000 -0.02346 -0.02351 2.95835 D11 2.75822 0.00059 0.00000 -0.00142 -0.00126 2.75696 D12 0.02307 -0.00185 0.00000 -0.03325 -0.03327 -0.01019 D13 0.04278 -0.00144 0.00000 -0.05788 -0.05751 -0.01474 D14 -2.71237 0.00377 0.00000 0.04406 0.04369 -2.66867 D15 2.75410 -0.00328 0.00000 -0.04806 -0.04773 2.70637 D16 -0.00104 0.00194 0.00000 0.05387 0.05348 0.05243 Item Value Threshold Converged? Maximum Force 0.016259 0.000450 NO RMS Force 0.003857 0.000300 NO Maximum Displacement 0.105788 0.001800 NO RMS Displacement 0.044099 0.001200 NO Predicted change in Energy=-3.540332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869408 0.633507 -0.311696 2 6 0 -0.913249 2.014187 -0.191987 3 1 0 -1.749306 0.108507 -0.716823 4 1 0 -1.829608 2.543683 -0.497857 5 6 0 1.382900 2.243904 -1.606597 6 1 0 2.253459 2.816980 -1.258056 7 1 0 0.663357 2.801704 -2.224396 8 6 0 1.445555 0.862216 -1.696897 9 1 0 2.377016 0.342692 -1.430776 10 1 0 0.803979 0.344224 -2.427052 11 6 0 0.315086 -0.060454 -0.145428 12 1 0 0.349251 -1.127135 -0.412397 13 1 0 1.086579 0.239942 0.575554 14 6 0 0.227680 2.735177 0.107270 15 1 0 1.030901 2.327445 0.736616 16 1 0 0.221603 3.831339 0.030527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386554 0.000000 3 H 1.101804 2.146173 0.000000 4 H 2.146023 1.101652 2.446319 0.000000 5 C 3.056638 2.706693 3.893883 3.411653 0.000000 6 H 3.926252 3.436425 4.863217 4.162215 1.098986 7 H 3.272440 2.690084 3.917528 3.043417 1.100254 8 C 2.707424 3.025847 3.425749 3.871915 1.386053 9 H 3.446184 3.892857 4.194175 4.838429 2.152624 10 H 2.712681 3.276150 3.082160 3.936394 2.148739 11 C 1.382842 2.411454 2.148663 3.391968 2.930069 12 H 2.143626 3.392697 2.454267 4.269618 3.722694 13 H 2.183573 2.781435 3.119255 3.868279 2.977491 14 C 2.407521 1.382426 3.389247 2.152971 2.124434 15 H 2.753100 2.177189 3.842618 3.123010 2.370976 16 H 3.396108 2.153936 4.278141 2.478854 2.559049 6 7 8 9 10 6 H 0.000000 7 H 1.860772 0.000000 8 C 2.160184 2.156781 0.000000 9 H 2.483385 3.100516 1.099247 0.000000 10 H 3.095491 2.469828 1.101391 1.861992 0.000000 11 C 3.643468 3.554623 2.129867 2.462966 2.368246 12 H 4.460627 4.337946 2.609471 2.703575 2.535845 13 H 3.371181 3.818568 2.383301 2.387708 3.017678 14 C 2.444296 2.372953 2.871623 3.564999 3.531510 15 H 2.390190 3.021192 2.870683 3.232470 3.740782 16 H 2.611093 2.517930 3.646607 4.353375 4.305673 11 12 13 14 15 11 C 0.000000 12 H 1.100113 0.000000 13 H 1.097840 1.840814 0.000000 14 C 2.808389 3.899012 2.680149 0.000000 15 H 2.644325 3.703917 2.094448 1.098856 0.000000 16 H 3.896889 4.979853 3.734082 1.098861 1.848031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.341486 -0.504491 -0.298270 2 6 0 -1.131912 0.866096 -0.288268 3 1 0 -1.980271 -0.937180 -1.084849 4 1 0 -1.617119 1.481928 -1.062194 5 6 0 1.548492 0.490480 -0.265125 6 1 0 2.219245 0.962470 0.466371 7 1 0 1.392711 1.052075 -1.198346 8 6 0 1.339218 -0.879457 -0.240208 9 1 0 1.859546 -1.494379 0.507772 10 1 0 1.066252 -1.395960 -1.173897 11 6 0 -0.598968 -1.346359 0.509306 12 1 0 -0.671181 -2.433134 0.354537 13 1 0 -0.261999 -1.064325 1.515368 14 6 0 -0.178772 1.430258 0.538985 15 1 0 0.073877 1.003012 1.519349 16 1 0 0.099507 2.486320 0.417370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988990 3.8456967 2.4667415 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2728750680 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112687769610 A.U. after 14 cycles Convg = 0.9628D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002135222 -0.011518504 -0.001015565 2 6 0.000469378 0.011968912 0.003002240 3 1 -0.000519607 -0.000258795 0.000260147 4 1 -0.000149857 0.000474647 0.000333349 5 6 -0.003098717 -0.005121909 0.001458089 6 1 -0.000966048 0.000033876 0.001721380 7 1 0.001636008 0.000080273 -0.001356512 8 6 -0.000153489 0.003889559 -0.004968779 9 1 -0.001681044 -0.001287894 0.002552010 10 1 0.001169452 -0.000570824 0.000255134 11 6 -0.000387814 -0.003993695 -0.000777507 12 1 0.001056625 0.000225548 -0.001238438 13 1 0.000236969 0.002498111 0.000378623 14 6 0.001365746 0.004102004 -0.002537997 15 1 -0.000403933 -0.000911326 0.001127776 16 1 -0.000708890 0.000390018 0.000806049 ------------------------------------------------------------------- Cartesian Forces: Max 0.011968912 RMS 0.003044964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015031981 RMS 0.005289630 Search for a saddle point. Step number 15 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.08867 -0.03223 0.00667 0.01948 0.02653 Eigenvalues --- 0.02769 0.03141 0.03809 0.04665 0.04736 Eigenvalues --- 0.05719 0.05814 0.06650 0.08529 0.09835 Eigenvalues --- 0.10051 0.10181 0.10438 0.10662 0.11200 Eigenvalues --- 0.12166 0.12877 0.14778 0.15322 0.19137 Eigenvalues --- 0.22176 0.33522 0.38816 0.40299 0.40471 Eigenvalues --- 0.40632 0.41241 0.41455 0.41596 0.41869 Eigenvalues --- 0.42535 0.44822 0.61151 0.75050 0.75292 Eigenvalues --- 0.95384 1.448651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D11 D15 1 0.67368 0.32325 -0.29972 0.24232 0.22314 D8 D14 R1 R13 R10 1 -0.20785 -0.19858 0.15485 -0.14354 -0.11243 RFO step: Lambda0=1.345077054D-04 Lambda=-3.43302720D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.08253252 RMS(Int)= 0.00305335 Iteration 2 RMS(Cart)= 0.00965129 RMS(Int)= 0.00023941 Iteration 3 RMS(Cart)= 0.00006472 RMS(Int)= 0.00023672 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00023672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62021 0.01320 0.00000 0.03812 0.03806 2.65827 R2 2.08211 0.00044 0.00000 0.00046 0.00046 2.08256 R3 5.12622 -0.00547 0.00000 0.15067 0.15060 5.27683 R4 2.61319 0.00232 0.00000 -0.00060 -0.00064 2.61256 R5 2.08182 0.00026 0.00000 0.00080 0.00080 2.08262 R6 5.08352 -0.00751 0.00000 0.12094 0.12075 5.20427 R7 2.61241 0.00279 0.00000 -0.00876 -0.00865 2.60375 R8 2.07678 -0.00020 0.00000 0.00029 0.00029 2.07707 R9 2.07918 -0.00301 0.00000 -0.00253 -0.00266 2.07652 R10 2.61926 -0.00184 0.00000 -0.01029 -0.01023 2.60903 R11 4.01460 0.00465 0.00000 0.09436 0.09463 4.10923 R12 4.48049 -0.00514 0.00000 0.03579 0.03513 4.51562 R13 4.48423 0.00934 0.00000 0.10954 0.10994 4.59417 R14 2.07728 -0.00020 0.00000 0.00503 0.00503 2.08230 R15 2.08133 -0.00603 0.00000 -0.01145 -0.01137 2.06996 R16 4.50379 -0.01264 0.00000 0.01374 0.01410 4.51788 R17 4.47534 0.01503 0.00000 0.11521 0.11511 4.59044 R18 2.07891 0.00011 0.00000 -0.00185 -0.00185 2.07706 R19 2.07462 0.00677 0.00000 0.01840 0.01821 2.09283 R20 2.07654 0.00298 0.00000 0.01003 0.01031 2.08684 R21 2.07655 0.00034 0.00000 -0.00342 -0.00342 2.07312 A1 2.07255 -0.00159 0.00000 -0.01438 -0.01431 2.05825 A2 2.11345 0.00122 0.00000 0.01230 0.01219 2.12565 A3 2.08190 0.00009 0.00000 0.00072 0.00070 2.08260 A4 2.07251 -0.00052 0.00000 -0.01047 -0.01052 2.06199 A5 2.10822 0.00143 0.00000 0.01372 0.01372 2.12194 A6 2.08970 -0.00152 0.00000 -0.00245 -0.00241 2.08729 A7 2.01724 -0.00290 0.00000 -0.00188 -0.00223 2.01501 A8 2.09980 -0.00197 0.00000 0.00795 0.00763 2.10742 A9 2.09250 0.00561 0.00000 0.00793 0.00795 2.10045 A10 2.08709 -0.00111 0.00000 -0.00160 -0.00159 2.08550 A11 2.07794 0.01050 0.00000 0.02279 0.02273 2.10067 A12 2.01730 -0.00430 0.00000 -0.02673 -0.02672 1.99059 A13 2.07603 0.00256 0.00000 0.01414 0.01371 2.08973 A14 2.14550 -0.00679 0.00000 -0.04416 -0.04445 2.10105 A15 1.98543 0.00126 0.00000 0.01095 0.01046 1.99589 A16 2.13380 -0.00295 0.00000 -0.02706 -0.02721 2.10659 A17 2.09506 0.00005 0.00000 0.01405 0.01402 2.10908 A18 1.99784 0.00101 0.00000 0.01854 0.01850 2.01634 D1 0.00863 0.00146 0.00000 -0.00496 -0.00518 0.00345 D2 -2.96158 0.00564 0.00000 -0.01002 -0.01024 -2.97182 D3 2.96195 -0.00029 0.00000 -0.01325 -0.01359 2.94836 D4 -0.00827 0.00389 0.00000 -0.01831 -0.01865 -0.02692 D5 -2.96342 0.00212 0.00000 0.00810 0.00828 -2.95515 D6 0.61358 0.00977 0.00000 0.05663 0.05635 0.66994 D7 -0.01110 0.00018 0.00000 -0.00182 -0.00181 -0.01291 D8 -2.71728 0.00784 0.00000 0.04671 0.04627 -2.67101 D9 -0.55768 -0.00686 0.00000 -0.00114 -0.00166 -0.55934 D10 2.95835 -0.00101 0.00000 -0.02283 -0.02282 2.93553 D11 2.75696 -0.00274 0.00000 -0.00549 -0.00603 2.75093 D12 -0.01019 0.00311 0.00000 -0.02718 -0.02719 -0.03739 D13 -0.01474 0.00294 0.00000 -0.02748 -0.02760 -0.04233 D14 -2.66867 -0.00739 0.00000 -0.00766 -0.00765 -2.67633 D15 2.70637 0.00425 0.00000 0.01014 0.01025 2.71663 D16 0.05243 -0.00607 0.00000 0.02995 0.03020 0.08263 Item Value Threshold Converged? Maximum Force 0.015032 0.000450 NO RMS Force 0.005290 0.000300 NO Maximum Displacement 0.241989 0.001800 NO RMS Displacement 0.091005 0.001200 NO Predicted change in Energy=-4.597811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826244 0.641177 -0.307684 2 6 0 -0.909646 2.038810 -0.171813 3 1 0 -1.705711 0.107618 -0.703102 4 1 0 -1.849920 2.534240 -0.463365 5 6 0 1.370092 2.185654 -1.600887 6 1 0 2.212492 2.711711 -1.130001 7 1 0 0.730800 2.802025 -2.248076 8 6 0 1.383865 0.811955 -1.738436 9 1 0 2.267406 0.242523 -1.407825 10 1 0 0.817898 0.330442 -2.543217 11 6 0 0.374586 -0.032377 -0.182572 12 1 0 0.437092 -1.092488 -0.466043 13 1 0 1.116426 0.281700 0.577387 14 6 0 0.198457 2.802376 0.124055 15 1 0 1.011220 2.396846 0.752117 16 1 0 0.166982 3.895706 0.039467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406696 0.000000 3 H 1.102045 2.155340 0.000000 4 H 2.157738 1.102075 2.442696 0.000000 5 C 2.980214 2.694628 3.819008 3.432775 0.000000 6 H 3.767921 3.334466 4.723966 4.120568 1.099138 7 H 3.295265 2.753983 3.947576 3.149129 1.098846 8 C 2.638333 3.036391 3.333690 3.879360 1.380637 9 H 3.307553 3.853314 4.037387 4.805866 2.149001 10 H 2.792377 3.395068 3.131178 4.037296 2.152840 11 C 1.382506 2.437043 2.148997 3.408048 2.814660 12 H 2.150974 3.421300 2.467399 4.287608 3.592294 13 H 2.164842 2.784547 3.103936 3.867339 2.904180 14 C 2.430471 1.377847 3.401730 2.147744 2.174511 15 H 2.753511 2.161379 3.839263 3.111655 2.389564 16 H 3.420376 2.156811 4.290455 2.484819 2.657539 6 7 8 9 10 6 H 0.000000 7 H 1.858402 0.000000 8 C 2.160066 2.155598 0.000000 9 H 2.485375 3.101327 1.101908 0.000000 10 H 3.100405 2.490666 1.095375 1.843345 0.000000 11 C 3.435918 3.525199 2.037709 2.271472 2.429159 12 H 4.250272 4.292917 2.478360 2.453418 2.546448 13 H 3.165673 3.805783 2.390759 2.295072 3.135229 14 C 2.374282 2.431130 2.972514 3.630434 3.688971 15 H 2.254897 3.040388 2.975499 3.299160 3.894435 16 H 2.636970 2.597476 3.761817 4.455579 4.450288 11 12 13 14 15 11 C 0.000000 12 H 1.099135 0.000000 13 H 1.107478 1.854355 0.000000 14 C 2.856722 3.946533 2.720659 0.000000 15 H 2.679565 3.740185 2.124957 1.104310 0.000000 16 H 3.939827 5.021014 3.775162 1.097050 1.862039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.637183 1.246957 -0.280490 2 6 0 1.433272 0.087539 -0.308511 3 1 0 0.806587 2.008349 -1.059007 4 1 0 2.190330 -0.004107 -1.104145 5 6 0 -0.856410 -1.331719 -0.244632 6 1 0 -0.964192 -2.054297 0.576568 7 1 0 -0.438971 -1.735704 -1.177371 8 6 0 -1.592295 -0.163622 -0.258129 9 1 0 -2.324139 0.025738 0.543586 10 1 0 -1.831906 0.328826 -1.206775 11 6 0 -0.476156 1.346506 0.533075 12 1 0 -1.172139 2.187379 0.404089 13 1 0 -0.464863 0.915307 1.553098 14 6 0 1.159434 -0.995393 0.498170 15 1 0 0.709067 -0.855045 1.496654 16 1 0 1.660055 -1.958061 0.336410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3668685 3.9041246 2.4813121 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3883857878 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113407381450 A.U. after 20 cycles Convg = 0.4382D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006820900 0.011621985 0.000443319 2 6 -0.001587624 -0.011011051 0.000391077 3 1 -0.000129960 0.000355033 0.000213655 4 1 -0.000049178 -0.000521864 -0.000127845 5 6 -0.000830537 0.008049143 0.001744763 6 1 0.001377585 -0.000516723 -0.001527695 7 1 0.000361628 -0.000121811 -0.000293576 8 6 0.006526299 -0.002780227 0.005315816 9 1 0.003914961 0.000767331 -0.002552010 10 1 -0.004452164 -0.000938693 -0.000812171 11 6 0.001024566 0.000848026 0.002739057 12 1 -0.000722227 -0.001387113 0.000945309 13 1 -0.001110204 0.000021179 -0.003913806 14 6 0.003973707 -0.006391682 -0.001368971 15 1 -0.001692228 0.002170209 -0.000949131 16 1 0.000216276 -0.000163741 -0.000247791 ------------------------------------------------------------------- Cartesian Forces: Max 0.011621985 RMS 0.003529935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031648687 RMS 0.009586171 Search for a saddle point. Step number 16 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.11280 -0.04326 0.00679 0.01949 0.02662 Eigenvalues --- 0.02781 0.03139 0.03820 0.04658 0.04850 Eigenvalues --- 0.05727 0.05811 0.06655 0.08625 0.09856 Eigenvalues --- 0.10053 0.10191 0.10438 0.10685 0.11198 Eigenvalues --- 0.12231 0.12849 0.14816 0.15850 0.20333 Eigenvalues --- 0.22750 0.34240 0.38692 0.40307 0.40542 Eigenvalues --- 0.40761 0.41239 0.41425 0.41688 0.41920 Eigenvalues --- 0.42604 0.46785 0.62193 0.75163 0.76125 Eigenvalues --- 0.96738 1.514881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R3 D9 R6 D11 1 0.73522 0.33228 0.27434 0.21869 0.18475 D6 D13 R1 D14 D2 1 -0.14604 -0.12634 0.12001 -0.11970 -0.11688 RFO step: Lambda0=1.406348940D-03 Lambda=-4.38095828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.05857749 RMS(Int)= 0.00155742 Iteration 2 RMS(Cart)= 0.00464759 RMS(Int)= 0.00037327 Iteration 3 RMS(Cart)= 0.00001385 RMS(Int)= 0.00037318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65827 -0.00960 0.00000 -0.03839 -0.03839 2.61988 R2 2.08256 -0.00014 0.00000 -0.00096 -0.00096 2.08161 R3 5.27683 0.01594 0.00000 0.14546 0.14546 5.42229 R4 2.61256 -0.00257 0.00000 0.01658 0.01658 2.62914 R5 2.08262 -0.00016 0.00000 -0.00071 -0.00071 2.08191 R6 5.20427 0.01460 0.00000 0.10124 0.10125 5.30553 R7 2.60375 -0.00270 0.00000 0.01917 0.01917 2.62292 R8 2.07707 0.00015 0.00000 0.00109 0.00109 2.07816 R9 2.07652 0.00410 0.00000 -0.00455 -0.00454 2.07198 R10 2.60903 0.00080 0.00000 0.02473 0.02472 2.63375 R11 4.10923 -0.00996 0.00000 -0.07063 -0.07064 4.03859 R12 4.51562 0.00905 0.00000 0.06048 0.06051 4.57613 R13 4.59417 -0.01766 0.00000 0.07022 0.07021 4.66438 R14 2.08230 0.00198 0.00000 0.00124 0.00124 2.08354 R15 2.06996 0.01554 0.00000 0.02202 0.02202 2.09197 R16 4.51788 0.02202 0.00000 0.03594 0.03593 4.55381 R17 4.59044 -0.03165 0.00000 0.02535 0.02535 4.61579 R18 2.07706 0.00105 0.00000 0.00575 0.00575 2.08282 R19 2.09283 -0.01503 0.00000 -0.01806 -0.01806 2.07477 R20 2.08684 -0.00636 0.00000 -0.01251 -0.01252 2.07432 R21 2.07312 -0.00015 0.00000 0.00296 0.00296 2.07608 A1 2.05825 0.00221 0.00000 0.01882 0.01875 2.07700 A2 2.12565 -0.00118 0.00000 -0.01961 -0.01965 2.10599 A3 2.08260 -0.00012 0.00000 -0.00233 -0.00237 2.08024 A4 2.06199 -0.00079 0.00000 0.01343 0.01342 2.07541 A5 2.12194 0.00137 0.00000 -0.01425 -0.01426 2.10768 A6 2.08729 0.00052 0.00000 -0.00032 -0.00033 2.08697 A7 2.01501 0.00576 0.00000 -0.00281 -0.00346 2.01155 A8 2.10742 0.00354 0.00000 -0.02022 -0.02081 2.08661 A9 2.10045 -0.01104 0.00000 0.00222 0.00161 2.10206 A10 2.08550 0.00447 0.00000 -0.01314 -0.01430 2.07121 A11 2.10067 -0.01991 0.00000 -0.02772 -0.02887 2.07180 A12 1.99059 0.00892 0.00000 0.00355 0.00219 1.99277 A13 2.08973 -0.00143 0.00000 -0.03002 -0.03061 2.05912 A14 2.10105 0.00944 0.00000 0.02862 0.02803 2.12908 A15 1.99589 -0.00056 0.00000 -0.02832 -0.02900 1.96690 A16 2.10659 0.00327 0.00000 0.01073 0.01047 2.11706 A17 2.10908 -0.00040 0.00000 -0.01817 -0.01844 2.09065 A18 2.01634 -0.00069 0.00000 -0.00574 -0.00603 2.01031 D1 0.00345 -0.00336 0.00000 -0.00639 -0.00634 -0.00289 D2 -2.97182 -0.01099 0.00000 0.00143 0.00152 -2.97030 D3 2.94836 0.00197 0.00000 -0.02461 -0.02467 2.92369 D4 -0.02692 -0.00567 0.00000 -0.01679 -0.01681 -0.04373 D5 -2.95515 -0.00400 0.00000 0.01245 0.01253 -2.94261 D6 0.66994 -0.02132 0.00000 0.08993 0.08973 0.75966 D7 -0.01291 0.00165 0.00000 -0.00374 -0.00352 -0.01643 D8 -2.67101 -0.01567 0.00000 0.07374 0.07367 -2.59734 D9 -0.55934 0.01058 0.00000 -0.06124 -0.06115 -0.62049 D10 2.93553 0.00344 0.00000 -0.01618 -0.01621 2.91932 D11 2.75093 0.00296 0.00000 -0.05456 -0.05451 2.69642 D12 -0.03739 -0.00419 0.00000 -0.00950 -0.00957 -0.04695 D13 -0.04233 -0.00333 0.00000 -0.02717 -0.02697 -0.06930 D14 -2.67633 0.00853 0.00000 0.05458 0.05414 -2.62219 D15 2.71663 -0.00743 0.00000 -0.09113 -0.09070 2.62593 D16 0.08263 0.00442 0.00000 -0.00938 -0.00959 0.07304 Item Value Threshold Converged? Maximum Force 0.031649 0.000450 NO RMS Force 0.009586 0.000300 NO Maximum Displacement 0.161458 0.001800 NO RMS Displacement 0.062295 0.001200 NO Predicted change in Energy=-4.491554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867607 0.643840 -0.281697 2 6 0 -0.921184 2.023926 -0.161108 3 1 0 -1.751484 0.106030 -0.659727 4 1 0 -1.846259 2.548257 -0.449295 5 6 0 1.356756 2.220079 -1.615902 6 1 0 2.201315 2.774327 -1.181279 7 1 0 0.723450 2.794945 -2.301933 8 6 0 1.422461 0.831220 -1.711867 9 1 0 2.352846 0.323413 -1.408281 10 1 0 0.879806 0.328900 -2.535703 11 6 0 0.344877 -0.030801 -0.179725 12 1 0 0.371102 -1.093846 -0.469633 13 1 0 1.084452 0.215815 0.593350 14 6 0 0.224352 2.757402 0.115071 15 1 0 1.007626 2.364316 0.776035 16 1 0 0.213286 3.850095 0.001699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386380 0.000000 3 H 1.101538 2.148568 0.000000 4 H 2.147709 1.101699 2.453107 0.000000 5 C 3.035197 2.709965 3.878741 3.424613 0.000000 6 H 3.842720 3.369547 4.797546 4.119438 1.099713 7 H 3.352621 2.807564 4.006545 3.177503 1.096442 8 C 2.706457 3.052880 3.421525 3.902159 1.393721 9 H 3.426833 3.894414 4.177693 4.847894 2.152358 10 H 2.869352 3.428612 3.239235 4.087796 2.156402 11 C 1.391279 2.413537 2.154961 3.394891 2.855339 12 H 2.142258 3.389055 2.445651 4.264037 3.642464 13 H 2.181615 2.803756 3.102384 3.887989 2.995332 14 C 2.411834 1.387990 3.396177 2.156313 2.137129 15 H 2.755963 2.171269 3.843691 3.111259 2.421582 16 H 3.395395 2.156019 4.279700 2.477883 2.565368 6 7 8 9 10 6 H 0.000000 7 H 1.854825 0.000000 8 C 2.159584 2.166336 0.000000 9 H 2.466064 3.092251 1.102564 0.000000 10 H 3.092080 2.482030 1.107025 1.854982 0.000000 11 C 3.509731 3.554142 2.061972 2.380495 2.442573 12 H 4.338073 4.313254 2.520789 2.610937 2.559615 13 H 3.307971 3.894213 2.409771 2.372114 3.137776 14 C 2.364147 2.468282 2.912619 3.574268 3.654291 15 H 2.328965 3.120910 2.951632 3.278130 3.889327 16 H 2.551270 2.584633 3.675871 4.359272 4.391067 11 12 13 14 15 11 C 0.000000 12 H 1.102179 0.000000 13 H 1.097923 1.831396 0.000000 14 C 2.806334 3.898144 2.725470 0.000000 15 H 2.662574 3.730380 2.157622 1.097683 0.000000 16 H 3.887362 4.968864 3.783777 1.098614 1.854215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.136530 0.874601 -0.288137 2 6 0 1.353579 -0.494655 -0.297042 3 1 0 1.618756 1.496824 -1.058645 4 1 0 2.001179 -0.926223 -1.076851 5 6 0 -1.325704 -0.900023 -0.264976 6 1 0 -1.742729 -1.535160 0.530045 7 1 0 -1.136464 -1.407602 -1.218253 8 6 0 -1.539846 0.476662 -0.228382 9 1 0 -2.182052 0.891186 0.566218 10 1 0 -1.584697 1.033381 -1.184184 11 6 0 0.135982 1.429289 0.503622 12 1 0 -0.127843 2.486555 0.338148 13 1 0 -0.030156 1.108499 1.540408 14 6 0 0.613011 -1.336147 0.521473 15 1 0 0.299491 -1.023743 1.525971 16 1 0 0.643204 -2.422081 0.357799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4012031 3.8498256 2.4657908 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1574094306 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112279872202 A.U. after 15 cycles Convg = 0.6917D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002272097 0.003567743 -0.003240568 2 6 -0.002952950 -0.001078519 0.000884058 3 1 -0.000448193 -0.000076303 0.000682210 4 1 -0.000293880 0.000205133 0.000759154 5 6 -0.005072991 0.004523592 0.015707925 6 1 0.001803390 0.000167484 -0.001935328 7 1 -0.001634248 -0.000011730 -0.000100348 8 6 -0.005909395 -0.007766999 0.005501807 9 1 -0.000730469 -0.000151521 0.000596061 10 1 -0.000127223 0.000991576 0.005043090 11 6 0.007691325 -0.005143842 -0.010485343 12 1 0.000465476 -0.000166573 -0.000832784 13 1 0.001573974 0.004631070 -0.000208989 14 6 0.007687799 0.000766470 -0.014633479 15 1 0.000745667 -0.000758725 0.000683094 16 1 -0.000526186 0.000301144 0.001579442 ------------------------------------------------------------------- Cartesian Forces: Max 0.015707925 RMS 0.004552224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016657635 RMS 0.005135724 Search for a saddle point. Step number 17 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.16159 -0.01231 0.00674 0.01954 0.02654 Eigenvalues --- 0.02786 0.03213 0.03971 0.04625 0.04910 Eigenvalues --- 0.05676 0.05793 0.06962 0.08956 0.09919 Eigenvalues --- 0.10039 0.10186 0.10464 0.10836 0.11157 Eigenvalues --- 0.12089 0.12870 0.14805 0.16046 0.20799 Eigenvalues --- 0.23237 0.34332 0.38517 0.40301 0.40584 Eigenvalues --- 0.40761 0.41230 0.41441 0.41695 0.41843 Eigenvalues --- 0.42577 0.48287 0.62268 0.75172 0.76784 Eigenvalues --- 0.97773 1.530331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D6 D9 D8 D11 1 0.63566 -0.32914 0.31752 -0.24158 0.23906 D15 D14 R13 R1 R17 1 0.21712 -0.20343 -0.17436 0.13966 -0.13406 RFO step: Lambda0=1.778729594D-03 Lambda=-1.26287813D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.04054874 RMS(Int)= 0.00112341 Iteration 2 RMS(Cart)= 0.00199075 RMS(Int)= 0.00039571 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00039571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61988 -0.00127 0.00000 0.00274 0.00272 2.62260 R2 2.08161 0.00016 0.00000 -0.00014 -0.00014 2.08146 R3 5.42229 -0.01096 0.00000 -0.15860 -0.15863 5.26366 R4 2.62914 0.00963 0.00000 -0.00809 -0.00811 2.62103 R5 2.08191 0.00015 0.00000 -0.00081 -0.00081 2.08110 R6 5.30553 -0.00583 0.00000 -0.13891 -0.13898 5.16655 R7 2.62292 0.00465 0.00000 0.00122 0.00126 2.62418 R8 2.07816 0.00070 0.00000 0.00142 0.00142 2.07958 R9 2.07198 0.00083 0.00000 -0.00033 -0.00039 2.07158 R10 2.63375 0.00557 0.00000 -0.00402 -0.00399 2.62976 R11 4.03859 -0.00199 0.00000 -0.08724 -0.08713 3.95146 R12 4.57613 -0.00714 0.00000 -0.03402 -0.03428 4.54184 R13 4.66438 0.00361 0.00000 -0.09042 -0.09026 4.57412 R14 2.08354 -0.00038 0.00000 -0.00282 -0.00282 2.08072 R15 2.09197 -0.00571 0.00000 -0.00485 -0.00482 2.08715 R16 4.55381 -0.01666 0.00000 0.00752 0.00765 4.56146 R17 4.61579 0.00966 0.00000 -0.08106 -0.08108 4.53471 R18 2.08282 0.00039 0.00000 0.00008 0.00008 2.08290 R19 2.07477 0.01064 0.00000 -0.01029 -0.01035 2.06442 R20 2.07432 0.00458 0.00000 -0.00324 -0.00311 2.07121 R21 2.07608 0.00014 0.00000 0.00181 0.00181 2.07789 A1 2.07700 0.00041 0.00000 0.00283 0.00287 2.07987 A2 2.10599 -0.00321 0.00000 -0.00271 -0.00277 2.10322 A3 2.08024 0.00242 0.00000 0.00122 0.00122 2.08146 A4 2.07541 0.00152 0.00000 0.00239 0.00236 2.07776 A5 2.10768 -0.00318 0.00000 -0.00526 -0.00530 2.10238 A6 2.08697 0.00111 0.00000 0.00099 0.00100 2.08797 A7 2.01155 -0.00094 0.00000 0.00020 0.00015 2.01171 A8 2.08661 -0.00181 0.00000 -0.00347 -0.00351 2.08310 A9 2.10206 0.00152 0.00000 0.00019 0.00028 2.10233 A10 2.07121 -0.00215 0.00000 0.01609 0.01471 2.08592 A11 2.07180 0.00722 0.00000 0.01518 0.01378 2.08558 A12 1.99277 -0.00327 0.00000 0.01868 0.01713 2.00990 A13 2.05912 0.00296 0.00000 0.00457 0.00386 2.06298 A14 2.12908 -0.01069 0.00000 0.02733 0.02668 2.15577 A15 1.96690 0.00274 0.00000 -0.00022 -0.00100 1.96590 A16 2.11706 -0.00280 0.00000 0.00137 0.00121 2.11827 A17 2.09065 0.00015 0.00000 -0.00491 -0.00498 2.08566 A18 2.01031 0.00024 0.00000 -0.00435 -0.00443 2.00588 D1 -0.00289 0.00134 0.00000 0.01237 0.01230 0.00941 D2 -2.97030 0.00484 0.00000 0.02456 0.02448 -2.94582 D3 2.92369 -0.00044 0.00000 0.01971 0.01958 2.94327 D4 -0.04373 0.00306 0.00000 0.03190 0.03176 -0.01197 D5 -2.94261 0.00120 0.00000 0.00086 0.00104 -2.94158 D6 0.75966 0.01019 0.00000 -0.06234 -0.06255 0.69711 D7 -0.01643 -0.00083 0.00000 0.00840 0.00852 -0.00791 D8 -2.59734 0.00816 0.00000 -0.05480 -0.05507 -2.65241 D9 -0.62049 -0.00717 0.00000 -0.00417 -0.00435 -0.62485 D10 2.91932 -0.00019 0.00000 0.01990 0.01989 2.93921 D11 2.69642 -0.00368 0.00000 0.00796 0.00777 2.70419 D12 -0.04695 0.00330 0.00000 0.03204 0.03202 -0.01494 D13 -0.06930 0.00319 0.00000 0.04835 0.04862 -0.02068 D14 -2.62219 0.00102 0.00000 -0.04798 -0.04827 -2.67046 D15 2.62593 -0.00015 0.00000 0.04056 0.04090 2.66682 D16 0.07304 -0.00233 0.00000 -0.05577 -0.05600 0.01704 Item Value Threshold Converged? Maximum Force 0.016658 0.000450 NO RMS Force 0.005136 0.000300 NO Maximum Displacement 0.116893 0.001800 NO RMS Displacement 0.039496 0.001200 NO Predicted change in Energy=-1.266543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865464 0.641495 -0.301695 2 6 0 -0.905468 2.023246 -0.178389 3 1 0 -1.742994 0.113046 -0.706542 4 1 0 -1.818092 2.560783 -0.479996 5 6 0 1.334508 2.235332 -1.611000 6 1 0 2.181387 2.810679 -1.207517 7 1 0 0.666746 2.791830 -2.278932 8 6 0 1.434586 0.850654 -1.707073 9 1 0 2.365628 0.351284 -1.396998 10 1 0 0.847309 0.314906 -2.473846 11 6 0 0.331766 -0.043841 -0.157835 12 1 0 0.362012 -1.106345 -0.449488 13 1 0 1.084353 0.207681 0.593023 14 6 0 0.250644 2.738428 0.104955 15 1 0 1.022645 2.334745 0.770046 16 1 0 0.246228 3.833995 0.011291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387818 0.000000 3 H 1.101462 2.151571 0.000000 4 H 2.150106 1.101270 2.459345 0.000000 5 C 3.015704 2.667367 3.846188 3.365112 0.000000 6 H 3.848269 3.347810 4.788420 4.072784 1.100467 7 H 3.298647 2.734019 3.931303 3.076357 1.096234 8 C 2.703528 3.031121 3.412058 3.874296 1.391610 9 H 3.424013 3.870469 4.173040 4.819366 2.158388 10 H 2.785407 3.355559 3.142258 4.015441 2.160995 11 C 1.386989 2.409152 2.151818 3.392601 2.883021 12 H 2.140908 3.387379 2.446230 4.266335 3.669014 13 H 2.188721 2.801917 3.113152 3.887499 3.005273 14 C 2.410018 1.388655 3.394960 2.157173 2.091021 15 H 2.753303 2.171216 3.842528 3.111830 2.403440 16 H 3.394977 2.154343 4.279924 2.474641 2.524264 6 7 8 9 10 6 H 0.000000 7 H 1.855376 0.000000 8 C 2.156146 2.164432 0.000000 9 H 2.473555 3.101656 1.101071 0.000000 10 H 3.100361 2.491134 1.104473 1.861778 0.000000 11 C 3.559665 3.557007 2.101540 2.414176 2.399665 12 H 4.384953 4.316885 2.561597 2.652722 2.520614 13 H 3.349780 3.885917 2.413818 2.371175 3.077885 14 C 2.335717 2.420518 2.872082 3.525263 3.588828 15 H 2.340930 3.103524 2.916906 3.230140 3.825354 16 H 2.505496 2.551091 3.642155 4.313283 4.349849 11 12 13 14 15 11 C 0.000000 12 H 1.102221 0.000000 13 H 1.092446 1.826272 0.000000 14 C 2.795829 3.886141 2.708868 0.000000 15 H 2.644986 3.710095 2.135310 1.096035 0.000000 16 H 3.882464 4.963132 3.767097 1.099572 1.851022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.269129 0.654239 -0.301760 2 6 0 1.222277 -0.732749 -0.291255 3 1 0 1.839986 1.166101 -1.092544 4 1 0 1.764897 -1.291989 -1.069464 5 6 0 -1.444106 -0.661881 -0.276221 6 1 0 -1.995075 -1.222053 0.494278 7 1 0 -1.305618 -1.188044 -1.227905 8 6 0 -1.432439 0.728945 -0.230992 9 1 0 -1.989933 1.250558 0.562403 10 1 0 -1.298473 1.302296 -1.165434 11 6 0 0.419380 1.393563 0.507600 12 1 0 0.349680 2.479902 0.334676 13 1 0 0.168925 1.114177 1.533589 14 6 0 0.333337 -1.400747 0.540567 15 1 0 0.090006 -1.019667 1.538996 16 1 0 0.170138 -2.479500 0.403766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3921281 3.9007377 2.4953243 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4394657314 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112073821650 A.U. after 13 cycles Convg = 0.7473D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001852609 0.002782323 -0.000990456 2 6 -0.003323406 -0.000236343 0.000933511 3 1 -0.000647126 0.000068047 0.000928017 4 1 -0.000360123 0.000156555 0.000798386 5 6 -0.001439314 0.002318892 0.012898553 6 1 0.002263715 0.000294513 -0.002582674 7 1 -0.001224180 0.000133118 -0.001610080 8 6 -0.007260452 -0.006893167 0.005357909 9 1 -0.000944131 0.000177815 0.000148199 10 1 0.002036056 0.001557739 0.001619738 11 6 0.005381885 -0.007932111 -0.011076766 12 1 0.000380423 0.000020374 -0.000815963 13 1 0.002429065 0.005558961 0.002616355 14 6 0.003411731 0.002945289 -0.011559979 15 1 0.001733195 -0.001338849 0.001662201 16 1 -0.000584730 0.000386844 0.001673050 ------------------------------------------------------------------- Cartesian Forces: Max 0.012898553 RMS 0.004028354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014301890 RMS 0.004698923 Search for a saddle point. Step number 18 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 Eigenvalues --- -0.13743 0.00660 0.01073 0.01965 0.02673 Eigenvalues --- 0.02781 0.03146 0.03994 0.04690 0.04810 Eigenvalues --- 0.05681 0.05808 0.07044 0.09172 0.09902 Eigenvalues --- 0.10078 0.10239 0.10471 0.11111 0.11177 Eigenvalues --- 0.12235 0.13339 0.14844 0.16531 0.20625 Eigenvalues --- 0.22934 0.34629 0.38444 0.40328 0.40594 Eigenvalues --- 0.40811 0.41236 0.41452 0.41730 0.41880 Eigenvalues --- 0.42587 0.48979 0.62836 0.75190 0.77127 Eigenvalues --- 0.99068 1.567441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D6 D14 D15 1 0.62497 0.31403 -0.30364 -0.27184 0.26742 D11 D8 R1 R16 R10 1 0.24749 -0.22969 0.14584 0.13913 -0.11569 RFO step: Lambda0=1.378118213D-03 Lambda=-2.31340257D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04012653 RMS(Int)= 0.00087930 Iteration 2 RMS(Cart)= 0.00304425 RMS(Int)= 0.00010932 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00010927 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62260 0.00063 0.00000 0.01528 0.01531 2.63791 R2 2.08146 0.00014 0.00000 0.00058 0.00058 2.08204 R3 5.26366 -0.00899 0.00000 -0.05335 -0.05331 5.21035 R4 2.62103 0.00889 0.00000 -0.00444 -0.00442 2.61661 R5 2.08110 0.00016 0.00000 0.00105 0.00105 2.08215 R6 5.16655 -0.00319 0.00000 0.00216 0.00225 5.16879 R7 2.62418 0.00411 0.00000 -0.01137 -0.01141 2.61277 R8 2.07958 0.00095 0.00000 -0.00193 -0.00193 2.07765 R9 2.07158 0.00150 0.00000 0.00577 0.00583 2.07741 R10 2.62976 0.00409 0.00000 -0.01033 -0.01036 2.61940 R11 3.95146 0.00231 0.00000 0.07016 0.07004 4.02150 R12 4.54184 -0.00643 0.00000 -0.04789 -0.04759 4.49425 R13 4.57412 0.00221 0.00000 -0.03996 -0.04015 4.53397 R14 2.08072 -0.00084 0.00000 -0.00063 -0.00063 2.08009 R15 2.08715 -0.00531 0.00000 -0.00295 -0.00297 2.08418 R16 4.56146 -0.01430 0.00000 -0.06002 -0.06017 4.50129 R17 4.53471 0.00990 0.00000 -0.01598 -0.01594 4.51877 R18 2.08290 0.00021 0.00000 -0.00400 -0.00400 2.07890 R19 2.06442 0.01181 0.00000 0.01792 0.01799 2.08241 R20 2.07121 0.00590 0.00000 0.00953 0.00939 2.08060 R21 2.07789 0.00025 0.00000 -0.00190 -0.00190 2.07599 A1 2.07987 -0.00085 0.00000 -0.01389 -0.01408 2.06578 A2 2.10322 -0.00084 0.00000 0.01243 0.01235 2.11558 A3 2.08146 0.00136 0.00000 0.00676 0.00664 2.08810 A4 2.07776 0.00057 0.00000 -0.01179 -0.01180 2.06596 A5 2.10238 -0.00132 0.00000 0.01477 0.01476 2.11714 A6 2.08797 0.00033 0.00000 -0.00106 -0.00111 2.08686 A7 2.01171 -0.00022 0.00000 0.00488 0.00490 2.01661 A8 2.08310 -0.00142 0.00000 0.01080 0.01082 2.09392 A9 2.10233 -0.00004 0.00000 -0.01064 -0.01077 2.09157 A10 2.08592 -0.00239 0.00000 0.00240 0.00239 2.08831 A11 2.08558 0.00608 0.00000 0.00269 0.00270 2.08828 A12 2.00990 -0.00311 0.00000 -0.00247 -0.00248 2.00742 A13 2.06298 0.00324 0.00000 0.02233 0.02218 2.08517 A14 2.15577 -0.01049 0.00000 -0.03181 -0.03201 2.12376 A15 1.96590 0.00323 0.00000 0.02633 0.02617 1.99207 A16 2.11827 -0.00276 0.00000 -0.00079 -0.00074 2.11754 A17 2.08566 0.00009 0.00000 0.00677 0.00673 2.09239 A18 2.00588 0.00027 0.00000 -0.00034 -0.00038 2.00550 D1 0.00941 0.00123 0.00000 -0.00619 -0.00604 0.00338 D2 -2.94582 0.00379 0.00000 -0.01776 -0.01756 -2.96338 D3 2.94327 -0.00036 0.00000 0.02373 0.02378 2.96705 D4 -0.01197 0.00220 0.00000 0.01216 0.01226 0.00030 D5 -2.94158 0.00110 0.00000 -0.01916 -0.01926 -2.96084 D6 0.69711 0.00950 0.00000 -0.06699 -0.06703 0.63009 D7 -0.00791 -0.00075 0.00000 0.00835 0.00851 0.00059 D8 -2.65241 0.00765 0.00000 -0.03947 -0.03926 -2.69166 D9 -0.62485 -0.00612 0.00000 0.02721 0.02747 -0.59738 D10 2.93921 0.00039 0.00000 0.01179 0.01181 2.95102 D11 2.70419 -0.00358 0.00000 0.01670 0.01692 2.72111 D12 -0.01494 0.00294 0.00000 0.00129 0.00126 -0.01368 D13 -0.02068 0.00314 0.00000 0.00408 0.00412 -0.01656 D14 -2.67046 0.00269 0.00000 -0.00112 -0.00115 -2.67161 D15 2.66682 -0.00108 0.00000 0.01793 0.01790 2.68472 D16 0.01704 -0.00154 0.00000 0.01272 0.01263 0.02967 Item Value Threshold Converged? Maximum Force 0.014302 0.000450 NO RMS Force 0.004699 0.000300 NO Maximum Displacement 0.109300 0.001800 NO RMS Displacement 0.038768 0.001200 NO Predicted change in Energy=-4.820869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860516 0.634836 -0.309512 2 6 0 -0.913557 2.023364 -0.176218 3 1 0 -1.748752 0.112152 -0.699036 4 1 0 -1.842671 2.541723 -0.462709 5 6 0 1.376175 2.222990 -1.599688 6 1 0 2.239226 2.779006 -1.206287 7 1 0 0.697600 2.796831 -2.246794 8 6 0 1.435217 0.842837 -1.713876 9 1 0 2.354389 0.311242 -1.423784 10 1 0 0.820723 0.331451 -2.473657 11 6 0 0.331416 -0.054879 -0.165130 12 1 0 0.378204 -1.118549 -0.441983 13 1 0 1.093432 0.253705 0.568651 14 6 0 0.221065 2.761948 0.104421 15 1 0 1.020010 2.361751 0.747649 16 1 0 0.193833 3.857510 0.027959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395920 0.000000 3 H 1.101767 2.150261 0.000000 4 H 2.150422 1.101828 2.442844 0.000000 5 C 3.031432 2.703515 3.877110 3.428598 0.000000 6 H 3.874284 3.401776 4.824250 4.155851 1.099443 7 H 3.294694 2.735208 3.948125 3.114645 1.099320 8 C 2.699239 3.045451 3.420739 3.898228 1.386126 9 H 3.417884 3.894516 4.171410 4.849126 2.154675 10 H 2.757197 3.338940 3.130427 4.002859 2.156448 11 C 1.384650 2.422638 2.154078 3.399639 2.887589 12 H 2.150892 3.407477 2.470757 4.281391 3.674522 13 H 2.175855 2.777504 3.115297 3.862567 2.942740 14 C 2.421934 1.382617 3.398108 2.151543 2.128085 15 H 2.763368 2.169497 3.849628 3.113246 2.378256 16 H 3.407517 2.152229 4.281339 2.473742 2.592070 6 7 8 9 10 6 H 0.000000 7 H 1.859996 0.000000 8 C 2.157041 2.155498 0.000000 9 H 2.480006 3.098459 1.100738 0.000000 10 H 3.099823 2.478855 1.102899 1.858702 0.000000 11 C 3.571366 3.549601 2.103066 2.410534 2.391228 12 H 4.386172 4.323142 2.565545 2.629361 2.534960 13 H 3.292475 3.814564 2.381978 2.358626 3.055495 14 C 2.406496 2.399274 2.909184 3.590605 3.593521 15 H 2.340610 3.043014 2.922088 3.271127 3.812958 16 H 2.621101 2.559946 3.696387 4.399043 4.368543 11 12 13 14 15 11 C 0.000000 12 H 1.100105 0.000000 13 H 1.101965 1.848246 0.000000 14 C 2.831846 3.921926 2.695888 0.000000 15 H 2.673467 3.733581 2.116905 1.101006 0.000000 16 H 3.919567 5.001600 3.753537 1.098565 1.854136 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.178628 0.806075 -0.290602 2 6 0 1.311427 -0.583511 -0.287881 3 1 0 1.708686 1.380959 -1.066770 4 1 0 1.943661 -1.050548 -1.060009 5 6 0 -1.381888 -0.816378 -0.259276 6 1 0 -1.888286 -1.423664 0.504622 7 1 0 -1.154817 -1.333756 -1.202283 8 6 0 -1.509297 0.563787 -0.243197 9 1 0 -2.131376 1.044294 0.527358 10 1 0 -1.409642 1.131893 -1.183256 11 6 0 0.246518 1.439408 0.513959 12 1 0 0.045053 2.511073 0.368435 13 1 0 0.006400 1.068787 1.523567 14 6 0 0.517771 -1.379414 0.517275 15 1 0 0.189396 -1.040161 1.511906 16 1 0 0.511974 -2.468681 0.374763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3638743 3.8710401 2.4595928 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1846343308 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111763210281 A.U. after 13 cycles Convg = 0.8570D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302087 0.001271184 0.000696724 2 6 -0.000779148 -0.001234234 0.000192055 3 1 0.000114599 -0.000212368 0.000072836 4 1 -0.000099667 0.000118049 0.000050708 5 6 -0.001967592 -0.000063566 0.002385132 6 1 -0.000107373 0.000185857 0.000297778 7 1 0.000477038 0.000265039 -0.000468234 8 6 -0.001721149 -0.001041718 -0.000192373 9 1 -0.000880348 -0.000214789 0.000971493 10 1 0.000970366 0.000811630 0.001246126 11 6 0.001727309 -0.000382422 -0.001357971 12 1 0.000215716 0.000362822 -0.000352925 13 1 -0.000744648 0.001081828 -0.001107363 14 6 0.002550810 -0.001154707 -0.002233979 15 1 -0.000361031 0.000151739 -0.000138925 16 1 0.000303032 0.000055656 -0.000061084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550810 RMS 0.000968228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005747499 RMS 0.001936570 Search for a saddle point. Step number 19 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 Eigenvalues --- -0.12527 -0.00276 0.00623 0.01600 0.02663 Eigenvalues --- 0.02779 0.02905 0.03560 0.04578 0.04707 Eigenvalues --- 0.05169 0.05919 0.06910 0.09313 0.10020 Eigenvalues --- 0.10089 0.10306 0.10599 0.11083 0.11224 Eigenvalues --- 0.12570 0.13980 0.14868 0.16513 0.20871 Eigenvalues --- 0.24060 0.34994 0.38776 0.40389 0.40609 Eigenvalues --- 0.40854 0.41242 0.41490 0.41770 0.42021 Eigenvalues --- 0.42678 0.49365 0.63637 0.75222 0.77604 Eigenvalues --- 1.00116 1.633061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D9 D14 D15 D11 1 0.66509 0.30547 -0.27567 0.26198 0.24041 R16 D6 R3 D8 R1 1 0.22369 -0.20863 0.16416 -0.16413 0.15544 RFO step: Lambda0=2.597157319D-04 Lambda=-3.01613500D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.03802907 RMS(Int)= 0.00135886 Iteration 2 RMS(Cart)= 0.00338566 RMS(Int)= 0.00059791 Iteration 3 RMS(Cart)= 0.00000863 RMS(Int)= 0.00059789 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63791 -0.00199 0.00000 -0.00051 -0.00047 2.63744 R2 2.08204 -0.00002 0.00000 0.00085 0.00085 2.08289 R3 5.21035 -0.00324 0.00000 -0.16513 -0.16507 5.04527 R4 2.61661 0.00075 0.00000 -0.01315 -0.01312 2.60349 R5 2.08215 0.00013 0.00000 0.00003 0.00003 2.08218 R6 5.16879 -0.00154 0.00000 -0.06347 -0.06332 5.10547 R7 2.61277 0.00089 0.00000 -0.00622 -0.00630 2.60647 R8 2.07765 0.00012 0.00000 0.00175 0.00175 2.07939 R9 2.07741 -0.00099 0.00000 -0.00673 -0.00662 2.07079 R10 2.61940 0.00031 0.00000 -0.01192 -0.01197 2.60743 R11 4.02150 -0.00175 0.00000 -0.04276 -0.04297 3.97853 R12 4.49425 -0.00181 0.00000 -0.04662 -0.04611 4.44814 R13 4.53397 0.00318 0.00000 -0.08353 -0.08385 4.45012 R14 2.08009 -0.00038 0.00000 -0.00228 -0.00228 2.07781 R15 2.08418 -0.00345 0.00000 -0.01268 -0.01273 2.07145 R16 4.50129 -0.00575 0.00000 -0.06459 -0.06486 4.43642 R17 4.51877 0.00524 0.00000 -0.04889 -0.04882 4.46995 R18 2.07890 -0.00025 0.00000 -0.00488 -0.00488 2.07402 R19 2.08241 0.00175 0.00000 -0.00123 -0.00112 2.08130 R20 2.08060 0.00041 0.00000 -0.00577 -0.00600 2.07460 R21 2.07599 0.00005 0.00000 0.00274 0.00274 2.07873 A1 2.06578 0.00096 0.00000 0.00095 0.00083 2.06661 A2 2.11558 -0.00216 0.00000 0.00300 0.00304 2.11862 A3 2.08810 0.00098 0.00000 -0.00106 -0.00112 2.08698 A4 2.06596 0.00116 0.00000 0.00195 0.00197 2.06793 A5 2.11714 -0.00245 0.00000 -0.00558 -0.00556 2.11157 A6 2.08686 0.00105 0.00000 0.00281 0.00275 2.08961 A7 2.01661 -0.00101 0.00000 -0.00589 -0.00606 2.01055 A8 2.09392 -0.00055 0.00000 0.00714 0.00699 2.10091 A9 2.09157 0.00204 0.00000 0.01256 0.01215 2.10372 A10 2.08831 -0.00055 0.00000 0.01341 0.01167 2.09998 A11 2.08828 0.00325 0.00000 0.02033 0.01863 2.10691 A12 2.00742 -0.00137 0.00000 0.01143 0.00957 2.01699 A13 2.08517 0.00100 0.00000 0.02209 0.02048 2.10564 A14 2.12376 -0.00324 0.00000 -0.00286 -0.00453 2.11922 A15 1.99207 0.00086 0.00000 0.02122 0.01951 2.01158 A16 2.11754 -0.00076 0.00000 0.01636 0.01651 2.13404 A17 2.09239 0.00044 0.00000 0.00127 0.00125 2.09364 A18 2.00550 -0.00014 0.00000 -0.01615 -0.01616 1.98934 D1 0.00338 0.00056 0.00000 -0.00483 -0.00468 -0.00131 D2 -2.96338 0.00205 0.00000 0.00025 0.00042 -2.96296 D3 2.96705 -0.00073 0.00000 0.01357 0.01385 2.98090 D4 0.00030 0.00076 0.00000 0.01866 0.01895 0.01924 D5 -2.96084 0.00094 0.00000 -0.00587 -0.00569 -2.96653 D6 0.63009 0.00426 0.00000 -0.11594 -0.11600 0.51408 D7 0.00059 -0.00038 0.00000 0.01297 0.01325 0.01385 D8 -2.69166 0.00294 0.00000 -0.09710 -0.09706 -2.78872 D9 -0.59738 -0.00225 0.00000 0.01647 0.01687 -0.58051 D10 2.95102 -0.00090 0.00000 0.01594 0.01593 2.96695 D11 2.72111 -0.00074 0.00000 0.02171 0.02212 2.74323 D12 -0.01368 0.00060 0.00000 0.02118 0.02118 0.00751 D13 -0.01656 0.00089 0.00000 0.02620 0.02651 0.00995 D14 -2.67161 -0.00178 0.00000 -0.08050 -0.08086 -2.75247 D15 2.68472 0.00188 0.00000 0.06023 0.06049 2.74521 D16 0.02967 -0.00079 0.00000 -0.04646 -0.04688 -0.01720 Item Value Threshold Converged? Maximum Force 0.005747 0.000450 NO RMS Force 0.001937 0.000300 NO Maximum Displacement 0.108815 0.001800 NO RMS Displacement 0.037493 0.001200 NO Predicted change in Energy=-3.864140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852518 0.624120 -0.323805 2 6 0 -0.904326 2.012995 -0.196346 3 1 0 -1.737264 0.100661 -0.721423 4 1 0 -1.826634 2.534408 -0.498892 5 6 0 1.379059 2.235270 -1.596459 6 1 0 2.242535 2.783486 -1.190654 7 1 0 0.696489 2.830603 -2.213297 8 6 0 1.421616 0.862006 -1.723593 9 1 0 2.315624 0.303113 -1.411576 10 1 0 0.763141 0.344495 -2.430821 11 6 0 0.324098 -0.069577 -0.143711 12 1 0 0.391724 -1.133558 -0.404340 13 1 0 1.109997 0.299041 0.534159 14 6 0 0.230011 2.742263 0.093252 15 1 0 1.033600 2.348436 0.729156 16 1 0 0.208645 3.840157 0.028354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395673 0.000000 3 H 1.102218 2.150933 0.000000 4 H 2.151454 1.101843 2.445532 0.000000 5 C 3.032391 2.687670 3.877333 3.401559 0.000000 6 H 3.872163 3.388958 4.822502 4.135058 1.100367 7 H 3.292138 2.701699 3.949864 3.064810 1.095815 8 C 2.680986 3.011189 3.400369 3.853303 1.379794 9 H 3.365029 3.842988 4.116212 4.792700 2.155126 10 H 2.669843 3.249186 3.038671 3.903204 2.156513 11 C 1.377706 2.418449 2.147544 3.395958 2.921599 12 H 2.155007 3.409369 2.481215 4.287659 3.707422 13 H 2.166389 2.743860 3.118130 3.832474 2.891524 14 C 2.415023 1.379282 3.392923 2.150262 2.105345 15 H 2.763953 2.173622 3.851540 3.118273 2.353855 16 H 3.404846 2.151212 4.281653 2.474940 2.566232 6 7 8 9 10 6 H 0.000000 7 H 1.854259 0.000000 8 C 2.156390 2.154297 0.000000 9 H 2.491265 3.106857 1.099530 0.000000 10 H 3.110514 2.496496 1.096165 1.857627 0.000000 11 C 3.593948 3.582304 2.137386 2.390096 2.365393 12 H 4.403070 4.368040 2.604492 2.603832 2.535589 13 H 3.229565 3.758764 2.347654 2.288982 2.985545 14 C 2.387545 2.354904 2.873364 3.544538 3.521997 15 H 2.310079 3.000693 2.894134 3.226402 3.751584 16 H 2.596005 2.506429 3.661967 4.361587 4.309833 11 12 13 14 15 11 C 0.000000 12 H 1.097523 0.000000 13 H 1.101374 1.857158 0.000000 14 C 2.823375 3.910976 2.634029 0.000000 15 H 2.666848 3.717674 2.060068 1.097829 0.000000 16 H 3.915220 4.995856 3.688871 1.100018 1.843069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.341020 -0.475094 -0.295683 2 6 0 -1.097424 0.899145 -0.290046 3 1 0 -1.998892 -0.887830 -1.077820 4 1 0 -1.570457 1.519860 -1.067870 5 6 0 1.550210 0.438385 -0.253960 6 1 0 2.192673 0.880459 0.522326 7 1 0 1.453104 1.029556 -1.171511 8 6 0 1.302784 -0.918997 -0.265123 9 1 0 1.738237 -1.568963 0.507465 10 1 0 0.990192 -1.423601 -1.186664 11 6 0 -0.639966 -1.331465 0.524820 12 1 0 -0.720624 -2.418684 0.398306 13 1 0 -0.245227 -0.999640 1.498010 14 6 0 -0.127179 1.444952 0.524286 15 1 0 0.110734 1.029392 1.512181 16 1 0 0.165823 2.497899 0.399815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3726320 3.9067984 2.4841216 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5225219937 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112190121409 A.U. after 17 cycles Convg = 0.6083D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001622458 -0.007826534 0.001943695 2 6 0.000110031 0.005641807 0.001213959 3 1 -0.000104076 0.000048833 0.000045903 4 1 0.000015600 0.000037794 0.000092223 5 6 0.003154424 -0.003750575 -0.001964964 6 1 0.000409863 -0.000481030 -0.000305570 7 1 -0.000640183 0.001040656 -0.003505986 8 6 0.003865995 0.003310328 -0.002192854 9 1 0.000655312 0.000167843 -0.000680142 10 1 0.000059421 -0.000100848 -0.003322343 11 6 -0.001207359 0.000947420 0.002302692 12 1 -0.000107629 -0.000254456 0.000126978 13 1 -0.000996403 -0.001823026 0.001302076 14 6 -0.003900102 0.004678997 0.003701248 15 1 0.000685215 -0.001557868 0.001523637 16 1 -0.000377651 -0.000079343 -0.000280554 ------------------------------------------------------------------- Cartesian Forces: Max 0.007826534 RMS 0.002308756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008771478 RMS 0.002632379 Search for a saddle point. Step number 20 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 18 19 20 Eigenvalues --- -0.15360 0.00790 0.00843 0.01345 0.02694 Eigenvalues --- 0.02789 0.03194 0.03467 0.04523 0.04651 Eigenvalues --- 0.05093 0.05940 0.06866 0.09299 0.10073 Eigenvalues --- 0.10092 0.10303 0.10718 0.11054 0.11250 Eigenvalues --- 0.12830 0.14113 0.14874 0.16573 0.21160 Eigenvalues --- 0.25777 0.35468 0.38903 0.40382 0.40654 Eigenvalues --- 0.40871 0.41247 0.41523 0.41809 0.42087 Eigenvalues --- 0.42678 0.49667 0.63793 0.75220 0.77783 Eigenvalues --- 1.00984 1.663801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D14 D6 D15 D8 1 0.58956 -0.36837 -0.33752 0.26638 -0.25981 D9 D11 R1 R10 R16 1 0.25410 0.20237 0.18293 -0.13217 0.12795 RFO step: Lambda0=4.538602814D-04 Lambda=-1.41646354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03129145 RMS(Int)= 0.00055332 Iteration 2 RMS(Cart)= 0.00067576 RMS(Int)= 0.00018438 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00018438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63744 0.00877 0.00000 0.01075 0.01077 2.64821 R2 2.08289 0.00004 0.00000 -0.00081 -0.00081 2.08208 R3 5.04527 0.00612 0.00000 0.12699 0.12702 5.17229 R4 2.60349 -0.00157 0.00000 0.00651 0.00652 2.61000 R5 2.08218 -0.00002 0.00000 -0.00027 -0.00027 2.08191 R6 5.10547 0.00344 0.00000 0.12222 0.12229 5.22776 R7 2.60647 0.00003 0.00000 0.00380 0.00376 2.61022 R8 2.07939 -0.00003 0.00000 -0.00017 -0.00017 2.07922 R9 2.07079 0.00344 0.00000 0.00517 0.00522 2.07601 R10 2.60743 -0.00321 0.00000 0.00426 0.00424 2.61167 R11 3.97853 0.00349 0.00000 0.02611 0.02602 4.00454 R12 4.44814 0.00234 0.00000 0.03496 0.03519 4.48333 R13 4.45012 -0.00277 0.00000 0.07430 0.07416 4.52428 R14 2.07781 0.00025 0.00000 0.00087 0.00087 2.07868 R15 2.07145 0.00292 0.00000 0.00784 0.00782 2.07927 R16 4.43642 0.00684 0.00000 0.03144 0.03133 4.46775 R17 4.46995 -0.00456 0.00000 0.06228 0.06230 4.53225 R18 2.07402 0.00021 0.00000 0.00193 0.00193 2.07595 R19 2.08130 -0.00337 0.00000 -0.00030 -0.00024 2.08105 R20 2.07460 0.00089 0.00000 0.00580 0.00569 2.08029 R21 2.07873 -0.00006 0.00000 -0.00068 -0.00068 2.07805 A1 2.06661 -0.00087 0.00000 0.00139 0.00133 2.06794 A2 2.11862 0.00219 0.00000 -0.00312 -0.00312 2.11550 A3 2.08698 -0.00115 0.00000 -0.00033 -0.00037 2.08661 A4 2.06793 -0.00161 0.00000 -0.00123 -0.00122 2.06671 A5 2.11157 0.00361 0.00000 0.00235 0.00236 2.11393 A6 2.08961 -0.00169 0.00000 -0.00082 -0.00084 2.08877 A7 2.01055 0.00176 0.00000 0.00127 0.00097 2.01152 A8 2.10091 0.00042 0.00000 -0.00926 -0.00953 2.09138 A9 2.10372 -0.00297 0.00000 -0.00727 -0.00766 2.09606 A10 2.09998 0.00151 0.00000 -0.00430 -0.00471 2.09527 A11 2.10691 -0.00435 0.00000 -0.01024 -0.01063 2.09628 A12 2.01699 0.00216 0.00000 -0.00227 -0.00271 2.01428 A13 2.10564 -0.00063 0.00000 -0.00791 -0.00838 2.09726 A14 2.11922 0.00215 0.00000 -0.00222 -0.00272 2.11650 A15 2.01158 -0.00053 0.00000 -0.00637 -0.00688 2.00470 A16 2.13404 -0.00071 0.00000 -0.01161 -0.01161 2.12243 A17 2.09364 0.00005 0.00000 -0.00268 -0.00276 2.09089 A18 1.98934 0.00104 0.00000 0.00714 0.00705 1.99639 D1 -0.00131 -0.00053 0.00000 -0.00262 -0.00255 -0.00386 D2 -2.96296 -0.00227 0.00000 -0.00439 -0.00431 -2.96727 D3 2.98090 0.00053 0.00000 -0.01751 -0.01740 2.96350 D4 0.01924 -0.00121 0.00000 -0.01928 -0.01916 0.00009 D5 -2.96653 -0.00067 0.00000 0.01077 0.01082 -2.95571 D6 0.51408 -0.00405 0.00000 0.06995 0.06993 0.58402 D7 0.01385 0.00044 0.00000 -0.00415 -0.00404 0.00981 D8 -2.78872 -0.00295 0.00000 0.05504 0.05508 -2.73365 D9 -0.58051 0.00225 0.00000 -0.03139 -0.03119 -0.61171 D10 2.96695 0.00090 0.00000 -0.01206 -0.01207 2.95488 D11 2.74323 0.00047 0.00000 -0.03314 -0.03294 2.71028 D12 0.00751 -0.00088 0.00000 -0.01381 -0.01382 -0.00631 D13 0.00995 -0.00020 0.00000 -0.02029 -0.02025 -0.01030 D14 -2.75247 0.00147 0.00000 0.03185 0.03170 -2.72077 D15 2.74521 -0.00206 0.00000 -0.06357 -0.06346 2.68175 D16 -0.01720 -0.00039 0.00000 -0.01143 -0.01152 -0.02872 Item Value Threshold Converged? Maximum Force 0.008771 0.000450 NO RMS Force 0.002632 0.000300 NO Maximum Displacement 0.085674 0.001800 NO RMS Displacement 0.031410 0.001200 NO Predicted change in Energy=-5.225430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858998 0.623116 -0.304122 2 6 0 -0.917146 2.017792 -0.180280 3 1 0 -1.746099 0.091940 -0.684701 4 1 0 -1.847047 2.531650 -0.471781 5 6 0 1.387267 2.224763 -1.590922 6 1 0 2.254463 2.755351 -1.170145 7 1 0 0.739814 2.827649 -2.242232 8 6 0 1.423865 0.850297 -1.730667 9 1 0 2.321641 0.289854 -1.430859 10 1 0 0.784585 0.354084 -2.476158 11 6 0 0.332763 -0.059333 -0.157302 12 1 0 0.397064 -1.122259 -0.427219 13 1 0 1.107675 0.287993 0.543851 14 6 0 0.216519 2.758088 0.092989 15 1 0 1.013490 2.372576 0.747260 16 1 0 0.185940 3.854354 0.012293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401371 0.000000 3 H 1.101788 2.156505 0.000000 4 H 2.155656 1.101698 2.451064 0.000000 5 C 3.044148 2.709809 3.897199 3.436197 0.000000 6 H 3.871701 3.403371 4.830519 4.166551 1.100275 7 H 3.342520 2.766411 4.011206 3.148645 1.098578 8 C 2.701501 3.040900 3.423130 3.887236 1.382036 9 H 3.390732 3.878074 4.140341 4.829435 2.154657 10 H 2.737057 3.306791 3.111655 3.960405 2.155530 11 C 1.381154 2.424304 2.150046 3.400539 2.895573 12 H 2.153875 3.412924 2.476635 4.288248 3.679302 13 H 2.167756 2.759795 3.113165 3.846542 2.895946 14 C 2.423333 1.381271 3.400738 2.151406 2.119113 15 H 2.769878 2.171072 3.855793 3.113525 2.372478 16 H 3.410706 2.151010 4.286530 2.473239 2.582450 6 7 8 9 10 6 H 0.000000 7 H 1.857084 0.000000 8 C 2.152512 2.153960 0.000000 9 H 2.480153 3.098533 1.099992 0.000000 10 H 3.103594 2.485005 1.100301 1.859924 0.000000 11 C 3.555452 3.584312 2.119766 2.387365 2.398363 12 H 4.363225 4.360450 2.577649 2.589469 2.554977 13 H 3.215706 3.787801 2.364232 2.318015 3.037961 14 C 2.397651 2.394146 2.902252 3.584108 3.564049 15 H 2.315810 3.036289 2.936981 3.285299 3.810134 16 H 2.623882 2.538461 3.687102 4.398814 4.336202 11 12 13 14 15 11 C 0.000000 12 H 1.098545 0.000000 13 H 1.101245 1.853849 0.000000 14 C 2.830905 3.919223 2.664359 0.000000 15 H 2.682500 3.738081 2.096600 1.100842 0.000000 16 H 3.920111 5.000442 3.721704 1.099657 1.849509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.244083 -0.713967 -0.284764 2 6 0 -1.259269 0.687306 -0.291378 3 1 0 -1.824411 -1.249383 -1.053194 4 1 0 -1.848338 1.201523 -1.067470 5 6 0 1.450074 0.702597 -0.243454 6 1 0 1.992072 1.241499 0.548018 7 1 0 1.297838 1.265907 -1.174249 8 6 0 1.457107 -0.679284 -0.262979 9 1 0 2.011357 -1.238213 0.505388 10 1 0 1.283338 -1.218853 -1.206024 11 6 0 -0.369299 -1.416399 0.520798 12 1 0 -0.246829 -2.500137 0.389222 13 1 0 -0.068363 -1.032975 1.508301 14 6 0 -0.399011 1.414322 0.508193 15 1 0 -0.106991 1.063269 1.509861 16 1 0 -0.302794 2.499916 0.361649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3660680 3.8682916 2.4575075 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2135044790 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111708869597 A.U. after 15 cycles Convg = 0.3414D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177057 0.002660223 0.000858589 2 6 0.000787149 -0.003690797 -0.000225856 3 1 -0.000096875 0.000367315 0.000031997 4 1 0.000028964 -0.000206769 -0.000051051 5 6 0.001284003 -0.000248542 -0.000762311 6 1 -0.000109780 0.000171769 0.000164499 7 1 -0.000592644 0.000356637 -0.000349196 8 6 -0.000086940 0.000036355 -0.000687840 9 1 0.000041660 -0.000118398 -0.000026917 10 1 0.000706157 0.000324638 -0.000117763 11 6 -0.000444780 0.000869102 0.000628653 12 1 -0.000106617 -0.000102493 0.000076402 13 1 -0.000361581 -0.000414464 0.000127839 14 6 -0.000964647 0.000874890 0.001228444 15 1 -0.000095172 -0.000608965 -0.000516634 16 1 0.000188160 -0.000270501 -0.000378855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690797 RMS 0.000819111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003414716 RMS 0.000912226 Search for a saddle point. Step number 21 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 Eigenvalues --- -0.16376 0.00821 0.00971 0.01525 0.02653 Eigenvalues --- 0.02800 0.03156 0.03462 0.04421 0.04615 Eigenvalues --- 0.05054 0.05927 0.06793 0.09306 0.10064 Eigenvalues --- 0.10084 0.10310 0.10724 0.11019 0.11234 Eigenvalues --- 0.12796 0.14172 0.14863 0.16413 0.21128 Eigenvalues --- 0.26288 0.35825 0.38895 0.40380 0.40679 Eigenvalues --- 0.40897 0.41244 0.41550 0.41810 0.42144 Eigenvalues --- 0.42669 0.49892 0.64228 0.75226 0.78035 Eigenvalues --- 1.01751 1.683581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D14 D6 D8 D15 1 0.57966 -0.38161 -0.33894 -0.27002 0.25329 D9 D11 R1 R16 R10 1 0.24091 0.19045 0.18191 0.13658 -0.13050 RFO step: Lambda0=9.711267042D-06 Lambda=-1.11229367D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01060123 RMS(Int)= 0.00006336 Iteration 2 RMS(Cart)= 0.00015722 RMS(Int)= 0.00001267 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64821 -0.00341 0.00000 -0.01204 -0.01204 2.63617 R2 2.08208 -0.00011 0.00000 0.00004 0.00004 2.08212 R3 5.17229 0.00167 0.00000 0.03994 0.03994 5.21223 R4 2.61000 -0.00106 0.00000 0.00173 0.00173 2.61173 R5 2.08191 -0.00011 0.00000 0.00055 0.00055 2.08246 R6 5.22776 0.00131 0.00000 0.01492 0.01492 5.24268 R7 2.61022 -0.00083 0.00000 0.00093 0.00093 2.61116 R8 2.07922 0.00006 0.00000 0.00018 0.00018 2.07940 R9 2.07601 0.00080 0.00000 0.00058 0.00058 2.07659 R10 2.61167 -0.00030 0.00000 0.00209 0.00209 2.61376 R11 4.00454 -0.00070 0.00000 0.00975 0.00974 4.01429 R12 4.48333 0.00061 0.00000 0.00252 0.00253 4.48587 R13 4.52428 -0.00081 0.00000 0.01561 0.01561 4.53989 R14 2.07868 0.00009 0.00000 0.00058 0.00058 2.07926 R15 2.07927 0.00008 0.00000 -0.00015 -0.00015 2.07912 R16 4.46775 0.00225 0.00000 0.01030 0.01029 4.47804 R17 4.53225 -0.00201 0.00000 0.00714 0.00714 4.53939 R18 2.07595 0.00007 0.00000 0.00095 0.00095 2.07689 R19 2.08105 -0.00130 0.00000 -0.00104 -0.00104 2.08002 R20 2.08029 -0.00044 0.00000 -0.00057 -0.00058 2.07971 R21 2.07805 -0.00025 0.00000 -0.00112 -0.00112 2.07693 A1 2.06794 -0.00029 0.00000 -0.00174 -0.00174 2.06620 A2 2.11550 0.00009 0.00000 -0.00044 -0.00044 2.11506 A3 2.08661 0.00026 0.00000 0.00225 0.00225 2.08886 A4 2.06671 -0.00038 0.00000 -0.00134 -0.00134 2.06537 A5 2.11393 0.00048 0.00000 0.00324 0.00324 2.11717 A6 2.08877 0.00000 0.00000 -0.00175 -0.00175 2.08702 A7 2.01152 0.00029 0.00000 -0.00186 -0.00186 2.00966 A8 2.09138 0.00065 0.00000 0.00177 0.00176 2.09315 A9 2.09606 -0.00067 0.00000 0.00264 0.00263 2.09869 A10 2.09527 0.00063 0.00000 0.00022 0.00020 2.09547 A11 2.09628 -0.00146 0.00000 -0.00246 -0.00248 2.09380 A12 2.01428 0.00049 0.00000 -0.00233 -0.00235 2.01193 A13 2.09726 -0.00025 0.00000 -0.00380 -0.00385 2.09342 A14 2.11650 0.00077 0.00000 0.00038 0.00033 2.11683 A15 2.00470 -0.00008 0.00000 -0.00250 -0.00255 2.00215 A16 2.12243 -0.00046 0.00000 -0.00338 -0.00338 2.11905 A17 2.09089 0.00050 0.00000 0.00250 0.00249 2.09338 A18 1.99639 0.00039 0.00000 0.00381 0.00380 2.00020 D1 -0.00386 -0.00023 0.00000 0.00276 0.00276 -0.00109 D2 -2.96727 -0.00089 0.00000 0.00200 0.00200 -2.96527 D3 2.96350 0.00016 0.00000 0.00349 0.00349 2.96699 D4 0.00009 -0.00049 0.00000 0.00273 0.00273 0.00282 D5 -2.95571 -0.00027 0.00000 -0.00017 -0.00016 -2.95588 D6 0.58402 -0.00154 0.00000 0.01785 0.01784 0.60186 D7 0.00981 0.00008 0.00000 0.00017 0.00018 0.00999 D8 -2.73365 -0.00119 0.00000 0.01819 0.01819 -2.71546 D9 -0.61171 0.00127 0.00000 -0.00145 -0.00144 -0.61315 D10 2.95488 -0.00001 0.00000 -0.01045 -0.01045 2.94442 D11 2.71028 0.00064 0.00000 -0.00227 -0.00226 2.70802 D12 -0.00631 -0.00064 0.00000 -0.01127 -0.01127 -0.01759 D13 -0.01030 -0.00049 0.00000 -0.00210 -0.00210 -0.01240 D14 -2.72077 0.00028 0.00000 0.01055 0.01054 -2.71023 D15 2.68175 0.00027 0.00000 0.00387 0.00388 2.68563 D16 -0.02872 0.00104 0.00000 0.01653 0.01652 -0.01220 Item Value Threshold Converged? Maximum Force 0.003415 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.037662 0.001800 NO RMS Displacement 0.010663 0.001200 NO Predicted change in Energy=-5.094100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861406 0.627800 -0.302267 2 6 0 -0.917648 2.015736 -0.173840 3 1 0 -1.751627 0.100293 -0.680722 4 1 0 -1.850274 2.529884 -0.457111 5 6 0 1.385986 2.223869 -1.596216 6 1 0 2.247004 2.762684 -1.172964 7 1 0 0.736321 2.822117 -2.250113 8 6 0 1.430146 0.847754 -1.728267 9 1 0 2.329564 0.293186 -1.421417 10 1 0 0.804515 0.347717 -2.482609 11 6 0 0.331435 -0.056072 -0.162385 12 1 0 0.390161 -1.118550 -0.437325 13 1 0 1.102211 0.278602 0.548551 14 6 0 0.216214 2.758465 0.094452 15 1 0 1.015573 2.370659 0.743924 16 1 0 0.187619 3.853774 0.008315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394999 0.000000 3 H 1.101810 2.149738 0.000000 4 H 2.149362 1.101989 2.441852 0.000000 5 C 3.045079 2.715364 3.897733 3.444500 0.000000 6 H 3.870148 3.401647 4.829045 4.165852 1.100371 7 H 3.340937 2.774306 4.007643 3.160811 1.098883 8 C 2.707963 3.048371 3.432161 3.899558 1.383141 9 H 3.398052 3.881755 4.152344 4.837742 2.156022 10 H 2.758193 3.328445 3.137176 3.989034 2.154936 11 C 1.382070 2.419242 2.152271 3.396157 2.892418 12 H 2.152766 3.406397 2.476303 4.281473 3.675114 13 H 2.168323 2.760311 3.112443 3.846660 2.909401 14 C 2.420410 1.381764 3.396936 2.151010 2.124269 15 H 2.766789 2.169241 3.852477 3.111417 2.373818 16 H 3.406438 2.152482 4.280662 2.474331 2.582091 6 7 8 9 10 6 H 0.000000 7 H 1.856325 0.000000 8 C 2.154663 2.156809 0.000000 9 H 2.483338 3.101718 1.100298 0.000000 10 H 3.102904 2.486234 1.100220 1.858730 0.000000 11 C 3.554724 3.578619 2.115669 2.387397 2.402143 12 H 4.364975 4.351423 2.571858 2.592821 2.550454 13 H 3.231845 3.799455 2.369678 2.321073 3.046527 14 C 2.393839 2.402405 2.906330 3.583533 3.577576 15 H 2.311831 3.040732 2.933060 3.275847 3.814100 16 H 2.612846 2.542811 3.687241 4.394298 4.344848 11 12 13 14 15 11 C 0.000000 12 H 1.099045 0.000000 13 H 1.100697 1.852296 0.000000 14 C 2.828580 3.917179 2.672249 0.000000 15 H 2.679266 3.736452 2.102946 1.100537 0.000000 16 H 3.916213 4.996362 3.729636 1.099063 1.851015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.227948 0.741204 -0.285510 2 6 0 1.280092 -0.652819 -0.287895 3 1 0 1.797330 1.287971 -1.054168 4 1 0 1.888125 -1.152187 -1.059456 5 6 0 -1.433653 -0.737640 -0.247963 6 1 0 -1.954859 -1.299205 0.541850 7 1 0 -1.267224 -1.291421 -1.182400 8 6 0 -1.478135 0.644763 -0.255831 9 1 0 -2.043657 1.182448 0.519885 10 1 0 -1.335112 1.193834 -1.198461 11 6 0 0.331645 1.422431 0.516169 12 1 0 0.183382 2.502659 0.378236 13 1 0 0.050812 1.042613 1.510354 14 6 0 0.436433 -1.404194 0.507683 15 1 0 0.131943 -1.058765 1.507256 16 1 0 0.363287 -2.490418 0.356991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776820 3.8571037 2.4538115 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1965395066 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111674958523 A.U. after 16 cycles Convg = 0.6356D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069330 -0.002226703 0.000343989 2 6 -0.000314231 0.002388949 -0.000080721 3 1 0.000021075 -0.000180460 -0.000074590 4 1 -0.000014119 0.000150082 -0.000099702 5 6 0.000541343 0.000047805 0.000704482 6 1 0.000050054 -0.000071172 -0.000088326 7 1 -0.000470252 -0.000088627 -0.000242095 8 6 -0.000690201 0.000125530 0.000090818 9 1 -0.000026094 0.000128040 0.000009761 10 1 0.000352365 0.000180915 0.000078538 11 6 0.000221845 -0.000541972 -0.000318708 12 1 0.000014514 0.000019766 0.000019336 13 1 -0.000019763 0.000124854 0.000023834 14 6 0.000358679 0.000374341 -0.000097498 15 1 0.000054247 -0.000380908 -0.000224513 16 1 -0.000010131 -0.000050440 -0.000044603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388949 RMS 0.000533923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002802109 RMS 0.000471795 Search for a saddle point. Step number 22 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.17119 0.00260 0.00922 0.01388 0.02698 Eigenvalues --- 0.02824 0.03067 0.03428 0.04297 0.04660 Eigenvalues --- 0.05026 0.05929 0.06727 0.09344 0.10071 Eigenvalues --- 0.10085 0.10326 0.10749 0.11031 0.11242 Eigenvalues --- 0.12859 0.14328 0.14861 0.16433 0.21213 Eigenvalues --- 0.27076 0.36929 0.38929 0.40392 0.40714 Eigenvalues --- 0.40942 0.41247 0.41603 0.41849 0.42489 Eigenvalues --- 0.42676 0.50502 0.64496 0.75251 0.78341 Eigenvalues --- 1.02560 1.711361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D14 D6 D8 D15 1 0.57626 -0.38749 -0.32193 -0.26627 0.26323 D9 D11 R1 R16 R10 1 0.24706 0.19697 0.17334 0.15852 -0.12921 RFO step: Lambda0=3.832989916D-07 Lambda=-3.98338076D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00821866 RMS(Int)= 0.00004489 Iteration 2 RMS(Cart)= 0.00005870 RMS(Int)= 0.00001795 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63617 0.00280 0.00000 0.01081 0.01081 2.64697 R2 2.08212 0.00009 0.00000 -0.00010 -0.00010 2.08202 R3 5.21223 0.00016 0.00000 0.04318 0.04318 5.25541 R4 2.61173 0.00032 0.00000 0.00110 0.00110 2.61284 R5 2.08246 0.00011 0.00000 -0.00031 -0.00031 2.08215 R6 5.24268 0.00037 0.00000 0.02712 0.02713 5.26981 R7 2.61116 0.00009 0.00000 0.00014 0.00014 2.61129 R8 2.07940 -0.00003 0.00000 -0.00022 -0.00022 2.07918 R9 2.07659 0.00033 0.00000 -0.00041 -0.00040 2.07619 R10 2.61376 -0.00047 0.00000 0.00090 0.00090 2.61465 R11 4.01429 -0.00087 0.00000 0.01149 0.01149 4.02578 R12 4.48587 -0.00004 0.00000 0.00315 0.00316 4.48902 R13 4.53989 -0.00010 0.00000 0.02007 0.02007 4.55996 R14 2.07926 -0.00008 0.00000 0.00043 0.00043 2.07969 R15 2.07912 -0.00009 0.00000 0.00058 0.00057 2.07969 R16 4.47804 0.00048 0.00000 -0.00440 -0.00440 4.47364 R17 4.53939 -0.00060 0.00000 0.01323 0.01323 4.55262 R18 2.07689 -0.00002 0.00000 0.00039 0.00039 2.07728 R19 2.08002 -0.00018 0.00000 0.00090 0.00090 2.08092 R20 2.07971 0.00006 0.00000 -0.00112 -0.00112 2.07859 R21 2.07693 -0.00005 0.00000 -0.00027 -0.00027 2.07666 A1 2.06620 0.00015 0.00000 0.00219 0.00218 2.06838 A2 2.11506 0.00012 0.00000 -0.00142 -0.00142 2.11364 A3 2.08886 -0.00028 0.00000 -0.00183 -0.00183 2.08703 A4 2.06537 0.00020 0.00000 0.00263 0.00263 2.06800 A5 2.11717 -0.00015 0.00000 -0.00420 -0.00420 2.11297 A6 2.08702 -0.00001 0.00000 0.00221 0.00221 2.08923 A7 2.00966 0.00036 0.00000 -0.00057 -0.00057 2.00908 A8 2.09315 0.00017 0.00000 -0.00007 -0.00007 2.09308 A9 2.09869 -0.00049 0.00000 0.00184 0.00183 2.10052 A10 2.09547 -0.00006 0.00000 -0.00396 -0.00402 2.09145 A11 2.09380 -0.00034 0.00000 -0.00207 -0.00213 2.09167 A12 2.01193 0.00017 0.00000 -0.00177 -0.00184 2.01008 A13 2.09342 0.00009 0.00000 -0.00200 -0.00203 2.09138 A14 2.11683 -0.00002 0.00000 -0.00085 -0.00089 2.11594 A15 2.00215 0.00006 0.00000 -0.00249 -0.00253 1.99962 A16 2.11905 -0.00034 0.00000 0.00099 0.00098 2.12003 A17 2.09338 0.00017 0.00000 0.00038 0.00037 2.09375 A18 2.00020 0.00024 0.00000 0.00194 0.00193 2.00212 D1 -0.00109 -0.00007 0.00000 -0.00275 -0.00274 -0.00384 D2 -2.96527 -0.00032 0.00000 -0.00715 -0.00714 -2.97241 D3 2.96699 -0.00015 0.00000 -0.00988 -0.00988 2.95711 D4 0.00282 -0.00040 0.00000 -0.01427 -0.01427 -0.01146 D5 -2.95588 0.00000 0.00000 0.00359 0.00359 -2.95228 D6 0.60186 -0.00039 0.00000 0.01916 0.01916 0.62102 D7 0.00999 -0.00004 0.00000 -0.00323 -0.00322 0.00677 D8 -2.71546 -0.00042 0.00000 0.01234 0.01234 -2.70312 D9 -0.61315 0.00038 0.00000 0.00674 0.00674 -0.60640 D10 2.94442 0.00014 0.00000 -0.00302 -0.00302 2.94141 D11 2.70802 0.00011 0.00000 0.00225 0.00226 2.71029 D12 -0.01759 -0.00014 0.00000 -0.00750 -0.00750 -0.02509 D13 -0.01240 -0.00013 0.00000 -0.01040 -0.01039 -0.02279 D14 -2.71023 0.00043 0.00000 0.01001 0.01000 -2.70022 D15 2.68563 0.00008 0.00000 -0.00747 -0.00746 2.67817 D16 -0.01220 0.00064 0.00000 0.01295 0.01293 0.00073 Item Value Threshold Converged? Maximum Force 0.002802 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.027891 0.001800 NO RMS Displacement 0.008232 0.001200 NO Predicted change in Energy=-1.983248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866763 0.624959 -0.294854 2 6 0 -0.923137 2.019092 -0.171464 3 1 0 -1.757617 0.093427 -0.665963 4 1 0 -1.855305 2.534382 -0.453521 5 6 0 1.388829 2.225195 -1.599388 6 1 0 2.247466 2.763933 -1.171532 7 1 0 0.743763 2.823585 -2.257337 8 6 0 1.431719 0.848094 -1.726439 9 1 0 2.333736 0.297763 -1.418782 10 1 0 0.817068 0.349234 -2.490964 11 6 0 0.329937 -0.055619 -0.166576 12 1 0 0.386569 -1.118550 -0.441024 13 1 0 1.101180 0.274861 0.546553 14 6 0 0.213680 2.757793 0.095826 15 1 0 1.013547 2.367175 0.741968 16 1 0 0.191123 3.852594 0.003501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400718 0.000000 3 H 1.101757 2.156171 0.000000 4 H 2.155988 1.101825 2.452128 0.000000 5 C 3.057819 2.725184 3.913545 3.454419 0.000000 6 H 3.878427 3.406999 4.840237 4.171446 1.100253 7 H 3.358435 2.788661 4.030277 3.176877 1.098670 8 C 2.717028 3.055246 3.444705 3.907482 1.383615 9 H 3.407854 3.889216 4.165052 4.845850 2.154174 10 H 2.781045 3.346165 3.166239 4.008444 2.154309 11 C 1.382654 2.423766 2.151623 3.400842 2.894187 12 H 2.152216 3.410688 2.473261 4.286032 3.677902 13 H 2.168718 2.766902 3.110600 3.853101 2.914036 14 C 2.422595 1.381837 3.400761 2.152299 2.130349 15 H 2.765119 2.169392 3.851175 3.112470 2.375488 16 H 3.409658 2.152654 4.286853 2.476777 2.579182 6 7 8 9 10 6 H 0.000000 7 H 1.855708 0.000000 8 C 2.154949 2.158171 0.000000 9 H 2.480035 3.100156 1.100524 0.000000 10 H 3.101243 2.486437 1.100524 1.858091 0.000000 11 C 3.554818 3.582227 2.112769 2.389166 2.409145 12 H 4.366950 4.355113 2.571443 2.598733 2.557728 13 H 3.234388 3.805987 2.367350 2.319970 3.051681 14 C 2.396356 2.413025 2.907098 3.583355 3.585626 15 H 2.311159 3.045804 2.928398 3.270201 3.816090 16 H 2.606613 2.544732 3.682227 4.387541 4.345998 11 12 13 14 15 11 C 0.000000 12 H 1.099250 0.000000 13 H 1.101175 1.851370 0.000000 14 C 2.828014 3.917159 2.675026 0.000000 15 H 2.676324 3.734013 2.103246 1.099941 0.000000 16 H 3.914375 4.994805 3.731392 1.098919 1.851536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.240454 0.734927 -0.282346 2 6 0 1.279950 -0.665220 -0.288579 3 1 0 1.818325 1.280710 -1.045271 4 1 0 1.884687 -1.170484 -1.058656 5 6 0 -1.444206 -0.728537 -0.248614 6 1 0 -1.964819 -1.286310 0.544108 7 1 0 -1.287708 -1.283768 -1.183655 8 6 0 -1.475240 0.654721 -0.253713 9 1 0 -2.038970 1.192531 0.523540 10 1 0 -1.343184 1.202000 -1.199335 11 6 0 0.339262 1.420506 0.511106 12 1 0 0.200579 2.502046 0.371859 13 1 0 0.056811 1.047247 1.507845 14 6 0 0.428274 -1.406105 0.508423 15 1 0 0.124141 -1.054920 1.505440 16 1 0 0.339176 -2.490813 0.356460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780563 3.8383265 2.4438227 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0899671371 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111712995674 A.U. after 12 cycles Convg = 0.6824D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000717872 0.003306915 -0.000288011 2 6 0.001194377 -0.003365149 0.000054176 3 1 0.000002832 0.000344428 -0.000059914 4 1 0.000150794 -0.000257433 -0.000099499 5 6 0.000286435 -0.000980315 0.001107772 6 1 0.000011039 -0.000041898 0.000028585 7 1 -0.000758622 -0.000166331 0.000052440 8 6 -0.000088572 0.001087153 -0.001027154 9 1 -0.000310504 -0.000119631 0.000376247 10 1 -0.000050830 0.000040720 0.000753836 11 6 -0.000650725 -0.000128269 0.000682059 12 1 0.000085127 0.000116567 -0.000188174 13 1 -0.000042096 0.000321485 -0.000385295 14 6 -0.000621772 0.000279238 -0.001231128 15 1 0.000207342 -0.000485181 -0.000056023 16 1 -0.000132700 0.000047702 0.000280084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003365149 RMS 0.000842025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003999104 RMS 0.000667048 Search for a saddle point. Step number 23 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.17807 -0.00106 0.00847 0.01316 0.02673 Eigenvalues --- 0.02836 0.02952 0.03214 0.04191 0.04752 Eigenvalues --- 0.04923 0.05924 0.06676 0.09357 0.10082 Eigenvalues --- 0.10099 0.10334 0.10767 0.11017 0.11239 Eigenvalues --- 0.12855 0.14596 0.14850 0.16532 0.21244 Eigenvalues --- 0.27827 0.37281 0.38960 0.40396 0.40739 Eigenvalues --- 0.40971 0.41248 0.41633 0.41868 0.42619 Eigenvalues --- 0.42799 0.50602 0.64734 0.75247 0.78634 Eigenvalues --- 1.02871 1.735521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D14 D6 D15 D9 1 0.57014 -0.38267 -0.30655 0.28162 0.26450 D8 D11 R16 R1 R10 1 -0.26364 0.21495 0.19394 0.17335 -0.12703 RFO step: Lambda0=1.995024877D-06 Lambda=-1.08742215D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04191040 RMS(Int)= 0.00080207 Iteration 2 RMS(Cart)= 0.00084527 RMS(Int)= 0.00002588 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00002588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64697 -0.00400 0.00000 0.01506 0.01506 2.66203 R2 2.08202 -0.00015 0.00000 -0.00040 -0.00040 2.08162 R3 5.25541 -0.00071 0.00000 -0.17683 -0.17683 5.07858 R4 2.61284 -0.00060 0.00000 0.00314 0.00314 2.61597 R5 2.08215 -0.00022 0.00000 -0.00052 -0.00052 2.08162 R6 5.26981 -0.00085 0.00000 -0.19021 -0.19023 5.07958 R7 2.61129 -0.00070 0.00000 0.00303 0.00304 2.61433 R8 2.07918 0.00000 0.00000 -0.00037 -0.00037 2.07881 R9 2.07619 0.00036 0.00000 -0.00485 -0.00486 2.07133 R10 2.61465 -0.00095 0.00000 0.00796 0.00797 2.62262 R11 4.02578 -0.00005 0.00000 -0.03040 -0.03038 3.99540 R12 4.48902 -0.00042 0.00000 0.01302 0.01297 4.50199 R13 4.55996 0.00038 0.00000 -0.08785 -0.08782 4.47213 R14 2.07969 -0.00009 0.00000 -0.00081 -0.00081 2.07888 R15 2.07969 -0.00067 0.00000 0.00580 0.00580 2.08549 R16 4.47364 -0.00071 0.00000 0.01384 0.01387 4.48751 R17 4.55262 0.00070 0.00000 -0.09040 -0.09041 4.46222 R18 2.07728 -0.00006 0.00000 0.00086 0.00086 2.07814 R19 2.08092 0.00014 0.00000 0.00171 0.00170 2.08262 R20 2.07859 0.00048 0.00000 -0.00155 -0.00153 2.07706 R21 2.07666 0.00003 0.00000 0.00164 0.00164 2.07830 A1 2.06838 -0.00032 0.00000 0.00223 0.00224 2.07062 A2 2.11364 -0.00006 0.00000 -0.00030 -0.00031 2.11333 A3 2.08703 0.00038 0.00000 -0.00175 -0.00175 2.08528 A4 2.06800 -0.00027 0.00000 0.00194 0.00193 2.06993 A5 2.11297 0.00022 0.00000 -0.00408 -0.00408 2.10888 A6 2.08923 0.00001 0.00000 0.00238 0.00239 2.09162 A7 2.00908 0.00014 0.00000 0.00246 0.00236 2.01145 A8 2.09308 0.00004 0.00000 0.00330 0.00321 2.09629 A9 2.10052 -0.00017 0.00000 0.00328 0.00321 2.10373 A10 2.09145 0.00001 0.00000 0.00156 0.00156 2.09300 A11 2.09167 0.00070 0.00000 -0.00856 -0.00857 2.08310 A12 2.01008 -0.00030 0.00000 0.00712 0.00713 2.01721 A13 2.09138 0.00023 0.00000 -0.00661 -0.00661 2.08477 A14 2.11594 -0.00042 0.00000 0.00912 0.00912 2.12507 A15 1.99962 0.00017 0.00000 -0.00517 -0.00518 1.99444 A16 2.12003 -0.00053 0.00000 0.01171 0.01170 2.13172 A17 2.09375 0.00013 0.00000 -0.00104 -0.00104 2.09271 A18 2.00212 0.00025 0.00000 -0.00929 -0.00929 1.99283 D1 -0.00384 0.00014 0.00000 0.01398 0.01397 0.01013 D2 -2.97241 0.00041 0.00000 0.01216 0.01215 -2.96026 D3 2.95711 0.00018 0.00000 0.01496 0.01494 2.97205 D4 -0.01146 0.00044 0.00000 0.01314 0.01312 0.00166 D5 -2.95228 0.00019 0.00000 -0.02735 -0.02735 -2.97963 D6 0.62102 0.00020 0.00000 -0.01889 -0.01890 0.60212 D7 0.00677 0.00016 0.00000 -0.02595 -0.02596 -0.01919 D8 -2.70312 0.00017 0.00000 -0.01748 -0.01751 -2.72063 D9 -0.60640 -0.00022 0.00000 0.01196 0.01192 -0.59448 D10 2.94141 0.00017 0.00000 0.01011 0.01011 2.95151 D11 2.71029 0.00008 0.00000 0.01017 0.01013 2.72042 D12 -0.02509 0.00047 0.00000 0.00832 0.00832 -0.01677 D13 -0.02279 0.00045 0.00000 0.00138 0.00136 -0.02143 D14 -2.70022 -0.00045 0.00000 -0.00075 -0.00076 -2.70099 D15 2.67817 0.00052 0.00000 0.02542 0.02544 2.70361 D16 0.00073 -0.00039 0.00000 0.02328 0.02332 0.02405 Item Value Threshold Converged? Maximum Force 0.003999 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.125377 0.001800 NO RMS Displacement 0.041746 0.001200 NO Predicted change in Energy=-1.243809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852531 0.624755 -0.325507 2 6 0 -0.906395 2.026259 -0.194049 3 1 0 -1.731081 0.098393 -0.731079 4 1 0 -1.829177 2.548738 -0.492203 5 6 0 1.369373 2.230717 -1.598441 6 1 0 2.236730 2.788030 -1.214749 7 1 0 0.677417 2.811907 -2.218803 8 6 0 1.423017 0.848230 -1.707638 9 1 0 2.341694 0.311022 -1.428972 10 1 0 0.777300 0.338203 -2.443058 11 6 0 0.336795 -0.063620 -0.158271 12 1 0 0.384020 -1.131782 -0.415471 13 1 0 1.097423 0.261041 0.570155 14 6 0 0.231249 2.754609 0.104603 15 1 0 1.024264 2.359783 0.755243 16 1 0 0.215699 3.851632 0.028244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408685 0.000000 3 H 1.101543 2.164527 0.000000 4 H 2.164102 1.101548 2.463915 0.000000 5 C 3.022636 2.682021 3.861598 3.399356 0.000000 6 H 3.874796 3.391365 4.817843 4.136537 1.100058 7 H 3.272452 2.687997 3.921396 3.055064 1.096099 8 C 2.671768 3.017426 3.385891 3.865977 1.387830 9 H 3.393985 3.875198 4.137604 4.825047 2.158555 10 H 2.687468 3.277560 3.046368 3.935229 2.155350 11 C 1.384313 2.431953 2.151853 3.409892 2.899015 12 H 2.150017 3.418686 2.467101 4.295388 3.698207 13 H 2.176423 2.777641 3.117708 3.863568 2.942175 14 C 2.428137 1.383445 3.406551 2.154975 2.114273 15 H 2.775013 2.177117 3.861990 3.119928 2.382349 16 H 3.417453 2.154181 4.295734 2.479902 2.569910 6 7 8 9 10 6 H 0.000000 7 H 1.854765 0.000000 8 C 2.160531 2.161767 0.000000 9 H 2.488470 3.106136 1.100098 0.000000 10 H 3.104888 2.485856 1.103594 1.864521 0.000000 11 C 3.585778 3.553937 2.100449 2.403052 2.361305 12 H 4.408663 4.346352 2.582568 2.634646 2.535081 13 H 3.296904 3.802843 2.374688 2.355254 3.031153 14 C 2.400783 2.366551 2.887700 3.574486 3.553557 15 H 2.352517 3.028146 2.917118 3.271673 3.791689 16 H 2.600163 2.518617 3.673054 4.379413 4.332079 11 12 13 14 15 11 C 0.000000 12 H 1.099705 0.000000 13 H 1.102073 1.849421 0.000000 14 C 2.832429 3.924009 2.680462 0.000000 15 H 2.679553 3.737848 2.108158 1.099133 0.000000 16 H 3.921562 5.005959 3.736770 1.099788 1.846055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.258862 -0.662650 -0.296486 2 6 0 -1.215430 0.745360 -0.292469 3 1 0 -1.842527 -1.170596 -1.080530 4 1 0 -1.774673 1.292353 -1.068005 5 6 0 1.464666 0.647939 -0.263617 6 1 0 2.053991 1.184978 0.494282 7 1 0 1.276674 1.203436 -1.189639 8 6 0 1.411416 -0.738803 -0.250070 9 1 0 1.975856 -1.302228 0.507674 10 1 0 1.199948 -1.281234 -1.187603 11 6 0 -0.424925 -1.405785 0.521207 12 1 0 -0.369753 -2.496157 0.389305 13 1 0 -0.134056 -1.055550 1.524848 14 6 0 -0.334485 1.425187 0.529535 15 1 0 -0.056480 1.051180 1.524986 16 1 0 -0.183252 2.506323 0.396090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3322649 3.9210705 2.4804419 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3194580747 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112223538444 A.U. after 17 cycles Convg = 0.3174D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189471 0.013151799 0.002822111 2 6 0.001256554 -0.013969739 0.000732643 3 1 -0.000091236 0.000828485 0.000488792 4 1 0.000456762 -0.000622762 0.000005636 5 6 0.000119873 -0.003193260 0.004930707 6 1 0.000229237 -0.000455244 -0.000184946 7 1 -0.000204851 0.000408704 -0.003451454 8 6 -0.002039058 0.001161829 -0.002251721 9 1 -0.000550507 0.000062001 0.000306165 10 1 0.002689759 0.000932118 0.000041681 11 6 -0.000325669 0.001943929 0.000325838 12 1 0.000683992 0.000438401 -0.000932376 13 1 -0.001028904 0.000516250 -0.000677910 14 6 -0.000360022 0.000402295 -0.002712743 15 1 -0.000085335 -0.001427388 0.000352183 16 1 -0.000561124 -0.000177418 0.000205391 ------------------------------------------------------------------- Cartesian Forces: Max 0.013969739 RMS 0.003106797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016725561 RMS 0.003066210 Search for a saddle point. Step number 24 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.20224 0.00011 0.01049 0.01107 0.01593 Eigenvalues --- 0.02867 0.02888 0.03125 0.03985 0.04228 Eigenvalues --- 0.04912 0.05977 0.06669 0.09319 0.10072 Eigenvalues --- 0.10075 0.10333 0.10830 0.11004 0.11243 Eigenvalues --- 0.12928 0.14568 0.14942 0.16399 0.21187 Eigenvalues --- 0.27166 0.38408 0.39004 0.40416 0.40755 Eigenvalues --- 0.41134 0.41274 0.41649 0.41855 0.42536 Eigenvalues --- 0.45540 0.51810 0.65073 0.74900 0.78496 Eigenvalues --- 1.05451 1.703191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D14 D6 D9 D15 1 0.52711 -0.33942 -0.31383 0.30633 0.30219 D8 D11 R16 R1 R10 1 -0.27435 0.26668 0.18544 0.18091 -0.13141 RFO step: Lambda0=1.735018482D-04 Lambda=-1.26989516D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03287839 RMS(Int)= 0.00051577 Iteration 2 RMS(Cart)= 0.00057123 RMS(Int)= 0.00003396 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66203 -0.01673 0.00000 -0.02300 -0.02300 2.63903 R2 2.08162 -0.00050 0.00000 0.00054 0.00054 2.08215 R3 5.07858 -0.00059 0.00000 0.11648 0.11648 5.19505 R4 2.61597 -0.00175 0.00000 -0.00459 -0.00459 2.61138 R5 2.08162 -0.00068 0.00000 0.00059 0.00059 2.08221 R6 5.07958 -0.00156 0.00000 0.13973 0.13973 5.21931 R7 2.61433 -0.00152 0.00000 -0.00346 -0.00346 2.61087 R8 2.07881 -0.00011 0.00000 0.00002 0.00002 2.07883 R9 2.07133 0.00144 0.00000 0.00675 0.00675 2.07808 R10 2.62262 -0.00229 0.00000 -0.01006 -0.01006 2.61256 R11 3.99540 0.00194 0.00000 0.01916 0.01916 4.01456 R12 4.50199 -0.00209 0.00000 -0.01382 -0.01383 4.48816 R13 4.47213 0.00264 0.00000 0.05764 0.05764 4.52977 R14 2.07888 -0.00041 0.00000 0.00032 0.00032 2.07920 R15 2.08549 -0.00439 0.00000 -0.00707 -0.00707 2.07842 R16 4.48751 -0.00531 0.00000 -0.00927 -0.00927 4.47824 R17 4.46222 0.00544 0.00000 0.06657 0.06657 4.52879 R18 2.07814 -0.00018 0.00000 -0.00151 -0.00151 2.07663 R19 2.08262 0.00147 0.00000 -0.00250 -0.00250 2.08011 R20 2.07706 0.00162 0.00000 0.00285 0.00286 2.07992 R21 2.07830 -0.00018 0.00000 -0.00160 -0.00160 2.07669 A1 2.07062 0.00041 0.00000 -0.00466 -0.00466 2.06596 A2 2.11333 -0.00329 0.00000 0.00244 0.00244 2.11577 A3 2.08528 0.00269 0.00000 0.00252 0.00252 2.08780 A4 2.06993 0.00086 0.00000 -0.00424 -0.00424 2.06570 A5 2.10888 -0.00261 0.00000 0.00735 0.00735 2.11623 A6 2.09162 0.00145 0.00000 -0.00348 -0.00348 2.08814 A7 2.01145 0.00021 0.00000 0.00230 0.00222 2.01367 A8 2.09629 -0.00081 0.00000 -0.00161 -0.00169 2.09460 A9 2.10373 -0.00005 0.00000 -0.00846 -0.00853 2.09520 A10 2.09300 -0.00092 0.00000 0.00242 0.00233 2.09533 A11 2.08310 0.00341 0.00000 0.01201 0.01192 2.09502 A12 2.01721 -0.00128 0.00000 -0.00491 -0.00501 2.01220 A13 2.08477 0.00126 0.00000 0.00979 0.00973 2.09451 A14 2.12507 -0.00289 0.00000 -0.00928 -0.00934 2.11572 A15 1.99444 0.00047 0.00000 0.00763 0.00756 2.00201 A16 2.13172 -0.00218 0.00000 -0.01465 -0.01468 2.11705 A17 2.09271 0.00014 0.00000 0.00099 0.00096 2.09367 A18 1.99283 0.00123 0.00000 0.00968 0.00965 2.00248 D1 0.01013 0.00072 0.00000 -0.00821 -0.00821 0.00192 D2 -2.96026 0.00261 0.00000 -0.00540 -0.00540 -2.96566 D3 2.97205 -0.00022 0.00000 -0.00602 -0.00603 2.96602 D4 0.00166 0.00167 0.00000 -0.00321 -0.00322 -0.00156 D5 -2.97963 0.00156 0.00000 0.02273 0.02274 -2.95689 D6 0.60212 0.00449 0.00000 -0.00077 -0.00079 0.60133 D7 -0.01919 0.00037 0.00000 0.02420 0.02422 0.00502 D8 -2.72063 0.00330 0.00000 0.00070 0.00069 -2.71994 D9 -0.59448 -0.00258 0.00000 -0.01348 -0.01348 -0.60796 D10 2.95151 -0.00048 0.00000 -0.00403 -0.00404 2.94748 D11 2.72042 -0.00061 0.00000 -0.01058 -0.01058 2.70984 D12 -0.01677 0.00150 0.00000 -0.00113 -0.00114 -0.01791 D13 -0.02143 0.00153 0.00000 0.00804 0.00804 -0.01339 D14 -2.70099 -0.00108 0.00000 -0.01375 -0.01378 -2.71477 D15 2.70361 -0.00021 0.00000 -0.01291 -0.01287 2.69073 D16 0.02405 -0.00282 0.00000 -0.03469 -0.03469 -0.01064 Item Value Threshold Converged? Maximum Force 0.016726 0.000450 NO RMS Force 0.003066 0.000300 NO Maximum Displacement 0.097696 0.001800 NO RMS Displacement 0.032998 0.001200 NO Predicted change in Energy=-5.770426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859932 0.627798 -0.303423 2 6 0 -0.916358 2.017454 -0.177222 3 1 0 -1.748750 0.100227 -0.685126 4 1 0 -1.848265 2.531439 -0.462633 5 6 0 1.386447 2.223920 -1.595429 6 1 0 2.247907 2.763420 -1.174737 7 1 0 0.729115 2.819485 -2.245426 8 6 0 1.429675 0.848494 -1.728292 9 1 0 2.330184 0.293662 -1.425254 10 1 0 0.799142 0.347697 -2.477495 11 6 0 0.332229 -0.056549 -0.161910 12 1 0 0.391289 -1.119618 -0.433918 13 1 0 1.102407 0.279957 0.548887 14 6 0 0.217033 2.759009 0.095509 15 1 0 1.013900 2.367196 0.745821 16 1 0 0.189771 3.854327 0.010651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396515 0.000000 3 H 1.101828 2.150953 0.000000 4 H 2.150813 1.101858 2.443399 0.000000 5 C 3.043536 2.712351 3.894635 3.441098 0.000000 6 H 3.870237 3.400599 4.827585 4.164076 1.100071 7 H 3.331657 2.761938 3.996087 3.147095 1.099672 8 C 2.705782 3.045678 3.427897 3.896034 1.382505 9 H 3.398087 3.881891 4.150049 4.836706 2.155341 10 H 2.749104 3.319982 3.124993 3.979593 2.154803 11 C 1.381885 2.420886 2.151466 3.397450 2.892559 12 H 2.153148 3.408379 2.476064 4.283298 3.676778 13 H 2.167533 2.760713 3.111942 3.846921 2.908224 14 C 2.420963 1.381615 3.397472 2.151457 2.124411 15 H 2.763633 2.167999 3.849544 3.111161 2.375031 16 H 3.407493 2.152422 4.281966 2.475402 2.582587 6 7 8 9 10 6 H 0.000000 7 H 1.859098 0.000000 8 C 2.154732 2.154766 0.000000 9 H 2.483794 3.100949 1.100267 0.000000 10 H 3.103516 2.483645 1.099851 1.858553 0.000000 11 C 3.556384 3.573531 2.115902 2.389668 2.396530 12 H 4.367359 4.348818 2.574317 2.596040 2.548640 13 H 3.232745 3.794302 2.369785 2.324835 3.042293 14 C 2.395411 2.397053 2.906341 3.585536 3.574021 15 H 2.316961 3.038622 2.932671 3.278066 3.809758 16 H 2.613646 2.540014 3.687318 4.395626 4.342655 11 12 13 14 15 11 C 0.000000 12 H 1.098904 0.000000 13 H 1.100747 1.852135 0.000000 14 C 2.829647 3.918469 2.671167 0.000000 15 H 2.676414 3.733269 2.098376 1.100645 0.000000 16 H 3.917273 4.997837 3.728099 1.098938 1.852356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.225837 0.743053 -0.285239 2 6 0 1.278592 -0.652458 -0.289518 3 1 0 1.791962 1.290755 -1.055661 4 1 0 1.885848 -1.150831 -1.062147 5 6 0 -1.432046 -0.739295 -0.247666 6 1 0 -1.954694 -1.301917 0.540020 7 1 0 -1.255830 -1.290629 -1.182683 8 6 0 -1.477925 0.642417 -0.256928 9 1 0 -2.047428 1.180028 0.515878 10 1 0 -1.328230 1.191914 -1.197841 11 6 0 0.329794 1.423602 0.516987 12 1 0 0.181575 2.504008 0.381547 13 1 0 0.049326 1.041719 1.510540 14 6 0 0.438345 -1.403952 0.509295 15 1 0 0.135701 -1.054877 1.508281 16 1 0 0.366185 -2.490374 0.360480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3738438 3.8620560 2.4559025 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2136801473 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111670178047 A.U. after 17 cycles Convg = 0.4976D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033653 -0.001286098 0.000039347 2 6 -0.000062467 0.001172609 0.000307821 3 1 -0.000053677 -0.000080509 0.000029301 4 1 0.000015856 0.000099246 -0.000178205 5 6 -0.000005739 0.000166650 -0.000080616 6 1 0.000015393 0.000043686 -0.000121262 7 1 0.000158624 -0.000011448 -0.000071534 8 6 -0.000121954 0.000001441 0.000008929 9 1 -0.000064820 0.000039421 0.000085033 10 1 0.000342313 0.000151151 -0.000292837 11 6 -0.000256302 -0.000217527 0.000479699 12 1 0.000004764 0.000009030 -0.000108939 13 1 0.000081194 0.000051401 -0.000033476 14 6 -0.000252890 0.000028806 0.000280059 15 1 0.000146208 -0.000132775 -0.000324653 16 1 0.000087150 -0.000035087 -0.000018667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286098 RMS 0.000295099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001513425 RMS 0.000365761 Search for a saddle point. Step number 25 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.19788 0.00032 0.01104 0.01168 0.01935 Eigenvalues --- 0.02770 0.02870 0.03188 0.04031 0.04166 Eigenvalues --- 0.04872 0.05999 0.06623 0.09335 0.10049 Eigenvalues --- 0.10085 0.10360 0.10836 0.10976 0.11238 Eigenvalues --- 0.12937 0.14611 0.15031 0.16608 0.21201 Eigenvalues --- 0.27306 0.38563 0.39080 0.40421 0.40757 Eigenvalues --- 0.41136 0.41252 0.41695 0.41880 0.42473 Eigenvalues --- 0.45985 0.52178 0.65100 0.74739 0.78457 Eigenvalues --- 1.05959 1.716051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D14 D6 D15 D8 1 0.49837 -0.37457 -0.32412 0.29684 -0.29186 D9 D11 R16 R1 R10 1 0.28464 0.25239 0.19602 0.17520 -0.13373 RFO step: Lambda0=3.127663520D-06 Lambda=-4.67595501D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.06633225 RMS(Int)= 0.00227837 Iteration 2 RMS(Cart)= 0.00281028 RMS(Int)= 0.00005190 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00005175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63903 0.00151 0.00000 0.01317 0.01316 2.65219 R2 2.08215 0.00007 0.00000 0.00010 0.00010 2.08225 R3 5.19505 0.00053 0.00000 0.17473 0.17472 5.36977 R4 2.61138 -0.00010 0.00000 -0.00019 -0.00020 2.61119 R5 2.08221 0.00008 0.00000 0.00045 0.00045 2.08266 R6 5.21931 0.00071 0.00000 0.01150 0.01148 5.23078 R7 2.61087 -0.00023 0.00000 -0.00065 -0.00064 2.61024 R8 2.07883 -0.00001 0.00000 0.00009 0.00009 2.07892 R9 2.07808 -0.00018 0.00000 -0.00060 -0.00061 2.07746 R10 2.61256 -0.00021 0.00000 0.00071 0.00072 2.61327 R11 4.01456 -0.00071 0.00000 -0.02096 -0.02093 3.99362 R12 4.48816 0.00010 0.00000 -0.09441 -0.09448 4.39368 R13 4.52977 -0.00011 0.00000 0.04692 0.04697 4.57674 R14 2.07920 -0.00005 0.00000 0.00017 0.00017 2.07937 R15 2.07842 0.00010 0.00000 -0.00437 -0.00437 2.07405 R16 4.47824 0.00073 0.00000 -0.01018 -0.01014 4.46810 R17 4.52879 -0.00063 0.00000 0.03880 0.03879 4.56757 R18 2.07663 0.00002 0.00000 0.00118 0.00118 2.07781 R19 2.08011 -0.00028 0.00000 -0.00245 -0.00246 2.07765 R20 2.07992 -0.00008 0.00000 -0.00258 -0.00255 2.07737 R21 2.07669 -0.00004 0.00000 -0.00135 -0.00135 2.07535 A1 2.06596 0.00007 0.00000 0.00777 0.00778 2.07374 A2 2.11577 0.00007 0.00000 -0.00794 -0.00795 2.10782 A3 2.08780 -0.00012 0.00000 0.00019 0.00019 2.08799 A4 2.06570 0.00002 0.00000 0.00455 0.00454 2.07024 A5 2.11623 0.00013 0.00000 -0.00299 -0.00300 2.11323 A6 2.08814 -0.00011 0.00000 -0.00247 -0.00246 2.08568 A7 2.01367 0.00007 0.00000 -0.00556 -0.00569 2.00798 A8 2.09460 0.00015 0.00000 -0.00524 -0.00535 2.08925 A9 2.09520 -0.00013 0.00000 0.00031 0.00023 2.09543 A10 2.09533 0.00014 0.00000 -0.00493 -0.00493 2.09040 A11 2.09502 -0.00055 0.00000 0.00624 0.00623 2.10124 A12 2.01220 0.00022 0.00000 -0.00451 -0.00452 2.00768 A13 2.09451 -0.00004 0.00000 -0.00306 -0.00311 2.09140 A14 2.11572 0.00029 0.00000 0.00852 0.00849 2.12421 A15 2.00201 0.00001 0.00000 0.00058 0.00053 2.00254 A16 2.11705 0.00003 0.00000 0.00632 0.00615 2.12320 A17 2.09367 0.00015 0.00000 0.00048 0.00033 2.09399 A18 2.00248 -0.00001 0.00000 0.00456 0.00440 2.00688 D1 0.00192 -0.00015 0.00000 0.01722 0.01720 0.01912 D2 -2.96566 -0.00038 0.00000 0.02339 0.02338 -2.94228 D3 2.96602 -0.00003 0.00000 0.01743 0.01739 2.98341 D4 -0.00156 -0.00026 0.00000 0.02360 0.02357 0.02201 D5 -2.95689 0.00002 0.00000 0.02977 0.02978 -2.92711 D6 0.60133 -0.00071 0.00000 0.01277 0.01274 0.61407 D7 0.00502 0.00016 0.00000 0.03072 0.03073 0.03575 D8 -2.71994 -0.00058 0.00000 0.01372 0.01368 -2.70626 D9 -0.60796 0.00054 0.00000 0.04094 0.04092 -0.56704 D10 2.94748 0.00008 0.00000 0.00785 0.00784 2.95531 D11 2.70984 0.00030 0.00000 0.04650 0.04646 2.75630 D12 -0.01791 -0.00016 0.00000 0.01341 0.01338 -0.00452 D13 -0.01339 -0.00008 0.00000 0.10535 0.10532 0.09193 D14 -2.71477 0.00032 0.00000 0.11472 0.11470 -2.60007 D15 2.69073 0.00018 0.00000 0.07672 0.07675 2.76748 D16 -0.01064 0.00058 0.00000 0.08609 0.08613 0.07549 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.213963 0.001800 NO RMS Displacement 0.067942 0.001200 NO Predicted change in Energy=-1.683491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885812 0.629352 -0.299463 2 6 0 -0.919404 2.024886 -0.154167 3 1 0 -1.780370 0.113741 -0.684240 4 1 0 -1.847371 2.560301 -0.412672 5 6 0 1.362096 2.237971 -1.616496 6 1 0 2.216037 2.823642 -1.244972 7 1 0 0.678760 2.782985 -2.283261 8 6 0 1.460030 0.861104 -1.700243 9 1 0 2.356424 0.352653 -1.314579 10 1 0 0.912367 0.311680 -2.476642 11 6 0 0.300771 -0.066584 -0.169041 12 1 0 0.354357 -1.119568 -0.481001 13 1 0 1.074992 0.240617 0.548582 14 6 0 0.233127 2.743587 0.096969 15 1 0 1.058986 2.321612 0.687179 16 1 0 0.220805 3.839939 0.034052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403479 0.000000 3 H 1.101881 2.162109 0.000000 4 H 2.160087 1.102096 2.462498 0.000000 5 C 3.061915 2.718282 3.905964 3.442930 0.000000 6 H 3.915401 3.414508 4.860993 4.156123 1.100116 7 H 3.319860 2.768011 3.965987 3.151195 1.099346 8 C 2.742056 3.066993 3.477213 3.934973 1.382884 9 H 3.408683 3.856678 4.191357 4.833119 2.152735 10 H 2.841561 3.418238 3.240789 4.114903 2.157013 11 C 1.381780 2.421424 2.151533 3.402116 2.921047 12 H 2.151673 3.408354 2.473746 4.288789 3.684828 13 H 2.171417 2.766783 3.112723 3.852940 2.959631 14 C 2.424700 1.381278 3.403021 2.149837 2.113335 15 H 2.760335 2.170239 3.849342 3.116658 2.325036 16 H 3.412287 2.151726 4.290128 2.472729 2.567714 6 7 8 9 10 6 H 0.000000 7 H 1.855510 0.000000 8 C 2.151830 2.154975 0.000000 9 H 2.475952 3.107960 1.100355 0.000000 10 H 3.086506 2.489842 1.097541 1.854014 0.000000 11 C 3.630328 3.568311 2.132854 2.390341 2.417055 12 H 4.427009 4.310835 2.575291 2.621175 2.518418 13 H 3.345271 3.826221 2.364418 2.264065 3.030425 14 C 2.395652 2.421908 2.877326 3.495343 3.605414 15 H 2.307382 3.030008 2.827314 3.093085 3.751145 16 H 2.578704 2.587820 3.662911 4.305907 4.385254 11 12 13 14 15 11 C 0.000000 12 H 1.099530 0.000000 13 H 1.099443 1.851880 0.000000 14 C 2.823543 3.908031 2.679095 0.000000 15 H 2.647920 3.701738 2.085666 1.099297 0.000000 16 H 3.912616 4.987968 3.734902 1.098225 1.853225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.314461 -0.610581 -0.295370 2 6 0 -1.214671 0.789062 -0.267135 3 1 0 -1.936665 -1.083117 -1.072360 4 1 0 -1.777378 1.373508 -1.013057 5 6 0 1.497125 0.601896 -0.280923 6 1 0 2.102548 1.145824 0.459254 7 1 0 1.355613 1.121912 -1.239109 8 6 0 1.421558 -0.777739 -0.223779 9 1 0 1.894836 -1.316751 0.610640 10 1 0 1.291083 -1.365185 -1.141646 11 6 0 -0.491246 -1.393964 0.490724 12 1 0 -0.436387 -2.477882 0.314439 13 1 0 -0.175560 -1.074501 1.494249 14 6 0 -0.276313 1.421176 0.525232 15 1 0 0.042886 0.999687 1.489034 16 1 0 -0.092928 2.497403 0.406055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3938854 3.8230869 2.4384300 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0906018010 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112104305851 A.U. after 16 cycles Convg = 0.9738D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003197128 0.004496314 0.000413834 2 6 0.000561316 -0.004043433 -0.000759663 3 1 0.000106701 0.000892975 0.000139156 4 1 0.000110720 -0.000739814 0.000171971 5 6 0.001039083 -0.002764670 -0.003129656 6 1 -0.000719687 0.000494183 0.001719679 7 1 -0.000283416 -0.000003010 0.000013515 8 6 0.001908874 0.002103516 -0.000564340 9 1 0.000653753 0.000144756 -0.000745428 10 1 -0.002293292 -0.000598216 0.000618539 11 6 -0.002586972 -0.001026285 -0.001270684 12 1 -0.000142442 0.000041172 0.000750963 13 1 0.000012140 0.000577936 0.000508035 14 6 -0.001099927 -0.000113690 -0.000956835 15 1 -0.000356085 0.000070837 0.002667724 16 1 -0.000107894 0.000467428 0.000423191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004496314 RMS 0.001495212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005072949 RMS 0.001143654 Search for a saddle point. Step number 26 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.19850 0.00873 0.01005 0.01084 0.01876 Eigenvalues --- 0.02751 0.02865 0.03199 0.03969 0.04172 Eigenvalues --- 0.04847 0.06026 0.06636 0.09290 0.10030 Eigenvalues --- 0.10088 0.10359 0.10846 0.11023 0.11233 Eigenvalues --- 0.12959 0.14607 0.15039 0.16747 0.21215 Eigenvalues --- 0.27386 0.38701 0.39148 0.40420 0.40762 Eigenvalues --- 0.41141 0.41257 0.41767 0.41881 0.42485 Eigenvalues --- 0.46070 0.52497 0.65201 0.74752 0.78562 Eigenvalues --- 1.06005 1.722861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D14 D6 D15 D9 1 0.51212 -0.36571 -0.30760 0.29737 0.29035 D8 D11 R16 R1 R10 1 -0.28272 0.25662 0.21125 0.17440 -0.13150 RFO step: Lambda0=7.609235055D-06 Lambda=-8.56927596D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05391240 RMS(Int)= 0.00149989 Iteration 2 RMS(Cart)= 0.00156696 RMS(Int)= 0.00004085 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00004083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65219 -0.00507 0.00000 -0.01159 -0.01159 2.64060 R2 2.08225 -0.00055 0.00000 -0.00002 -0.00002 2.08223 R3 5.36977 0.00017 0.00000 -0.12761 -0.12761 5.24216 R4 2.61119 -0.00220 0.00000 -0.00017 -0.00018 2.61101 R5 2.08266 -0.00049 0.00000 -0.00051 -0.00051 2.08215 R6 5.23078 -0.00137 0.00000 -0.00468 -0.00470 5.22609 R7 2.61024 -0.00060 0.00000 0.00076 0.00077 2.61101 R8 2.07892 0.00029 0.00000 0.00023 0.00023 2.07915 R9 2.07746 0.00068 0.00000 0.00045 0.00044 2.07790 R10 2.61327 -0.00148 0.00000 -0.00048 -0.00048 2.61280 R11 3.99362 0.00141 0.00000 0.01239 0.01242 4.00604 R12 4.39368 0.00167 0.00000 0.07763 0.07757 4.47125 R13 4.57674 -0.00036 0.00000 -0.03376 -0.03372 4.54302 R14 2.07937 0.00020 0.00000 -0.00016 -0.00016 2.07921 R15 2.07405 0.00103 0.00000 0.00385 0.00386 2.07791 R16 4.46810 0.00076 0.00000 0.00451 0.00454 4.47265 R17 4.56757 -0.00016 0.00000 -0.02512 -0.02513 4.54244 R18 2.07781 -0.00026 0.00000 -0.00122 -0.00122 2.07659 R19 2.07765 0.00017 0.00000 0.00280 0.00279 2.08044 R20 2.07737 0.00043 0.00000 0.00195 0.00198 2.07935 R21 2.07535 0.00044 0.00000 0.00128 0.00128 2.07663 A1 2.07374 -0.00187 0.00000 -0.00800 -0.00800 2.06575 A2 2.10782 0.00251 0.00000 0.00810 0.00809 2.11591 A3 2.08799 -0.00055 0.00000 0.00018 0.00019 2.08818 A4 2.07024 -0.00122 0.00000 -0.00387 -0.00388 2.06636 A5 2.11323 0.00122 0.00000 0.00170 0.00170 2.11493 A6 2.08568 0.00004 0.00000 0.00279 0.00279 2.08847 A7 2.00798 -0.00027 0.00000 0.00294 0.00286 2.01084 A8 2.08925 0.00096 0.00000 0.00506 0.00500 2.09424 A9 2.09543 -0.00046 0.00000 0.00009 0.00006 2.09549 A10 2.09040 0.00000 0.00000 0.00321 0.00321 2.09361 A11 2.10124 -0.00005 0.00000 -0.00564 -0.00564 2.09560 A12 2.00768 0.00041 0.00000 0.00389 0.00389 2.01157 A13 2.09140 0.00038 0.00000 0.00295 0.00292 2.09432 A14 2.12421 -0.00071 0.00000 -0.00814 -0.00816 2.11606 A15 2.00254 0.00026 0.00000 0.00048 0.00044 2.00299 A16 2.12320 -0.00039 0.00000 -0.00576 -0.00591 2.11729 A17 2.09399 0.00001 0.00000 -0.00007 -0.00020 2.09379 A18 2.00688 -0.00001 0.00000 -0.00398 -0.00412 2.00276 D1 0.01912 -0.00033 0.00000 -0.01979 -0.01981 -0.00069 D2 -2.94228 -0.00060 0.00000 -0.02399 -0.02401 -2.96629 D3 2.98341 0.00017 0.00000 -0.01802 -0.01806 2.96536 D4 0.02201 -0.00010 0.00000 -0.02222 -0.02225 -0.00024 D5 -2.92711 -0.00087 0.00000 -0.02232 -0.02231 -2.94941 D6 0.61407 -0.00073 0.00000 -0.00863 -0.00866 0.60541 D7 0.03575 -0.00050 0.00000 -0.02134 -0.02134 0.01441 D8 -2.70626 -0.00035 0.00000 -0.00765 -0.00769 -2.71395 D9 -0.56704 -0.00073 0.00000 -0.03426 -0.03428 -0.60133 D10 2.95531 0.00048 0.00000 -0.00306 -0.00308 2.95223 D11 2.75630 -0.00087 0.00000 -0.03782 -0.03785 2.71845 D12 -0.00452 0.00034 0.00000 -0.00662 -0.00665 -0.01117 D13 0.09193 -0.00119 0.00000 -0.08492 -0.08494 0.00699 D14 -2.60007 -0.00219 0.00000 -0.08963 -0.08963 -2.68970 D15 2.76748 -0.00070 0.00000 -0.06455 -0.06453 2.70295 D16 0.07549 -0.00171 0.00000 -0.06926 -0.06923 0.00626 Item Value Threshold Converged? Maximum Force 0.005073 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.163857 0.001800 NO RMS Displacement 0.053291 0.001200 NO Predicted change in Energy=-4.480340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865137 0.628476 -0.300825 2 6 0 -0.916754 2.019008 -0.173033 3 1 0 -1.757761 0.104077 -0.678112 4 1 0 -1.847503 2.536890 -0.455040 5 6 0 1.380221 2.227029 -1.599722 6 1 0 2.238440 2.777810 -1.186655 7 1 0 0.720145 2.812201 -2.256188 8 6 0 1.436452 0.851024 -1.722689 9 1 0 2.337177 0.307065 -1.401135 10 1 0 0.825658 0.340240 -2.481050 11 6 0 0.325096 -0.059824 -0.164277 12 1 0 0.381303 -1.120970 -0.444206 13 1 0 1.097678 0.271043 0.546827 14 6 0 0.221236 2.755399 0.094852 15 1 0 1.022354 2.357261 0.735516 16 1 0 0.197192 3.851188 0.015739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397346 0.000000 3 H 1.101870 2.151594 0.000000 4 H 2.151946 1.101827 2.444666 0.000000 5 C 3.046988 2.711975 3.899130 3.438679 0.000000 6 H 3.877696 3.399774 4.834986 4.157913 1.100239 7 H 3.332449 2.765525 3.995532 3.148452 1.099579 8 C 2.714505 3.050115 3.442683 3.903004 1.382632 9 H 3.401294 3.876474 4.163230 4.835159 2.154405 10 H 2.774031 3.343831 3.159179 4.009461 2.155052 11 C 1.381686 2.421531 2.151553 3.398184 2.898876 12 H 2.152844 3.408512 2.476096 4.283415 3.679966 13 H 2.167698 2.762520 3.111573 3.848622 2.917770 14 C 2.420861 1.381686 3.397559 2.151699 2.119906 15 H 2.761399 2.167952 3.847626 3.112197 2.366086 16 H 3.408024 2.152532 4.283002 2.475841 2.578210 6 7 8 9 10 6 H 0.000000 7 H 1.857499 0.000000 8 C 2.154767 2.154978 0.000000 9 H 2.482002 3.101873 1.100270 0.000000 10 H 3.100510 2.484409 1.099582 1.857958 0.000000 11 C 3.571878 3.575008 2.119766 2.390166 2.403757 12 H 4.381858 4.343723 2.576164 2.603928 2.545844 13 H 3.254256 3.802224 2.366822 2.309157 3.040858 14 C 2.389953 2.404064 2.899456 3.565041 3.582399 15 H 2.313107 3.041149 2.912558 3.239959 3.801757 16 H 2.600882 2.552377 3.682238 4.375829 4.353812 11 12 13 14 15 11 C 0.000000 12 H 1.098887 0.000000 13 H 1.100920 1.852846 0.000000 14 C 2.829030 3.916943 2.672912 0.000000 15 H 2.671721 3.728375 2.096088 1.100343 0.000000 16 H 3.917241 4.996779 3.729661 1.098904 1.852239 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.251786 0.705725 -0.286397 2 6 0 1.260463 -0.691593 -0.285400 3 1 0 1.839140 1.232207 -1.055779 4 1 0 1.853574 -1.212416 -1.054157 5 6 0 -1.451321 -0.700092 -0.254340 6 1 0 -1.992523 -1.257078 0.525014 7 1 0 -1.291538 -1.246447 -1.195105 8 6 0 -1.462370 0.682488 -0.249611 9 1 0 -2.007099 1.224849 0.537605 10 1 0 -1.317286 1.237817 -1.187503 11 6 0 0.375148 1.417285 0.509997 12 1 0 0.256613 2.500117 0.365159 13 1 0 0.082035 1.050420 1.505748 14 6 0 0.392391 -1.411691 0.512701 15 1 0 0.091643 -1.045645 1.505835 16 1 0 0.288860 -2.496555 0.371483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779166 3.8551765 2.4520214 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1883344161 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111658005985 A.U. after 16 cycles Convg = 0.3663D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085847 -0.000356371 -0.000088852 2 6 0.000145342 0.000203049 0.000125890 3 1 0.000025012 -0.000026958 -0.000089810 4 1 0.000003444 0.000018043 -0.000013402 5 6 0.000185124 0.000126347 -0.000285304 6 1 -0.000002634 -0.000011506 0.000103252 7 1 -0.000079109 -0.000054034 -0.000018847 8 6 0.000123415 0.000041816 -0.000097972 9 1 0.000050005 -0.000009273 -0.000092759 10 1 -0.000162108 0.000012264 0.000132079 11 6 -0.000004390 -0.000010378 0.000166328 12 1 -0.000000472 -0.000009598 0.000056835 13 1 -0.000081466 -0.000035002 -0.000033958 14 6 -0.000275258 0.000223120 -0.000090500 15 1 0.000103225 -0.000120763 0.000256464 16 1 0.000055718 0.000009243 -0.000029443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356371 RMS 0.000123571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000505942 RMS 0.000176898 Search for a saddle point. Step number 27 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.19866 0.00854 0.01012 0.01144 0.02006 Eigenvalues --- 0.02551 0.02864 0.03248 0.03911 0.04187 Eigenvalues --- 0.04875 0.06036 0.06606 0.09283 0.10034 Eigenvalues --- 0.10094 0.10365 0.10850 0.11027 0.11261 Eigenvalues --- 0.12944 0.14617 0.15121 0.16873 0.21215 Eigenvalues --- 0.27695 0.38634 0.39106 0.40424 0.40766 Eigenvalues --- 0.41143 0.41261 0.41759 0.41888 0.42477 Eigenvalues --- 0.46354 0.52689 0.65260 0.74735 0.78729 Eigenvalues --- 1.06278 1.735341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D14 D15 D6 D8 1 0.48780 -0.37781 0.31125 -0.30924 -0.28912 D9 D11 R16 R1 R10 1 0.28884 0.25769 0.21837 0.16773 -0.13247 RFO step: Lambda0=1.004141149D-06 Lambda=-8.21139662D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00545992 RMS(Int)= 0.00001679 Iteration 2 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64060 0.00040 0.00000 0.00042 0.00042 2.64102 R2 2.08223 0.00002 0.00000 -0.00008 -0.00008 2.08216 R3 5.24216 0.00010 0.00000 -0.01870 -0.01870 5.22346 R4 2.61101 -0.00008 0.00000 0.00040 0.00040 2.61141 R5 2.08215 0.00001 0.00000 0.00006 0.00006 2.08221 R6 5.22609 0.00022 0.00000 -0.00265 -0.00265 5.22344 R7 2.61101 -0.00005 0.00000 0.00037 0.00037 2.61138 R8 2.07915 0.00003 0.00000 -0.00001 -0.00001 2.07914 R9 2.07790 0.00011 0.00000 -0.00010 -0.00010 2.07781 R10 2.61280 -0.00001 0.00000 0.00061 0.00061 2.61341 R11 4.00604 -0.00009 0.00000 -0.00145 -0.00145 4.00460 R12 4.47125 0.00029 0.00000 0.00607 0.00607 4.47732 R13 4.54302 -0.00029 0.00000 -0.00576 -0.00576 4.53727 R14 2.07921 0.00002 0.00000 -0.00018 -0.00018 2.07903 R15 2.07791 0.00017 0.00000 0.00023 0.00024 2.07814 R16 4.47265 0.00051 0.00000 0.00371 0.00371 4.47636 R17 4.54244 -0.00042 0.00000 -0.00368 -0.00368 4.53876 R18 2.07659 -0.00001 0.00000 0.00004 0.00004 2.07663 R19 2.08044 -0.00031 0.00000 -0.00072 -0.00072 2.07971 R20 2.07935 0.00014 0.00000 0.00070 0.00070 2.08004 R21 2.07663 0.00001 0.00000 0.00014 0.00014 2.07677 A1 2.06575 0.00010 0.00000 0.00118 0.00118 2.06693 A2 2.11591 -0.00007 0.00000 -0.00139 -0.00139 2.11452 A3 2.08818 -0.00003 0.00000 -0.00003 -0.00003 2.08814 A4 2.06636 -0.00006 0.00000 -0.00003 -0.00003 2.06633 A5 2.11493 0.00016 0.00000 0.00048 0.00048 2.11541 A6 2.08847 -0.00008 0.00000 -0.00060 -0.00060 2.08787 A7 2.01084 0.00016 0.00000 0.00130 0.00130 2.01214 A8 2.09424 0.00011 0.00000 -0.00028 -0.00028 2.09396 A9 2.09549 -0.00027 0.00000 -0.00093 -0.00093 2.09455 A10 2.09361 0.00012 0.00000 0.00057 0.00057 2.09418 A11 2.09560 -0.00030 0.00000 -0.00098 -0.00098 2.09462 A12 2.01157 0.00010 0.00000 0.00049 0.00049 2.01206 A13 2.09432 0.00001 0.00000 0.00008 0.00008 2.09440 A14 2.11606 0.00013 0.00000 0.00067 0.00067 2.11673 A15 2.00299 -0.00002 0.00000 -0.00065 -0.00065 2.00234 A16 2.11729 -0.00006 0.00000 -0.00013 -0.00013 2.11716 A17 2.09379 0.00011 0.00000 0.00013 0.00013 2.09392 A18 2.00276 0.00001 0.00000 -0.00095 -0.00095 2.00181 D1 -0.00069 -0.00004 0.00000 0.00179 0.00179 0.00110 D2 -2.96629 -0.00016 0.00000 0.00279 0.00279 -2.96350 D3 2.96536 0.00000 0.00000 0.00024 0.00024 2.96560 D4 -0.00024 -0.00012 0.00000 0.00124 0.00124 0.00099 D5 -2.94941 -0.00007 0.00000 -0.00153 -0.00153 -2.95094 D6 0.60541 -0.00040 0.00000 -0.00167 -0.00167 0.60374 D7 0.01441 -0.00002 0.00000 -0.00298 -0.00298 0.01143 D8 -2.71395 -0.00035 0.00000 -0.00312 -0.00312 -2.71707 D9 -0.60133 0.00019 0.00000 -0.00478 -0.00478 -0.60611 D10 2.95223 0.00002 0.00000 -0.00188 -0.00188 2.95035 D11 2.71845 0.00007 0.00000 -0.00383 -0.00383 2.71462 D12 -0.01117 -0.00010 0.00000 -0.00093 -0.00093 -0.01210 D13 0.00699 -0.00014 0.00000 -0.00663 -0.00663 0.00035 D14 -2.68970 0.00002 0.00000 -0.00695 -0.00695 -2.69666 D15 2.70295 -0.00008 0.00000 -0.00609 -0.00609 2.69686 D16 0.00626 0.00008 0.00000 -0.00641 -0.00641 -0.00015 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.019699 0.001800 NO RMS Displacement 0.005450 0.001200 NO Predicted change in Energy=-3.603715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864005 0.627385 -0.301913 2 6 0 -0.916389 2.018146 -0.174490 3 1 0 -1.754423 0.101642 -0.682409 4 1 0 -1.846785 2.535626 -0.458515 5 6 0 1.381626 2.226959 -1.597773 6 1 0 2.241927 2.773744 -1.183736 7 1 0 0.722598 2.814805 -2.252815 8 6 0 1.433323 0.850732 -1.723828 9 1 0 2.334442 0.303251 -1.409772 10 1 0 0.815234 0.343935 -2.479126 11 6 0 0.327247 -0.058937 -0.162179 12 1 0 0.385643 -1.120502 -0.440141 13 1 0 1.098362 0.273762 0.549069 14 6 0 0.220792 2.755775 0.094437 15 1 0 1.019759 2.360116 0.739937 16 1 0 0.196444 3.851480 0.013258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397568 0.000000 3 H 1.101829 2.152503 0.000000 4 H 2.152153 1.101858 2.446005 0.000000 5 C 3.046433 2.711128 3.897393 3.437415 0.000000 6 H 3.877020 3.400657 4.833454 4.159352 1.100235 7 H 3.332887 2.764124 3.995380 3.146297 1.099527 8 C 2.710986 3.047040 3.436192 3.898588 1.382954 9 H 3.400365 3.877459 4.157947 4.834361 2.154960 10 H 2.764136 3.333594 3.144842 3.996589 2.154847 11 C 1.381899 2.420961 2.151691 3.397938 2.897925 12 H 2.153099 3.408367 2.476330 4.283847 3.679347 13 H 2.167973 2.761455 3.112000 3.847746 2.916188 14 C 2.421554 1.381883 3.398439 2.151533 2.119141 15 H 2.763399 2.168361 3.849657 3.111939 2.369297 16 H 3.408618 2.152850 4.283821 2.475646 2.576654 6 7 8 9 10 6 H 0.000000 7 H 1.858219 0.000000 8 C 2.154881 2.154655 0.000000 9 H 2.482536 3.101075 1.100173 0.000000 10 H 3.101203 2.482941 1.099707 1.858271 0.000000 11 C 3.568426 3.575676 2.118880 2.390921 2.401808 12 H 4.377657 4.345799 2.575122 2.600977 2.546878 13 H 3.249656 3.801139 2.368788 2.316424 3.042212 14 C 2.391451 2.401018 2.899225 3.570019 3.576809 15 H 2.316313 3.041647 2.918803 3.252742 3.803838 16 H 2.603519 2.546885 3.681280 4.380180 4.347154 11 12 13 14 15 11 C 0.000000 12 H 1.098906 0.000000 13 H 1.100537 1.852155 0.000000 14 C 2.828390 3.916437 2.671556 0.000000 15 H 2.673051 3.729529 2.096541 1.100712 0.000000 16 H 3.916535 4.996196 3.728353 1.098977 1.852047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.252276 0.703614 -0.286701 2 6 0 1.257776 -0.693943 -0.286539 3 1 0 1.837501 1.230331 -1.057485 4 1 0 1.848179 -1.215650 -1.056825 5 6 0 -1.453131 -0.696502 -0.252050 6 1 0 -1.996677 -1.248180 0.529440 7 1 0 -1.295099 -1.245954 -1.191246 8 6 0 -1.458436 0.686442 -0.252254 9 1 0 -2.005827 1.234338 0.529126 10 1 0 -1.304469 1.236969 -1.191705 11 6 0 0.378191 1.415161 0.512874 12 1 0 0.261695 2.498621 0.370971 13 1 0 0.085321 1.047098 1.507830 14 6 0 0.389008 -1.413208 0.511897 15 1 0 0.093435 -1.049427 1.507822 16 1 0 0.281830 -2.497533 0.368711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762330 3.8589304 2.4543839 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2009433654 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655184912 A.U. after 11 cycles Convg = 0.8242D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080771 0.000204276 0.000088169 2 6 -0.000081180 -0.000178705 -0.000027992 3 1 -0.000011372 0.000040286 0.000029570 4 1 0.000003327 -0.000013551 -0.000026521 5 6 0.000020406 0.000032256 0.000064848 6 1 -0.000025698 0.000009767 0.000012442 7 1 -0.000014993 0.000042191 -0.000081982 8 6 -0.000107483 -0.000037492 0.000055316 9 1 0.000025211 -0.000017518 -0.000002530 10 1 0.000042934 0.000031483 0.000009601 11 6 0.000011434 -0.000122709 -0.000220537 12 1 -0.000040092 -0.000024911 0.000032614 13 1 0.000059895 0.000084258 0.000116676 14 6 0.000051378 0.000084609 -0.000008081 15 1 -0.000006887 -0.000110675 -0.000030854 16 1 -0.000007651 -0.000023565 -0.000010740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220537 RMS 0.000072069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183093 RMS 0.000057749 Search for a saddle point. Step number 28 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.19961 0.00793 0.01082 0.01236 0.01989 Eigenvalues --- 0.02418 0.02838 0.03317 0.03791 0.04190 Eigenvalues --- 0.04896 0.06046 0.06559 0.09261 0.10033 Eigenvalues --- 0.10113 0.10364 0.10839 0.11020 0.11286 Eigenvalues --- 0.12960 0.14611 0.15188 0.16903 0.21222 Eigenvalues --- 0.27851 0.38646 0.39123 0.40427 0.40770 Eigenvalues --- 0.41149 0.41258 0.41777 0.41895 0.42475 Eigenvalues --- 0.46640 0.52576 0.65253 0.74667 0.78746 Eigenvalues --- 1.06452 1.740231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D14 D15 D6 D8 1 0.47456 -0.37846 0.31894 -0.29988 -0.28846 D9 D11 R16 R1 R10 1 0.28412 0.25579 0.23201 0.16635 -0.13286 RFO step: Lambda0=6.910928835D-08 Lambda=-1.06892531D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098636 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64102 -0.00018 0.00000 -0.00033 -0.00033 2.64069 R2 2.08216 -0.00002 0.00000 0.00004 0.00004 2.08219 R3 5.22346 -0.00001 0.00000 0.00076 0.00076 5.22422 R4 2.61141 0.00005 0.00000 -0.00001 -0.00001 2.61140 R5 2.08221 0.00000 0.00000 -0.00004 -0.00004 2.08217 R6 5.22344 0.00005 0.00000 -0.00064 -0.00064 5.22279 R7 2.61138 -0.00003 0.00000 0.00002 0.00002 2.61140 R8 2.07914 -0.00001 0.00000 -0.00001 -0.00001 2.07913 R9 2.07781 0.00003 0.00000 -0.00004 -0.00004 2.07777 R10 2.61341 0.00002 0.00000 -0.00002 -0.00002 2.61338 R11 4.00460 -0.00017 0.00000 -0.00007 -0.00007 4.00453 R12 4.47732 -0.00001 0.00000 -0.00022 -0.00022 4.47710 R13 4.53727 0.00007 0.00000 0.00057 0.00057 4.53784 R14 2.07903 0.00003 0.00000 0.00008 0.00008 2.07910 R15 2.07814 -0.00004 0.00000 0.00009 0.00009 2.07823 R16 4.47636 0.00001 0.00000 -0.00049 -0.00049 4.47587 R17 4.53876 -0.00001 0.00000 -0.00018 -0.00018 4.53858 R18 2.07663 0.00001 0.00000 -0.00001 -0.00001 2.07662 R19 2.07971 0.00014 0.00000 0.00031 0.00031 2.08003 R20 2.08004 0.00002 0.00000 -0.00003 -0.00003 2.08002 R21 2.07677 -0.00002 0.00000 -0.00012 -0.00012 2.07665 A1 2.06693 -0.00008 0.00000 -0.00070 -0.00070 2.06623 A2 2.11452 0.00010 0.00000 0.00080 0.00080 2.11532 A3 2.08814 -0.00001 0.00000 -0.00007 -0.00007 2.08807 A4 2.06633 0.00002 0.00000 0.00005 0.00005 2.06638 A5 2.11541 -0.00007 0.00000 -0.00037 -0.00037 2.11504 A6 2.08787 0.00005 0.00000 0.00036 0.00036 2.08823 A7 2.01214 -0.00001 0.00000 -0.00024 -0.00024 2.01190 A8 2.09396 0.00003 0.00000 0.00013 0.00013 2.09409 A9 2.09455 0.00002 0.00000 0.00024 0.00024 2.09480 A10 2.09418 0.00001 0.00000 0.00017 0.00017 2.09435 A11 2.09462 -0.00003 0.00000 -0.00009 -0.00009 2.09453 A12 2.01206 0.00000 0.00000 -0.00005 -0.00005 2.01202 A13 2.09440 -0.00001 0.00000 -0.00036 -0.00036 2.09404 A14 2.11673 -0.00007 0.00000 -0.00034 -0.00034 2.11639 A15 2.00234 0.00006 0.00000 0.00027 0.00027 2.00260 A16 2.11716 -0.00013 0.00000 -0.00075 -0.00075 2.11641 A17 2.09392 0.00005 0.00000 0.00024 0.00024 2.09416 A18 2.00181 0.00008 0.00000 0.00070 0.00070 2.00251 D1 0.00110 -0.00003 0.00000 -0.00199 -0.00199 -0.00089 D2 -2.96350 -0.00006 0.00000 -0.00229 -0.00229 -2.96580 D3 2.96560 -0.00001 0.00000 -0.00182 -0.00182 2.96378 D4 0.00099 -0.00004 0.00000 -0.00212 -0.00212 -0.00113 D5 -2.95094 -0.00006 0.00000 -0.00013 -0.00013 -2.95107 D6 0.60374 0.00001 0.00000 0.00106 0.00106 0.60479 D7 0.01143 -0.00005 0.00000 -0.00001 -0.00001 0.01142 D8 -2.71707 0.00002 0.00000 0.00117 0.00117 -2.71590 D9 -0.60611 0.00005 0.00000 0.00205 0.00205 -0.60406 D10 2.95035 0.00002 0.00000 0.00135 0.00135 2.95170 D11 2.71462 0.00002 0.00000 0.00177 0.00177 2.71640 D12 -0.01210 -0.00001 0.00000 0.00108 0.00108 -0.01103 D13 0.00035 -0.00005 0.00000 -0.00031 -0.00031 0.00004 D14 -2.69666 0.00001 0.00000 -0.00039 -0.00039 -2.69704 D15 2.69686 0.00003 0.00000 -0.00004 -0.00004 2.69682 D16 -0.00015 0.00008 0.00000 -0.00011 -0.00011 -0.00026 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003609 0.001800 NO RMS Displacement 0.000987 0.001200 YES Predicted change in Energy=-4.999441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863656 0.627558 -0.301414 2 6 0 -0.916271 2.018242 -0.175151 3 1 0 -1.754751 0.101900 -0.680500 4 1 0 -1.846440 2.535448 -0.460337 5 6 0 1.381455 2.227325 -1.597950 6 1 0 2.241357 2.774469 -1.183580 7 1 0 0.722522 2.815136 -2.253087 8 6 0 1.433509 0.851106 -1.723804 9 1 0 2.334655 0.303702 -1.409550 10 1 0 0.815562 0.344117 -2.479158 11 6 0 0.327379 -0.059284 -0.162445 12 1 0 0.384508 -1.121099 -0.439690 13 1 0 1.098910 0.273300 0.548663 14 6 0 0.220840 2.755734 0.094491 15 1 0 1.019406 2.358844 0.739708 16 1 0 0.196810 3.851419 0.013809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397394 0.000000 3 H 1.101850 2.151927 0.000000 4 H 2.152014 1.101838 2.445206 0.000000 5 C 3.046438 2.710649 3.898069 3.436336 0.000000 6 H 3.876667 3.399915 4.833694 4.158160 1.100228 7 H 3.333240 2.763784 3.996444 3.145114 1.099508 8 C 2.711113 3.046637 3.437266 3.897617 1.382942 9 H 3.400300 3.877100 4.158784 4.833554 2.155089 10 H 2.764540 3.333225 3.146483 3.995475 2.154817 11 C 1.381893 2.421351 2.151657 3.398067 2.898333 12 H 2.152867 3.408440 2.475913 4.283443 3.680681 13 H 2.167901 2.762188 3.111848 3.848438 2.916504 14 C 2.421158 1.381891 3.398000 2.151744 2.119104 15 H 2.761740 2.167908 3.847952 3.111972 2.369181 16 H 3.408407 2.152951 4.283638 2.476179 2.576593 6 7 8 9 10 6 H 0.000000 7 H 1.858052 0.000000 8 C 2.154945 2.154776 0.000000 9 H 2.482833 3.101262 1.100214 0.000000 10 H 3.101295 2.483083 1.099753 1.858316 0.000000 11 C 3.568779 3.576201 2.119003 2.390855 2.401711 12 H 4.379122 4.347023 2.576614 2.602644 2.547959 13 H 3.249877 3.801631 2.368527 2.315726 3.041875 14 C 2.390880 2.401319 2.899029 3.569708 3.576767 15 H 2.316234 3.041901 2.917815 3.251584 3.802864 16 H 2.602639 2.547365 3.681114 4.379798 4.347287 11 12 13 14 15 11 C 0.000000 12 H 1.098899 0.000000 13 H 1.100702 1.852447 0.000000 14 C 2.828726 3.916883 2.672033 0.000000 15 H 2.672101 3.728817 2.095785 1.100697 0.000000 16 H 3.916850 4.996682 3.728645 1.098915 1.852397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.253999 0.700378 -0.286376 2 6 0 1.255723 -0.697016 -0.286908 3 1 0 1.841754 1.225231 -1.056536 4 1 0 1.844028 -1.219974 -1.057919 5 6 0 -1.454699 -0.693379 -0.252001 6 1 0 -1.999030 -1.243928 0.529727 7 1 0 -1.298178 -1.243432 -1.191076 8 6 0 -1.456877 0.689561 -0.252241 9 1 0 -2.002821 1.238901 0.529194 10 1 0 -1.301786 1.239648 -1.191820 11 6 0 0.381492 1.414830 0.512323 12 1 0 0.269057 2.498664 0.370047 13 1 0 0.087392 1.047899 1.507517 14 6 0 0.385737 -1.413893 0.512364 15 1 0 0.091388 -1.047883 1.507818 16 1 0 0.275946 -2.498013 0.370086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759624 3.8592879 2.4544155 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2019177404 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654807925 A.U. after 11 cycles Convg = 0.3807D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058555 -0.000015129 -0.000020876 2 6 0.000005641 -0.000017436 0.000067636 3 1 0.000002658 -0.000006527 -0.000015737 4 1 -0.000002380 0.000003777 0.000009020 5 6 0.000055049 0.000026719 0.000096369 6 1 0.000006565 -0.000000845 -0.000000562 7 1 -0.000036700 0.000025624 -0.000088622 8 6 -0.000115946 -0.000088698 0.000003175 9 1 0.000004024 0.000010640 -0.000010860 10 1 0.000063399 0.000042143 0.000025572 11 6 0.000010458 -0.000001236 -0.000029672 12 1 0.000017090 -0.000002651 -0.000002362 13 1 0.000014399 0.000028400 0.000031849 14 6 0.000001138 0.000043455 -0.000065593 15 1 0.000020430 -0.000041024 0.000011031 16 1 0.000012731 -0.000007211 -0.000010368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115946 RMS 0.000038841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114453 RMS 0.000036089 Search for a saddle point. Step number 29 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.20039 0.00876 0.01067 0.01443 0.01980 Eigenvalues --- 0.02276 0.02774 0.03281 0.03793 0.04389 Eigenvalues --- 0.04905 0.06117 0.06534 0.09228 0.10016 Eigenvalues --- 0.10177 0.10374 0.10835 0.11054 0.11318 Eigenvalues --- 0.13094 0.14639 0.15312 0.16740 0.21327 Eigenvalues --- 0.27695 0.38678 0.39148 0.40431 0.40768 Eigenvalues --- 0.41138 0.41273 0.41788 0.41902 0.42515 Eigenvalues --- 0.46643 0.52734 0.65306 0.74606 0.78704 Eigenvalues --- 1.06515 1.748181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D14 D15 D6 D8 1 0.46790 -0.37411 0.32589 -0.31108 -0.30456 D9 R16 D11 R1 R3 1 0.25710 0.24819 0.23399 0.16852 0.13860 RFO step: Lambda0=4.486910118D-08 Lambda=-2.08397547D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037122 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64069 0.00000 0.00000 0.00012 0.00012 2.64082 R2 2.08219 0.00001 0.00000 -0.00001 -0.00001 2.08219 R3 5.22422 -0.00003 0.00000 0.00123 0.00123 5.22545 R4 2.61140 0.00003 0.00000 -0.00002 -0.00002 2.61138 R5 2.08217 0.00000 0.00000 0.00001 0.00001 2.08219 R6 5.22279 0.00001 0.00000 0.00072 0.00072 5.22352 R7 2.61140 0.00001 0.00000 -0.00004 -0.00004 2.61136 R8 2.07913 0.00000 0.00000 -0.00001 -0.00001 2.07912 R9 2.07777 0.00006 0.00000 0.00014 0.00014 2.07791 R10 2.61338 0.00004 0.00000 -0.00001 -0.00001 2.61337 R11 4.00453 -0.00003 0.00000 0.00031 0.00031 4.00484 R12 4.47710 -0.00003 0.00000 -0.00061 -0.00061 4.47650 R13 4.53784 0.00004 0.00000 0.00051 0.00051 4.53835 R14 2.07910 -0.00001 0.00000 0.00000 0.00000 2.07911 R15 2.07823 -0.00009 0.00000 -0.00016 -0.00016 2.07808 R16 4.47587 -0.00004 0.00000 0.00000 0.00000 4.47587 R17 4.53858 0.00005 0.00000 0.00055 0.00055 4.53912 R18 2.07662 0.00000 0.00000 0.00000 0.00000 2.07662 R19 2.08003 0.00006 0.00000 0.00002 0.00002 2.08005 R20 2.08002 0.00005 0.00000 0.00003 0.00003 2.08005 R21 2.07665 -0.00001 0.00000 -0.00003 -0.00003 2.07662 A1 2.06623 0.00006 0.00000 0.00016 0.00016 2.06639 A2 2.11532 -0.00011 0.00000 -0.00025 -0.00025 2.11507 A3 2.08807 0.00005 0.00000 0.00008 0.00008 2.08815 A4 2.06638 0.00003 0.00000 -0.00004 -0.00004 2.06634 A5 2.11504 -0.00006 0.00000 0.00009 0.00009 2.11513 A6 2.08823 0.00002 0.00000 -0.00008 -0.00008 2.08815 A7 2.01190 0.00001 0.00000 0.00006 0.00006 2.01196 A8 2.09409 0.00000 0.00000 0.00009 0.00009 2.09418 A9 2.09480 -0.00002 0.00000 -0.00008 -0.00008 2.09471 A10 2.09435 -0.00002 0.00000 -0.00017 -0.00017 2.09418 A11 2.09453 0.00002 0.00000 0.00005 0.00005 2.09458 A12 2.01202 -0.00001 0.00000 -0.00002 -0.00002 2.01200 A13 2.09404 0.00004 0.00000 0.00020 0.00020 2.09423 A14 2.11639 -0.00005 0.00000 -0.00002 -0.00002 2.11636 A15 2.00260 0.00001 0.00000 -0.00005 -0.00005 2.00255 A16 2.11641 -0.00005 0.00000 0.00001 0.00001 2.11642 A17 2.09416 0.00003 0.00000 0.00010 0.00010 2.09425 A18 2.00251 0.00001 0.00000 0.00001 0.00001 2.00251 D1 -0.00089 0.00002 0.00000 0.00038 0.00038 -0.00051 D2 -2.96580 0.00004 0.00000 0.00062 0.00062 -2.96518 D3 2.96378 0.00000 0.00000 0.00033 0.00033 2.96410 D4 -0.00113 0.00003 0.00000 0.00056 0.00056 -0.00057 D5 -2.95107 0.00001 0.00000 0.00009 0.00009 -2.95098 D6 0.60479 0.00004 0.00000 -0.00024 -0.00024 0.60456 D7 0.01142 0.00000 0.00000 0.00004 0.00004 0.01146 D8 -2.71590 0.00003 0.00000 -0.00028 -0.00028 -2.71619 D9 -0.60406 -0.00002 0.00000 0.00002 0.00002 -0.60404 D10 2.95170 -0.00002 0.00000 -0.00029 -0.00029 2.95141 D11 2.71640 0.00000 0.00000 0.00026 0.00026 2.71665 D12 -0.01103 0.00000 0.00000 -0.00005 -0.00005 -0.01108 D13 0.00004 -0.00001 0.00000 0.00003 0.00003 0.00007 D14 -2.69704 0.00002 0.00000 0.00039 0.00039 -2.69665 D15 2.69682 -0.00001 0.00000 0.00021 0.00021 2.69703 D16 -0.00026 0.00003 0.00000 0.00057 0.00057 0.00031 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-8.176793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,10) 2.7645 -DE/DX = 0.0 ! ! R4 R(1,11) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,7) 2.7638 -DE/DX = 0.0 ! ! R7 R(2,14) 1.3819 -DE/DX = 0.0 ! ! R8 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0995 -DE/DX = 0.0001 ! ! R10 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R11 R(5,14) 2.1191 -DE/DX = 0.0 ! ! R12 R(5,15) 2.3692 -DE/DX = 0.0 ! ! R13 R(7,14) 2.4013 -DE/DX = 0.0 ! ! R14 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0998 -DE/DX = -0.0001 ! ! R16 R(8,13) 2.3685 -DE/DX = 0.0 ! ! R17 R(10,11) 2.4017 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R19 R(11,13) 1.1007 -DE/DX = 0.0001 ! ! R20 R(14,15) 1.1007 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3863 -DE/DX = 0.0001 ! ! A2 A(2,1,11) 121.1987 -DE/DX = -0.0001 ! ! A3 A(3,1,11) 119.6376 -DE/DX = 0.0001 ! ! A4 A(1,2,4) 118.3951 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.1827 -DE/DX = -0.0001 ! ! A6 A(4,2,14) 119.6468 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.2733 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9828 -DE/DX = 0.0 ! ! A9 A(7,5,8) 120.023 -DE/DX = 0.0 ! ! A10 A(5,8,9) 119.9974 -DE/DX = 0.0 ! ! A11 A(5,8,10) 120.0077 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.28 -DE/DX = 0.0 ! ! A13 A(1,11,12) 119.9796 -DE/DX = 0.0 ! ! A14 A(1,11,13) 121.2601 -DE/DX = -0.0001 ! ! A15 A(12,11,13) 114.7407 -DE/DX = 0.0 ! ! A16 A(2,14,15) 121.2613 -DE/DX = 0.0 ! ! A17 A(2,14,16) 119.9865 -DE/DX = 0.0 ! ! A18 A(15,14,16) 114.7351 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.051 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -169.9276 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 169.8119 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) -0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) -169.0837 -DE/DX = 0.0 ! ! D6 D(2,1,11,13) 34.6522 -DE/DX = 0.0 ! ! D7 D(3,1,11,12) 0.6544 -DE/DX = 0.0 ! ! D8 D(3,1,11,13) -155.6098 -DE/DX = 0.0 ! ! D9 D(1,2,14,15) -34.6102 -DE/DX = 0.0 ! ! D10 D(1,2,14,16) 169.1201 -DE/DX = 0.0 ! ! D11 D(4,2,14,15) 155.638 -DE/DX = 0.0 ! ! D12 D(4,2,14,16) -0.6318 -DE/DX = 0.0 ! ! D13 D(6,5,8,9) 0.0023 -DE/DX = 0.0 ! ! D14 D(6,5,8,10) -154.5291 -DE/DX = 0.0 ! ! D15 D(7,5,8,9) 154.5166 -DE/DX = 0.0 ! ! D16 D(7,5,8,10) -0.0149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863656 0.627558 -0.301414 2 6 0 -0.916271 2.018242 -0.175151 3 1 0 -1.754751 0.101900 -0.680500 4 1 0 -1.846440 2.535448 -0.460337 5 6 0 1.381455 2.227325 -1.597950 6 1 0 2.241357 2.774469 -1.183580 7 1 0 0.722522 2.815136 -2.253087 8 6 0 1.433509 0.851106 -1.723804 9 1 0 2.334655 0.303702 -1.409550 10 1 0 0.815562 0.344117 -2.479158 11 6 0 0.327379 -0.059284 -0.162445 12 1 0 0.384508 -1.121099 -0.439690 13 1 0 1.098910 0.273300 0.548663 14 6 0 0.220840 2.755734 0.094491 15 1 0 1.019406 2.358844 0.739708 16 1 0 0.196810 3.851419 0.013809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397394 0.000000 3 H 1.101850 2.151927 0.000000 4 H 2.152014 1.101838 2.445206 0.000000 5 C 3.046438 2.710649 3.898069 3.436336 0.000000 6 H 3.876667 3.399915 4.833694 4.158160 1.100228 7 H 3.333240 2.763784 3.996444 3.145114 1.099508 8 C 2.711113 3.046637 3.437266 3.897617 1.382942 9 H 3.400300 3.877100 4.158784 4.833554 2.155089 10 H 2.764540 3.333225 3.146483 3.995475 2.154817 11 C 1.381893 2.421351 2.151657 3.398067 2.898333 12 H 2.152867 3.408440 2.475913 4.283443 3.680681 13 H 2.167901 2.762188 3.111848 3.848438 2.916504 14 C 2.421158 1.381891 3.398000 2.151744 2.119104 15 H 2.761740 2.167908 3.847952 3.111972 2.369181 16 H 3.408407 2.152951 4.283638 2.476179 2.576593 6 7 8 9 10 6 H 0.000000 7 H 1.858052 0.000000 8 C 2.154945 2.154776 0.000000 9 H 2.482833 3.101262 1.100214 0.000000 10 H 3.101295 2.483083 1.099753 1.858316 0.000000 11 C 3.568779 3.576201 2.119003 2.390855 2.401711 12 H 4.379122 4.347023 2.576614 2.602644 2.547959 13 H 3.249877 3.801631 2.368527 2.315726 3.041875 14 C 2.390880 2.401319 2.899029 3.569708 3.576767 15 H 2.316234 3.041901 2.917815 3.251584 3.802864 16 H 2.602639 2.547365 3.681114 4.379798 4.347287 11 12 13 14 15 11 C 0.000000 12 H 1.098899 0.000000 13 H 1.100702 1.852447 0.000000 14 C 2.828726 3.916883 2.672033 0.000000 15 H 2.672101 3.728817 2.095785 1.100697 0.000000 16 H 3.916850 4.996682 3.728645 1.098915 1.852397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.253999 0.700378 -0.286376 2 6 0 1.255723 -0.697016 -0.286908 3 1 0 1.841754 1.225231 -1.056536 4 1 0 1.844028 -1.219974 -1.057919 5 6 0 -1.454699 -0.693379 -0.252001 6 1 0 -1.999030 -1.243928 0.529727 7 1 0 -1.298178 -1.243432 -1.191076 8 6 0 -1.456877 0.689561 -0.252241 9 1 0 -2.002821 1.238901 0.529194 10 1 0 -1.301786 1.239648 -1.191820 11 6 0 0.381492 1.414830 0.512323 12 1 0 0.269057 2.498664 0.370047 13 1 0 0.087392 1.047899 1.507517 14 6 0 0.385737 -1.413893 0.512364 15 1 0 0.091388 -1.047883 1.507818 16 1 0 0.275946 -2.498013 0.370086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759624 3.8592879 2.4544155 ********************************************************************** 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) Virtual (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 -- -1.36478 -1.17076 -1.10555 -0.89142 -0.80926 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45569 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10688 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16980 0.18787 Alpha virt. eigenvalues -- 0.18945 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21909 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165100 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878572 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878524 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212119 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895403 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891995 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212109 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895357 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891994 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169099 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897649 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890070 0.000000 0.000000 0.000000 14 C 0.000000 4.169109 0.000000 0.000000 15 H 0.000000 0.000000 0.890058 0.000000 16 H 0.000000 0.000000 0.000000 0.897651 Mulliken atomic charges: 1 1 C -0.165190 2 C -0.165100 3 H 0.121428 4 H 0.121476 5 C -0.212119 6 H 0.104597 7 H 0.108005 8 C -0.212109 9 H 0.104643 10 H 0.108006 11 C -0.169099 12 H 0.102351 13 H 0.109930 14 C -0.169109 15 H 0.109942 16 H 0.102349 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043762 2 C -0.043625 5 C 0.000482 8 C 0.000540 11 C 0.043182 14 C 0.043182 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5456 Y= -0.0010 Z= 0.1268 Tot= 0.5601 N-N= 1.422019177404D+02 E-N=-2.092221563120D+02 KE=-5.255009782266D+01 1|1|UNPC-CH-LAPTOP-29|FTS|RAM1|ZDO|C6H10|JW1707|16-Feb-2010|0||# opt=( calcfc,ts,noeigen) freq am1 geom=connectivity||Diels_TS_optfreq9||0,1| C,-0.863656092,0.6275579788,-0.3014139088|C,-0.9162711067,2.0182415223 ,-0.1751513391|H,-1.7547513623,0.1018999491,-0.680499513|H,-1.84643956 15,2.5354478215,-0.4603369897|C,1.381455064,2.2273250766,-1.5979500633 |H,2.2413568686,2.774469441,-1.1835796575|H,0.7225221934,2.8151363619, -2.2530865294|C,1.433508846,0.8511058094,-1.7238035677|H,2.334654894,0 .3037022779,-1.4095504147|H,0.8155620219,0.344117033,-2.4791582713|C,0 .3273794009,-0.0592837982,-0.1624446619|H,0.3845083179,-1.1210988003,- 0.4396903463|H,1.0989097706,0.2732996843,0.5486627301|C,0.2208397187,2 .755733969,0.0944909493|H,1.0194061426,2.3588443086,0.7397075523|H,0.1 968098639,3.8514193251,0.0138085208||Version=IA32W-G09RevA.02|State=1- A|HF=0.1116548|RMSD=3.807e-009|RMSF=3.884e-005|Dipole=0.2073894,0.0145 943,-0.0730521|PG=C01 [X(C6H10)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 14:18:21 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=1/3; 99//99; ----------------- Diels_TS_optfreq9 ----------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\jw1707\My Documents\Year3labs.3\dielsalder\Diels_TS_optfreq9.chk Charge = 0 Multiplicity = 1 C,0,-0.863656092,0.6275579788,-0.3014139088 C,0,-0.9162711067,2.0182415223,-0.1751513391 H,0,-1.7547513623,0.1018999491,-0.680499513 H,0,-1.8464395615,2.5354478215,-0.4603369897 C,0,1.381455064,2.2273250766,-1.5979500633 H,0,2.2413568686,2.774469441,-1.1835796575 H,0,0.7225221934,2.8151363619,-2.2530865294 C,0,1.433508846,0.8511058094,-1.7238035677 H,0,2.334654894,0.3037022779,-1.4095504147 H,0,0.8155620219,0.344117033,-2.4791582713 C,0,0.3273794009,-0.0592837982,-0.1624446619 H,0,0.3845083179,-1.1210988003,-0.4396903463 H,0,1.0989097706,0.2732996843,0.5486627301 C,0,0.2208397187,2.755733969,0.0944909493 H,0,1.0194061426,2.3588443086,0.7397075523 H,0,0.1968098639,3.8514193251,0.0138085208 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,10) 2.7645 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.3819 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(2,7) 2.7638 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.1002 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0995 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R11 R(5,14) 2.1191 calculate D2E/DX2 analytically ! ! R12 R(5,15) 2.3692 calculate D2E/DX2 analytically ! ! R13 R(7,14) 2.4013 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0998 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.3685 calculate D2E/DX2 analytically ! ! R17 R(10,11) 2.4017 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.1007 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1007 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3863 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.1987 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 119.6376 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3951 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.1827 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 119.6468 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.2733 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.9828 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 120.023 calculate D2E/DX2 analytically ! ! A10 A(5,8,9) 119.9974 calculate D2E/DX2 analytically ! ! A11 A(5,8,10) 120.0077 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 115.28 calculate D2E/DX2 analytically ! ! A13 A(1,11,12) 119.9796 calculate D2E/DX2 analytically ! ! A14 A(1,11,13) 121.2601 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 114.7407 calculate D2E/DX2 analytically ! ! A16 A(2,14,15) 121.2613 calculate D2E/DX2 analytically ! ! A17 A(2,14,16) 119.9865 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.7351 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.051 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -169.9276 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) 169.8119 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) -0.0647 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,12) -169.0837 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,13) 34.6522 calculate D2E/DX2 analytically ! ! D7 D(3,1,11,12) 0.6544 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,13) -155.6098 calculate D2E/DX2 analytically ! ! D9 D(1,2,14,15) -34.6102 calculate D2E/DX2 analytically ! ! D10 D(1,2,14,16) 169.1201 calculate D2E/DX2 analytically ! ! D11 D(4,2,14,15) 155.638 calculate D2E/DX2 analytically ! ! D12 D(4,2,14,16) -0.6318 calculate D2E/DX2 analytically ! ! D13 D(6,5,8,9) 0.0023 calculate D2E/DX2 analytically ! ! D14 D(6,5,8,10) -154.5291 calculate D2E/DX2 analytically ! ! D15 D(7,5,8,9) 154.5166 calculate D2E/DX2 analytically ! ! D16 D(7,5,8,10) -0.0149 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 -0.863656 0.627558 -0.301414 2 6 0 -0.916271 2.018242 -0.175151 3 1 0 -1.754751 0.101900 -0.680500 4 1 0 -1.846440 2.535448 -0.460337 5 6 0 1.381455 2.227325 -1.597950 6 1 0 2.241357 2.774469 -1.183580 7 1 0 0.722522 2.815136 -2.253087 8 6 0 1.433509 0.851106 -1.723804 9 1 0 2.334655 0.303702 -1.409550 10 1 0 0.815562 0.344117 -2.479158 11 6 0 0.327379 -0.059284 -0.162445 12 1 0 0.384508 -1.121099 -0.439690 13 1 0 1.098910 0.273300 0.548663 14 6 0 0.220840 2.755734 0.094491 15 1 0 1.019406 2.358844 0.739708 16 1 0 0.196810 3.851419 0.013809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397394 0.000000 3 H 1.101850 2.151927 0.000000 4 H 2.152014 1.101838 2.445206 0.000000 5 C 3.046438 2.710649 3.898069 3.436336 0.000000 6 H 3.876667 3.399915 4.833694 4.158160 1.100228 7 H 3.333240 2.763784 3.996444 3.145114 1.099508 8 C 2.711113 3.046637 3.437266 3.897617 1.382942 9 H 3.400300 3.877100 4.158784 4.833554 2.155089 10 H 2.764540 3.333225 3.146483 3.995475 2.154817 11 C 1.381893 2.421351 2.151657 3.398067 2.898333 12 H 2.152867 3.408440 2.475913 4.283443 3.680681 13 H 2.167901 2.762188 3.111848 3.848438 2.916504 14 C 2.421158 1.381891 3.398000 2.151744 2.119104 15 H 2.761740 2.167908 3.847952 3.111972 2.369181 16 H 3.408407 2.152951 4.283638 2.476179 2.576593 6 7 8 9 10 6 H 0.000000 7 H 1.858052 0.000000 8 C 2.154945 2.154776 0.000000 9 H 2.482833 3.101262 1.100214 0.000000 10 H 3.101295 2.483083 1.099753 1.858316 0.000000 11 C 3.568779 3.576201 2.119003 2.390855 2.401711 12 H 4.379122 4.347023 2.576614 2.602644 2.547959 13 H 3.249877 3.801631 2.368527 2.315726 3.041875 14 C 2.390880 2.401319 2.899029 3.569708 3.576767 15 H 2.316234 3.041901 2.917815 3.251584 3.802864 16 H 2.602639 2.547365 3.681114 4.379798 4.347287 11 12 13 14 15 11 C 0.000000 12 H 1.098899 0.000000 13 H 1.100702 1.852447 0.000000 14 C 2.828726 3.916883 2.672033 0.000000 15 H 2.672101 3.728817 2.095785 1.100697 0.000000 16 H 3.916850 4.996682 3.728645 1.098915 1.852397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.253999 0.700378 -0.286376 2 6 0 1.255723 -0.697016 -0.286908 3 1 0 1.841754 1.225231 -1.056536 4 1 0 1.844028 -1.219974 -1.057919 5 6 0 -1.454699 -0.693379 -0.252001 6 1 0 -1.999030 -1.243928 0.529727 7 1 0 -1.298178 -1.243432 -1.191076 8 6 0 -1.456877 0.689561 -0.252241 9 1 0 -2.002821 1.238901 0.529194 10 1 0 -1.301786 1.239648 -1.191820 11 6 0 0.381492 1.414830 0.512323 12 1 0 0.269057 2.498664 0.370047 13 1 0 0.087392 1.047899 1.507517 14 6 0 0.385737 -1.413893 0.512364 15 1 0 0.091388 -1.047883 1.507818 16 1 0 0.275946 -2.498013 0.370086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759624 3.8592879 2.4544155 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2019177404 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: C:\Documents and Settings\jw1707\M y Documents\Year3labs.3\dielsalder\Diels_TS_optfreq9.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654807925 A.U. after 2 cycles Convg = 0.5250D-09 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.29D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.19D-07 Max=1.55D-06 LinEq1: Iter= 8 NonCon= 15 RMS=4.31D-08 Max=3.32D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.98D-09 Max=3.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (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 -- -1.36478 -1.17076 -1.10555 -0.89142 -0.80926 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45569 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10688 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16980 0.18787 Alpha virt. eigenvalues -- 0.18945 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21909 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165100 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878572 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878524 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212119 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895403 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891995 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212109 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895357 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891994 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169099 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897649 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890070 0.000000 0.000000 0.000000 14 C 0.000000 4.169109 0.000000 0.000000 15 H 0.000000 0.000000 0.890058 0.000000 16 H 0.000000 0.000000 0.000000 0.897651 Mulliken atomic charges: 1 1 C -0.165190 2 C -0.165100 3 H 0.121428 4 H 0.121476 5 C -0.212119 6 H 0.104597 7 H 0.108005 8 C -0.212109 9 H 0.104643 10 H 0.108006 11 C -0.169099 12 H 0.102351 13 H 0.109930 14 C -0.169109 15 H 0.109942 16 H 0.102349 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043762 2 C -0.043625 5 C 0.000483 8 C 0.000540 11 C 0.043182 14 C 0.043182 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168994 2 C -0.168908 3 H 0.101487 4 H 0.101524 5 C -0.129109 6 H 0.064600 7 H 0.052413 8 C -0.129107 9 H 0.064658 10 H 0.052428 11 C -0.032630 12 H 0.067274 13 H 0.044863 14 C -0.032721 15 H 0.044921 16 H 0.067263 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067507 2 C -0.067384 3 H 0.000000 4 H 0.000000 5 C -0.012096 6 H 0.000000 7 H 0.000000 8 C -0.012021 9 H 0.000000 10 H 0.000000 11 C 0.079507 12 H 0.000000 13 H 0.000000 14 C 0.079462 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5456 Y= -0.0010 Z= 0.1268 Tot= 0.5601 N-N= 1.422019177404D+02 E-N=-2.092221563117D+02 KE=-5.255009782227D+01 Exact polarizability: 66.766 -0.015 74.369 -8.385 -0.014 41.025 Approx polarizability: 55.351 -0.016 63.276 -7.292 -0.012 28.360 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.8790 -3.8952 -2.3596 -0.0784 -0.0032 0.0259 Low frequencies --- 1.2896 147.1838 246.4417 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3274756 1.4066893 1.2374324 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 -- -956.8790 147.1837 246.4417 Red. masses -- 6.2218 1.9525 4.8581 Frc consts -- 3.3564 0.0249 0.1738 IR Inten -- 5.6465 0.2692 0.3411 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 2 6 0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 3 1 0.12 0.05 0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 4 1 0.12 -0.05 0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 5 6 0.29 -0.13 0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 6 1 -0.21 0.06 -0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 7 1 -0.22 0.06 -0.09 -0.21 -0.23 0.29 0.20 0.27 -0.02 8 6 0.29 0.13 0.12 0.06 0.02 -0.17 -0.02 0.23 0.03 9 1 -0.21 -0.06 -0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 10 1 -0.22 -0.06 -0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 11 6 -0.31 -0.09 -0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 12 1 -0.08 -0.05 -0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 13 1 0.27 0.08 0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 14 6 -0.31 0.09 -0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 15 1 0.27 -0.08 0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 16 1 -0.08 0.05 -0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 4 5 6 A A A Frequencies -- 272.4524 389.3225 422.1767 Red. masses -- 2.8210 2.8248 2.0642 Frc consts -- 0.1234 0.2523 0.2168 IR Inten -- 0.4650 0.0428 2.4978 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 0.17 0.00 0.09 -0.10 0.00 0.06 -0.11 -0.03 -0.12 3 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 4 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 5 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 6 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 7 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 8 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 9 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 10 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 11 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 12 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 13 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 14 6 -0.03 -0.03 -0.15 0.01 -0.24 -0.05 0.04 0.00 0.05 15 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 16 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 7 8 9 A A A Frequencies -- 505.9341 629.5529 685.6475 Red. masses -- 3.5561 2.0818 1.0990 Frc consts -- 0.5363 0.4861 0.3044 IR Inten -- 0.8475 0.5553 1.3031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.09 -0.11 -0.11 0.12 0.01 0.00 -0.02 2 6 0.07 -0.02 0.09 0.11 -0.11 -0.12 0.01 0.00 -0.02 3 1 -0.25 -0.07 -0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 4 1 0.25 -0.06 0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 5 6 0.26 0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 6 1 0.25 0.03 0.11 0.03 0.01 0.03 -0.38 -0.12 -0.29 7 1 0.24 0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 8 6 -0.26 0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 9 1 -0.24 0.03 -0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 10 1 -0.24 0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 11 6 0.13 0.00 0.08 -0.02 0.07 0.07 0.00 0.00 -0.01 12 1 0.15 0.01 0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 13 1 0.02 -0.18 -0.02 -0.09 0.48 0.19 -0.01 0.03 -0.01 14 6 -0.13 0.00 -0.08 0.01 0.07 -0.07 0.00 0.00 -0.01 15 1 -0.02 -0.18 0.02 0.08 0.48 -0.19 -0.01 -0.03 -0.01 16 1 -0.15 0.01 -0.24 -0.13 0.05 0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 729.4418 816.7286 876.4052 Red. masses -- 1.1440 1.2526 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2236 0.3676 0.3700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.07 0.02 0.02 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 3 1 0.31 0.03 0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 4 1 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 5 6 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 6 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 7 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 -0.09 0.42 -0.26 8 6 0.02 0.00 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 9 1 -0.01 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 10 1 -0.01 0.01 0.02 -0.04 -0.02 -0.03 -0.09 -0.42 -0.26 11 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 12 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 13 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 14 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 15 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 0.03 0.01 0.01 16 1 0.35 -0.11 0.30 0.44 -0.13 0.30 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.0970 923.1620 938.5296 Red. masses -- 1.2169 1.1506 1.0719 Frc consts -- 0.6017 0.5777 0.5563 IR Inten -- 2.5080 29.0296 0.9531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 -0.05 0.01 -0.05 -0.01 0.00 0.01 2 6 -0.01 -0.03 0.02 -0.05 -0.01 -0.05 0.01 0.00 -0.01 3 1 -0.08 -0.02 -0.07 0.38 0.05 0.32 -0.01 0.02 0.03 4 1 -0.08 0.02 -0.07 0.38 -0.05 0.32 0.01 0.02 -0.03 5 6 0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 0.05 6 1 0.28 -0.05 0.13 0.08 0.01 0.05 -0.42 0.03 -0.22 7 1 0.27 0.00 0.09 0.09 -0.04 0.04 0.49 -0.04 0.14 8 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 -0.05 9 1 0.28 0.05 0.13 0.08 -0.01 0.05 0.42 0.03 0.23 10 1 0.27 0.00 0.09 0.09 0.04 0.03 -0.49 -0.04 -0.14 11 6 -0.03 -0.01 -0.05 0.02 0.01 0.03 0.00 0.00 0.01 12 1 -0.31 -0.05 -0.02 -0.37 -0.05 -0.13 0.01 0.01 0.03 13 1 -0.34 -0.20 -0.20 0.24 0.00 0.09 0.06 0.00 0.03 14 6 -0.03 0.01 -0.05 0.02 -0.01 0.03 0.00 0.00 -0.01 15 1 -0.34 0.20 -0.20 0.24 0.00 0.09 -0.06 0.00 -0.02 16 1 -0.31 0.05 -0.02 -0.37 0.05 -0.13 -0.01 0.01 -0.03 16 17 18 A A A Frequencies -- 984.3324 992.3978 1046.3351 Red. masses -- 1.4584 1.2847 1.0829 Frc consts -- 0.8325 0.7455 0.6985 IR Inten -- 4.6374 2.4847 1.3813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 3 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 4 1 -0.49 0.04 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.02 6 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 7 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 8 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.02 9 1 0.01 0.02 0.00 -0.12 -0.03 -0.05 0.32 0.07 0.17 10 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 11 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 12 1 -0.15 -0.02 -0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 13 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 14 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 15 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 19 20 21 A A A Frequencies -- 1088.4551 1100.6277 1101.1428 Red. masses -- 1.5761 1.2111 1.3546 Frc consts -- 1.1002 0.8644 0.9677 IR Inten -- 0.1032 34.1552 1.0823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.08 0.00 -0.02 0.03 -0.02 -0.03 0.01 2 6 -0.02 0.06 0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 3 1 0.01 0.21 0.02 -0.01 -0.07 -0.01 0.00 -0.13 -0.04 4 1 -0.01 0.21 -0.02 -0.01 0.02 0.00 0.00 -0.14 0.04 5 6 -0.04 0.01 -0.01 -0.06 0.01 -0.03 -0.07 0.01 -0.02 6 1 0.12 -0.04 0.06 0.35 -0.10 0.17 0.22 -0.08 0.10 7 1 0.20 -0.01 0.04 0.39 -0.11 0.12 0.24 -0.02 0.05 8 6 0.04 0.01 0.01 -0.03 0.00 -0.02 0.08 0.02 0.03 9 1 -0.12 -0.04 -0.06 0.26 0.07 0.13 -0.33 -0.11 -0.16 10 1 -0.19 -0.01 -0.04 0.30 0.10 0.10 -0.36 -0.06 -0.09 11 6 0.04 -0.09 0.05 -0.05 -0.01 -0.04 0.06 0.06 0.03 12 1 0.21 -0.11 -0.36 0.20 0.04 0.12 -0.42 -0.01 -0.01 13 1 -0.37 0.23 0.02 0.29 0.02 0.08 -0.30 -0.19 -0.16 14 6 -0.04 -0.09 -0.05 -0.07 0.03 -0.05 -0.04 0.06 -0.02 15 1 0.37 0.23 -0.02 0.37 -0.08 0.13 0.18 -0.17 0.12 16 1 -0.21 -0.11 0.36 0.32 -0.04 0.12 0.33 0.01 -0.04 22 23 24 A A A Frequencies -- 1170.6284 1208.3477 1268.0097 Red. masses -- 1.4779 1.1968 1.1691 Frc consts -- 1.1932 1.0296 1.1075 IR Inten -- 0.0808 0.2404 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 3 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 4 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 5 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.13 -0.46 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 7 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 8 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 9 1 -0.12 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 10 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 11 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 12 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 13 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 14 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 15 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 16 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 25 26 27 A A A Frequencies -- 1353.6108 1370.7283 1393.0441 Red. masses -- 1.1975 1.2470 1.1026 Frc consts -- 1.2928 1.3804 1.2607 IR Inten -- 0.0222 0.4079 0.7234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 2 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 3 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 0.04 -0.13 -0.03 4 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 5 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 6 1 -0.08 0.39 0.16 0.02 0.26 0.17 0.02 -0.16 -0.11 7 1 0.07 0.38 -0.17 0.11 0.27 -0.12 -0.07 -0.16 0.09 8 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 9 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 10 1 0.07 -0.38 -0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.09 11 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 12 1 0.11 -0.03 -0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 13 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 14 6 0.02 0.02 -0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 15 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 16 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.40 28 29 30 A A A Frequencies -- 1395.5927 1484.0111 1540.5919 Red. masses -- 1.1157 1.8395 3.7953 Frc consts -- 1.2803 2.3869 5.3072 IR Inten -- 0.3003 0.9693 3.6822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 2 6 0.01 0.01 -0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 3 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 0.12 -0.05 -0.06 4 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 0.12 0.05 -0.06 5 6 -0.01 -0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 6 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 7 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 8 6 0.01 -0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 9 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 10 1 -0.16 0.37 0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 11 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 -0.06 -0.03 -0.01 12 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 13 1 0.08 -0.17 -0.04 -0.03 0.42 0.07 0.19 0.02 0.08 14 6 0.01 0.01 -0.01 0.08 0.08 -0.11 -0.06 0.03 -0.01 15 1 -0.08 -0.17 0.04 -0.02 -0.42 0.07 0.19 -0.02 0.08 16 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.6476 1720.5448 3144.6881 Red. masses -- 6.6519 8.8698 1.0979 Frc consts -- 11.1890 15.4703 6.3968 IR Inten -- 3.8878 0.0624 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 3 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 4 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 5 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 6 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 7 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.23 0.37 8 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 9 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.35 10 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.39 11 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 12 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 13 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.16 14 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 15 1 -0.07 0.21 0.09 0.12 -0.17 0.01 0.05 -0.05 -0.16 16 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 34 35 36 A A A Frequencies -- 3149.4715 3150.8677 3174.1941 Red. masses -- 1.0939 1.0913 1.1085 Frc consts -- 6.3927 6.3836 6.5806 IR Inten -- 3.0128 0.7718 7.6675 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.14 -0.13 0.18 0.19 0.17 -0.24 -0.02 -0.02 0.03 4 1 -0.14 0.13 0.18 -0.19 0.17 0.24 -0.05 0.04 0.06 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 6 1 -0.03 -0.03 0.04 0.08 0.08 -0.11 0.29 0.31 -0.41 7 1 0.00 0.02 0.02 0.02 -0.07 -0.11 0.05 -0.21 -0.32 8 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 9 1 -0.02 0.02 0.03 -0.08 0.08 0.11 0.28 -0.30 -0.39 10 1 0.00 -0.02 0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 11 6 -0.01 -0.04 0.04 0.01 0.03 -0.04 0.00 0.00 0.00 12 1 -0.04 0.31 -0.02 0.04 -0.28 0.02 -0.01 0.06 -0.01 13 1 0.16 0.18 -0.52 -0.14 -0.16 0.45 0.00 0.01 -0.02 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 0.16 -0.18 -0.52 0.14 -0.16 -0.45 0.00 0.00 -0.01 16 1 -0.04 -0.31 -0.02 -0.04 -0.28 -0.02 0.00 -0.04 -0.01 37 38 39 A A A Frequencies -- 3174.6493 3183.5090 3187.2327 Red. masses -- 1.0853 1.0860 1.0507 Frc consts -- 6.4444 6.4846 6.2887 IR Inten -- 12.5397 42.1017 18.2032 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 -0.33 -0.29 0.43 -0.35 -0.31 0.45 0.04 0.04 -0.06 4 1 0.33 -0.28 -0.42 -0.35 0.31 0.45 0.05 -0.04 -0.06 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 6 1 0.01 0.01 -0.02 -0.05 -0.05 0.07 -0.18 -0.17 0.27 7 1 0.00 -0.02 -0.03 0.01 -0.02 -0.05 0.08 -0.27 -0.47 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 9 1 0.01 -0.01 -0.01 -0.05 0.05 0.07 -0.21 0.20 0.31 10 1 0.00 -0.01 0.02 0.01 0.03 -0.05 0.09 0.29 -0.51 11 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 12 1 0.03 -0.22 0.02 0.01 -0.10 0.00 0.01 -0.08 0.01 13 1 -0.08 -0.08 0.26 -0.07 -0.07 0.22 0.02 0.03 -0.07 14 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 15 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 0.02 -0.02 -0.06 16 1 -0.03 -0.22 -0.02 0.01 0.10 0.00 0.01 0.07 0.01 40 41 42 A A A Frequencies -- 3195.9503 3197.8712 3198.6086 Red. masses -- 1.0517 1.0547 1.0504 Frc consts -- 6.3289 6.3546 6.3319 IR Inten -- 2.1941 4.6461 40.4537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 4 1 0.02 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 5 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 -0.01 6 1 -0.14 -0.14 0.22 -0.04 -0.04 0.05 0.19 0.19 -0.28 7 1 0.06 -0.18 -0.31 0.01 -0.03 -0.05 -0.07 0.21 0.37 8 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 9 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 -0.18 0.18 0.26 10 1 -0.05 -0.15 0.27 0.01 0.03 -0.06 0.06 0.18 -0.32 11 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 12 1 -0.05 0.44 -0.06 -0.07 0.63 -0.09 -0.04 0.35 -0.05 13 1 -0.07 -0.10 0.25 -0.09 -0.13 0.31 -0.06 -0.08 0.21 14 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 15 1 0.08 -0.11 -0.27 -0.08 0.12 0.28 0.07 -0.09 -0.22 16 1 0.05 0.48 0.07 -0.06 -0.58 -0.08 0.04 0.38 0.06 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.42155 467.63580 735.30385 X 0.99964 -0.00055 -0.02695 Y 0.00055 1.00000 -0.00005 Z 0.02695 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21001 0.18522 0.11779 Rotational constants (GHZ): 4.37596 3.85929 2.45442 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.3 (Joules/Mol) 88.86814 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.76 354.57 392.00 560.15 607.42 (Kelvin) 727.93 905.79 986.49 1049.50 1175.09 1260.95 1318.06 1328.22 1350.33 1416.23 1427.84 1505.44 1566.04 1583.56 1584.30 1684.27 1738.54 1824.38 1947.54 1972.17 2004.28 2007.94 2135.16 2216.57 2431.02 2475.48 4524.50 4531.38 4533.39 4566.95 4567.61 4580.35 4585.71 4598.25 4601.02 4602.08 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.887 76.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.992 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.769 1.756 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.003 Vibration 5 0.785 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208118D-51 -51.681690 -119.001488 Total V=0 0.287759D+14 13.459029 30.990560 Vib (Bot) 0.528212D-64 -64.277191 -148.003703 Vib (Bot) 1 0.137877D+01 0.139492 0.321191 Vib (Bot) 2 0.793286D+00 -0.100570 -0.231571 Vib (Bot) 3 0.708451D+00 -0.149690 -0.344675 Vib (Bot) 4 0.461361D+00 -0.335959 -0.773575 Vib (Bot) 5 0.415222D+00 -0.381720 -0.878943 Vib (Bot) 6 0.323136D+00 -0.490615 -1.129682 Vib (V=0) 0.730344D+01 0.863527 1.988345 Vib (V=0) 1 0.196663D+01 0.293723 0.676322 Vib (V=0) 2 0.143771D+01 0.157672 0.363053 Vib (V=0) 3 0.136712D+01 0.135808 0.312708 Vib (V=0) 4 0.118033D+01 0.072005 0.165797 Vib (V=0) 5 0.114993D+01 0.060671 0.139701 Vib (V=0) 6 0.109533D+01 0.039545 0.091055 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134804D+06 5.129704 11.811581 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058556 -0.000015131 -0.000020876 2 6 0.000005642 -0.000017434 0.000067636 3 1 0.000002658 -0.000006527 -0.000015737 4 1 -0.000002380 0.000003777 0.000009020 5 6 0.000055049 0.000026718 0.000096369 6 1 0.000006565 -0.000000845 -0.000000562 7 1 -0.000036700 0.000025624 -0.000088622 8 6 -0.000115946 -0.000088698 0.000003175 9 1 0.000004024 0.000010640 -0.000010860 10 1 0.000063399 0.000042143 0.000025572 11 6 0.000010458 -0.000001236 -0.000029671 12 1 0.000017090 -0.000002651 -0.000002362 13 1 0.000014399 0.000028400 0.000031849 14 6 0.000001136 0.000043455 -0.000065593 15 1 0.000020430 -0.000041025 0.000011030 16 1 0.000012731 -0.000007211 -0.000010368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115946 RMS 0.000038841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114454 RMS 0.000036089 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 --- -0.20899 0.00765 0.01027 0.01308 0.01672 Eigenvalues --- 0.01996 0.02069 0.02420 0.02581 0.03300 Eigenvalues --- 0.03828 0.04531 0.05365 0.07785 0.08631 Eigenvalues --- 0.10022 0.10664 0.11221 0.11342 0.11599 Eigenvalues --- 0.12117 0.12689 0.12958 0.13568 0.18122 Eigenvalues --- 0.20309 0.32186 0.33667 0.34009 0.34844 Eigenvalues --- 0.35254 0.36143 0.36421 0.36536 0.36711 Eigenvalues --- 0.37065 0.40858 0.42969 0.64510 0.70822 Eigenvalues --- 0.87912 1.428281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D14 D6 D15 D8 1 0.41573 -0.33677 -0.32330 0.31699 -0.26565 R10 R4 R16 D9 R1 1 -0.25282 -0.22234 0.21843 0.19982 0.19965 Angle between quadratic step and forces= 72.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060245 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64069 0.00000 0.00000 0.00016 0.00016 2.64085 R2 2.08219 0.00001 0.00000 -0.00001 -0.00001 2.08218 R3 5.22422 -0.00003 0.00000 0.00098 0.00098 5.22521 R4 2.61140 0.00003 0.00000 -0.00006 -0.00006 2.61134 R5 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R6 5.22279 0.00001 0.00000 0.00241 0.00241 5.22520 R7 2.61140 0.00001 0.00000 -0.00006 -0.00006 2.61134 R8 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R9 2.07777 0.00006 0.00000 0.00024 0.00024 2.07801 R10 2.61338 0.00004 0.00000 -0.00005 -0.00005 2.61333 R11 4.00453 -0.00003 0.00000 0.00030 0.00030 4.00483 R12 4.47710 -0.00003 0.00000 -0.00082 -0.00082 4.47628 R13 4.53784 0.00004 0.00000 0.00156 0.00156 4.53940 R14 2.07910 -0.00001 0.00000 0.00001 0.00001 2.07911 R15 2.07823 -0.00009 0.00000 -0.00022 -0.00022 2.07801 R16 4.47587 -0.00004 0.00000 0.00041 0.00041 4.47628 R17 4.53858 0.00005 0.00000 0.00082 0.00082 4.53940 R18 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R19 2.08003 0.00006 0.00000 0.00012 0.00012 2.08015 R20 2.08002 0.00005 0.00000 0.00013 0.00013 2.08015 R21 2.07665 -0.00001 0.00000 -0.00005 -0.00005 2.07659 A1 2.06623 0.00006 0.00000 0.00012 0.00012 2.06635 A2 2.11532 -0.00011 0.00000 -0.00025 -0.00025 2.11507 A3 2.08807 0.00005 0.00000 0.00013 0.00013 2.08820 A4 2.06638 0.00003 0.00000 -0.00004 -0.00004 2.06635 A5 2.11504 -0.00006 0.00000 0.00003 0.00003 2.11507 A6 2.08823 0.00002 0.00000 -0.00003 -0.00003 2.08820 A7 2.01190 0.00001 0.00000 0.00009 0.00009 2.01199 A8 2.09409 0.00000 0.00000 0.00014 0.00014 2.09424 A9 2.09480 -0.00002 0.00000 -0.00024 -0.00024 2.09455 A10 2.09435 -0.00002 0.00000 -0.00011 -0.00011 2.09424 A11 2.09453 0.00002 0.00000 0.00002 0.00002 2.09455 A12 2.01202 -0.00001 0.00000 -0.00002 -0.00002 2.01199 A13 2.09404 0.00004 0.00000 0.00034 0.00034 2.09438 A14 2.11639 -0.00005 0.00000 -0.00024 -0.00024 2.11615 A15 2.00260 0.00001 0.00000 0.00004 0.00004 2.00265 A16 2.11641 -0.00005 0.00000 -0.00026 -0.00026 2.11615 A17 2.09416 0.00003 0.00000 0.00022 0.00022 2.09438 A18 2.00251 0.00001 0.00000 0.00014 0.00014 2.00265 D1 -0.00089 0.00002 0.00000 0.00089 0.00089 0.00000 D2 -2.96580 0.00004 0.00000 0.00113 0.00113 -2.96467 D3 2.96378 0.00000 0.00000 0.00089 0.00089 2.96466 D4 -0.00113 0.00003 0.00000 0.00113 0.00113 0.00000 D5 -2.95107 0.00001 0.00000 -0.00019 -0.00019 -2.95126 D6 0.60479 0.00004 0.00000 -0.00061 -0.00061 0.60419 D7 0.01142 0.00000 0.00000 -0.00019 -0.00019 0.01123 D8 -2.71590 0.00003 0.00000 -0.00061 -0.00061 -2.71651 D9 -0.60406 -0.00002 0.00000 -0.00013 -0.00013 -0.60419 D10 2.95170 -0.00002 0.00000 -0.00045 -0.00045 2.95126 D11 2.71640 0.00000 0.00000 0.00012 0.00012 2.71651 D12 -0.01103 0.00000 0.00000 -0.00020 -0.00020 -0.01123 D13 0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00000 D14 -2.69704 0.00002 0.00000 0.00025 0.00025 -2.69679 D15 2.69682 -0.00001 0.00000 -0.00003 -0.00003 2.69679 D16 -0.00026 0.00003 0.00000 0.00026 0.00026 0.00000 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 14:18:23 2010.