Entering Link 1 = C:\G03W\l1.exe PID= 8548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Feb-2011 ****************************************** %chk=//icfs16.cc.ic.ac.uk/lcs08/COMPPHYS/Diels/AMoptandfreq.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 H 8 B10 6 A9 4 D8 0 C 8 B11 6 A10 4 D9 0 H 12 B12 8 A11 6 D10 0 C 12 B13 8 A12 6 D11 0 H 14 B14 12 A13 8 D12 0 H 14 B15 12 A14 8 D13 0 Variables: B1 1.07079 B2 1.07429 B3 1.37001 B4 1.07447 B5 1.39445 B6 1.07447 B7 1.37001 B8 1.07079 B9 1.07429 B10 2.48476 B11 2.20953 B12 1.07377 B13 1.37588 B14 1.07377 B15 1.07079 A1 114.65146 A2 120.8249 A3 118.91578 A4 121.47136 A5 118.2746 A6 121.47137 A7 120.82508 A8 119.96204 A9 92.97301 A10 101.5968 A11 91.01682 A12 109.14247 A13 119.7539 A14 119.97651 D1 156.02889 D2 -160.08228 D3 33.35574 D4 166.64487 D5 0. D6 -33.3579 D7 171.87041 D8 83.03224 D9 58.79666 D10 -172.66218 D11 -50.55054 D12 -102.71309 D13 103.75222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.37 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2096 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4737 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4848 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3856 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.6719 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3944 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.8242 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0745 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.37 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.8242 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.4848 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.2095 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.4737 calculate D2E/DX2 analytically ! ! R20 R(9,12) 2.3856 calculate D2E/DX2 analytically ! ! R21 R(10,12) 2.6718 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0708 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.0738 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.3759 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0738 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6515 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.8249 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9623 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.9158 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.4714 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.2746 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.2746 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.4714 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 118.9157 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 120.8251 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 119.962 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.6512 calculate D2E/DX2 analytically ! ! A13 A(11,12,13) 115.1669 calculate D2E/DX2 analytically ! ! A14 A(11,12,14) 119.976 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 119.7542 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.7539 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.9765 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.1671 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -160.0823 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.3557 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -5.3096 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -171.8715 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 166.6449 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0004 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -166.6452 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -33.3579 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 171.8704 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 160.0805 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 5.3088 calculate D2E/DX2 analytically ! ! D13 D(11,12,14,15) 153.5331 calculate D2E/DX2 analytically ! ! D14 D(11,12,14,16) -0.0016 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -0.0005 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -153.5351 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070789 3 1 0 0.976380 0.000000 -0.448083 4 6 0 -1.075005 -0.477974 -0.702013 5 1 0 -0.938465 -0.767915 -1.727575 6 6 0 -2.377062 -0.341241 -0.221973 7 1 0 -3.191024 -0.531361 -0.897107 8 6 0 -2.637764 0.277001 0.972487 9 1 0 -1.949388 0.204684 1.789496 10 1 0 -3.652015 0.486057 1.258293 11 1 0 -2.569540 2.545543 -0.038985 12 6 0 -1.776907 2.283158 0.631456 13 1 0 -1.940906 2.549150 1.658747 14 6 0 -0.492204 2.148272 0.157763 15 1 0 0.338945 2.309788 0.818126 16 1 0 -0.285721 2.305730 -0.881070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070789 0.000000 3 H 1.074289 1.805627 0.000000 4 C 1.370006 2.127656 2.121584 0.000000 5 H 2.110669 3.049795 2.427638 1.074470 0.000000 6 C 2.411668 2.727289 3.378335 1.394449 2.125664 7 H 3.357049 3.786501 4.225071 2.125665 2.412396 8 C 2.824935 2.654089 3.893172 2.411670 3.357052 9 H 2.654111 2.087714 3.689007 2.727304 3.786515 10 H 3.893169 3.688987 4.956815 3.378334 4.225069 11 H 3.617160 3.783374 4.384142 3.437280 4.060879 12 C 2.961240 2.926298 3.736148 3.145577 3.946777 13 H 3.607870 3.257450 4.409927 3.935283 4.845099 14 C 2.209576 2.385572 2.671865 2.824188 3.501113 15 H 2.473729 2.348157 2.710116 3.475873 4.193402 16 H 2.484816 3.034432 2.663976 2.898971 3.254218 6 7 8 9 10 6 C 0.000000 7 H 1.074470 0.000000 8 C 1.370009 2.110670 0.000000 9 H 2.127662 3.049796 1.070791 0.000000 10 H 2.121583 2.427633 1.074289 1.805626 0.000000 11 H 2.898974 3.254221 2.484756 3.034395 2.663863 12 C 2.824181 3.501107 2.209535 2.385553 2.671803 13 H 3.475874 4.193415 2.473707 2.348124 2.710094 14 C 3.145563 3.946747 2.961226 2.926342 3.736112 15 H 3.935284 4.845084 3.607887 3.257529 4.409933 16 H 3.437233 4.060803 3.617115 3.783398 4.384064 11 12 13 14 15 11 H 0.000000 12 C 1.070796 0.000000 13 H 1.810383 1.073767 0.000000 14 C 2.124113 1.375878 2.124240 0.000000 15 H 3.041300 2.124237 2.441651 1.073767 0.000000 16 H 2.445904 2.124118 3.041309 1.070794 1.810384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428007 -1.412451 0.494029 2 1 0 -0.123585 -1.043841 1.452175 3 1 0 -0.357040 -2.478397 0.380803 4 6 0 -1.293822 -0.697170 -0.290606 5 1 0 -1.829312 -1.206121 -1.070802 6 6 0 -1.293752 0.697279 -0.290615 7 1 0 -1.829185 1.206275 -1.070820 8 6 0 -0.427863 1.412484 0.494013 9 1 0 -0.123503 1.043873 1.452180 10 1 0 -0.356779 2.478418 0.380756 11 1 0 1.423985 1.222919 -1.151812 12 6 0 1.529769 0.687875 -0.230324 13 1 0 2.037733 1.220715 0.551360 14 6 0 1.529708 -0.688003 -0.230369 15 1 0 2.037633 -1.220936 0.551277 16 1 0 1.423852 -1.222984 -1.151884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455059 3.6240125 2.3545327 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.6401407508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.692D+00 DiagD=T ESCF= 9.314108 Diff= 0.498D+01 RMSDP= 0.243D+00. It= 2 PL= 0.535D-01 DiagD=T ESCF= 3.665792 Diff=-0.565D+01 RMSDP= 0.659D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 3.251384 Diff=-0.414D+00 RMSDP= 0.355D-02. It= 4 PL= 0.124D-02 DiagD=F ESCF= 3.178840 Diff=-0.725D-01 RMSDP= 0.122D-02. It= 5 PL= 0.711D-03 DiagD=F ESCF= 3.188750 Diff= 0.991D-02 RMSDP= 0.881D-03. 3-point extrapolation. It= 6 PL= 0.431D-03 DiagD=F ESCF= 3.184969 Diff=-0.378D-02 RMSDP= 0.160D-02. It= 7 PL= 0.145D-02 DiagD=F ESCF= 3.180595 Diff=-0.437D-02 RMSDP= 0.116D-02. It= 8 PL= 0.565D-03 DiagD=F ESCF= 3.188321 Diff= 0.773D-02 RMSDP= 0.856D-03. It= 9 PL= 0.353D-03 DiagD=F ESCF= 3.184754 Diff=-0.357D-02 RMSDP= 0.166D-02. It= 10 PL= 0.693D-04 DiagD=F ESCF= 3.176182 Diff=-0.857D-02 RMSDP= 0.182D-03. 4-point extrapolation. It= 11 PL= 0.442D-04 DiagD=F ESCF= 3.180891 Diff= 0.471D-02 RMSDP= 0.121D-03. It= 12 PL= 0.400D-04 DiagD=F ESCF= 3.181106 Diff= 0.215D-03 RMSDP= 0.746D-03. It= 13 PL= 0.551D-04 DiagD=F ESCF= 3.179406 Diff=-0.170D-02 RMSDP= 0.126D-03. It= 14 PL= 0.342D-04 DiagD=F ESCF= 3.180837 Diff= 0.143D-02 RMSDP= 0.975D-04. 3-point extrapolation. It= 15 PL= 0.234D-04 DiagD=F ESCF= 3.180791 Diff=-0.460D-04 RMSDP= 0.209D-03. It= 16 PL= 0.933D-04 DiagD=F ESCF= 3.180758 Diff=-0.330D-04 RMSDP= 0.119D-03. It= 17 PL= 0.315D-04 DiagD=F ESCF= 3.180819 Diff= 0.616D-04 RMSDP= 0.882D-04. It= 18 PL= 0.214D-04 DiagD=F ESCF= 3.180782 Diff=-0.376D-04 RMSDP= 0.205D-03. 3-point extrapolation. It= 19 PL= 0.565D-05 DiagD=F ESCF= 3.180660 Diff=-0.122D-03 RMSDP= 0.813D-05. It= 20 PL= 0.409D-05 DiagD=F ESCF= 3.180744 Diff= 0.849D-04 RMSDP= 0.451D-05. It= 21 PL= 0.221D-05 DiagD=F ESCF= 3.180741 Diff=-0.349D-05 RMSDP= 0.770D-05. It= 22 PL= 0.611D-06 DiagD=F ESCF= 3.180741 Diff=-0.192D-06 RMSDP= 0.116D-05. 4-point extrapolation. It= 23 PL= 0.271D-06 DiagD=F ESCF= 3.180741 Diff= 0.913D-07 RMSDP= 0.792D-06. It= 24 PL= 0.337D-06 DiagD=F ESCF= 3.180741 Diff= 0.854D-09 RMSDP= 0.550D-05. It= 25 PL= 0.369D-06 DiagD=F ESCF= 3.180741 Diff=-0.824D-07 RMSDP= 0.107D-05. It= 26 PL= 0.347D-06 DiagD=F ESCF= 3.180741 Diff= 0.820D-07 RMSDP= 0.822D-06. 3-point extrapolation. It= 27 PL= 0.216D-06 DiagD=F ESCF= 3.180741 Diff=-0.327D-08 RMSDP= 0.176D-05. It= 28 PL= 0.837D-06 DiagD=F ESCF= 3.180741 Diff=-0.235D-08 RMSDP= 0.100D-05. It= 29 PL= 0.283D-06 DiagD=F ESCF= 3.180741 Diff= 0.438D-08 RMSDP= 0.743D-06. It= 30 PL= 0.182D-06 DiagD=F ESCF= 3.180741 Diff=-0.268D-08 RMSDP= 0.178D-05. It= 31 PL= 0.257D-07 DiagD=F ESCF= 3.180741 Diff=-0.914D-08 RMSDP= 0.560D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 35 J= 33 Difference= 7.3620982858D-05 Max difference between analytic and numerical forces: I= 35 Difference= 1.0102316709D-04 Energy= 0.116892361271 NIter= 32. Dipole moment= 0.216376 -0.000004 0.033391 ********************************************************************** 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 -- -1.37038 -1.19150 -1.11528 -0.90030 -0.81825 Alpha occ. eigenvalues -- -0.69364 -0.62500 -0.58646 -0.53852 -0.51494 Alpha occ. eigenvalues -- -0.50235 -0.46624 -0.45632 -0.44328 -0.43037 Alpha occ. eigenvalues -- -0.33326 -0.32593 Alpha virt. eigenvalues -- 0.01842 0.03347 0.10182 0.15706 0.15950 Alpha virt. eigenvalues -- 0.16255 0.16987 0.17552 0.17759 0.19185 Alpha virt. eigenvalues -- 0.19432 0.19668 0.20758 0.20891 0.20934 Alpha virt. eigenvalues -- 0.21818 0.22316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172145 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891392 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.898366 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155864 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.881842 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155869 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.881842 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.172141 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898367 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892980 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.210914 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.896497 0.000000 0.000000 0.000000 14 C 0.000000 4.210915 0.000000 0.000000 15 H 0.000000 0.000000 0.896496 0.000000 16 H 0.000000 0.000000 0.000000 0.892979 Mulliken atomic charges: 1 1 C -0.172145 2 H 0.108608 3 H 0.101634 4 C -0.155864 5 H 0.118158 6 C -0.155869 7 H 0.118158 8 C -0.172141 9 H 0.108608 10 H 0.101633 11 H 0.107020 12 C -0.210914 13 H 0.103503 14 C -0.210915 15 H 0.103504 16 H 0.107021 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038098 2 H 0.000000 3 H 0.000000 4 C -0.037706 5 H 0.000000 6 C -0.037711 7 H 0.000000 8 C 0.038101 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000391 13 H 0.000000 14 C -0.000390 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.063705 2 H 0.052135 3 H 0.077084 4 C -0.163284 5 H 0.101953 6 C -0.163299 7 H 0.101954 8 C -0.063691 9 H 0.052131 10 H 0.077084 11 H 0.061259 12 C -0.138125 13 H 0.072711 14 C -0.138115 15 H 0.072711 16 H 0.061258 Sum of APT charges= 0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065514 2 H 0.000000 3 H 0.000000 4 C -0.061331 5 H 0.000000 6 C -0.061345 7 H 0.000000 8 C 0.065524 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.004155 13 H 0.000000 14 C -0.004146 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009019258 -0.018293956 -0.010497713 2 1 -0.000080948 0.004603625 0.022083724 3 1 0.016363799 0.004109078 -0.008533253 4 6 0.018446210 0.011079362 0.007330870 5 1 0.001736533 -0.007827115 -0.019646422 6 6 -0.006977920 0.013750358 0.016705402 7 1 -0.015355101 -0.006031979 -0.013345129 8 6 -0.003390178 -0.018888157 -0.012572684 9 1 0.015099709 0.003008477 0.016485332 10 1 -0.016904792 0.007602209 0.003732167 11 1 -0.017504209 -0.001142274 -0.012935003 12 6 0.031285867 0.004934856 -0.010793154 13 1 -0.004654073 -0.001300452 0.019505314 14 6 -0.029302279 0.011293577 0.011549872 15 1 0.015764149 -0.003444963 0.011976366 16 1 0.004492491 -0.003452647 -0.021045688 ------------------------------------------------------------------- Cartesian Forces: Max 0.031285867 RMS 0.013475449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025462668 RMS 0.009403054 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02962 0.00868 0.01239 0.01559 0.01610 Eigenvalues --- 0.01663 0.01687 0.01729 0.02124 0.02353 Eigenvalues --- 0.02619 0.02785 0.02927 0.03016 0.03594 Eigenvalues --- 0.06452 0.09231 0.09720 0.10022 0.10476 Eigenvalues --- 0.11609 0.11820 0.11858 0.12595 0.12780 Eigenvalues --- 0.13570 0.16204 0.18242 0.38129 0.38316 Eigenvalues --- 0.38900 0.38959 0.39442 0.40480 0.40627 Eigenvalues --- 0.40820 0.41035 0.41963 0.48799 0.66902 Eigenvalues --- 0.70196 0.784941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00568 -0.01119 -0.08721 0.39796 0.13163 R6 R7 R8 R9 R10 1 0.11167 0.08552 0.25741 0.00285 0.08559 R11 R12 R13 R14 R15 1 0.21177 0.00285 -0.08721 0.21183 -0.00566 R16 R17 R18 R19 R20 1 -0.01119 0.11176 0.39790 0.13170 0.08539 R21 R22 R23 R24 R25 1 0.25721 -0.00576 -0.00645 -0.10250 -0.00645 R26 A1 A2 A3 A4 1 -0.00575 0.01225 0.04128 0.04860 0.01003 A5 A6 A7 A8 A9 1 0.03569 -0.04282 -0.04283 0.03572 0.01000 A10 A11 A12 A13 A14 1 0.04134 0.04859 0.01224 0.00615 0.05207 A15 A16 A17 A18 D1 1 0.05362 0.05362 0.05206 0.00615 -0.19148 D2 D3 D4 D5 D6 1 -0.19995 0.07927 0.07080 0.01521 0.00000 D7 D8 D9 D10 D11 1 0.00000 -0.01520 0.20004 -0.07078 0.19156 D12 D13 D14 D15 D16 1 -0.07926 0.27468 0.00001 -0.00002 -0.27468 RFO step: Lambda0=7.581221493D-03 Lambda=-1.55442918D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.02803224 RMS(Int)= 0.00033088 Iteration 2 RMS(Cart)= 0.00026362 RMS(Int)= 0.00004684 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02350 0.02165 0.00000 0.02617 0.02616 2.04966 R2 2.03011 0.01552 0.00000 0.02203 0.02199 2.05210 R3 2.58894 0.00354 0.00000 0.01224 0.01224 2.60118 R4 4.17549 0.00207 0.00000 -0.09550 -0.09569 4.07981 R5 4.67467 -0.00086 0.00000 -0.07214 -0.07208 4.60259 R6 4.69562 -0.00111 0.00000 -0.06807 -0.06801 4.62761 R7 4.50808 0.00114 0.00000 -0.01587 -0.01586 4.49222 R8 5.04909 0.00490 0.00000 -0.08933 -0.08927 4.95982 R9 2.03045 0.02108 0.00000 0.02409 0.02409 2.05454 R10 2.63513 0.02546 0.00000 0.00223 0.00224 2.63737 R11 5.33694 -0.00141 0.00000 -0.10512 -0.10510 5.23184 R12 2.03045 0.02108 0.00000 0.02409 0.02409 2.05454 R13 2.58894 0.00354 0.00000 0.01224 0.01224 2.60118 R14 5.33693 -0.00141 0.00000 -0.10513 -0.10511 5.23181 R15 2.02350 0.02164 0.00000 0.02616 0.02616 2.04966 R16 2.03011 0.01552 0.00000 0.02203 0.02199 2.05210 R17 4.69551 -0.00111 0.00000 -0.06806 -0.06801 4.62750 R18 4.17542 0.00207 0.00000 -0.09546 -0.09565 4.07977 R19 4.67463 -0.00086 0.00000 -0.07215 -0.07209 4.60254 R20 4.50804 0.00114 0.00000 -0.01581 -0.01580 4.49224 R21 5.04898 0.00490 0.00000 -0.08923 -0.08918 4.95980 R22 2.02351 0.02128 0.00000 0.02585 0.02582 2.04933 R23 2.02913 0.01944 0.00000 0.02383 0.02380 2.05293 R24 2.60003 -0.00576 0.00000 0.00830 0.00829 2.60832 R25 2.02913 0.01944 0.00000 0.02383 0.02380 2.05293 R26 2.02351 0.02128 0.00000 0.02585 0.02582 2.04933 A1 2.00105 -0.00142 0.00000 -0.00209 -0.00210 1.99894 A2 2.10879 0.00275 0.00000 0.00224 0.00223 2.11102 A3 2.09374 0.00334 0.00000 -0.00253 -0.00251 2.09123 A4 2.07547 0.00199 0.00000 0.00471 0.00468 2.08015 A5 2.12008 -0.00119 0.00000 -0.00429 -0.00432 2.11576 A6 2.06428 -0.00069 0.00000 0.00242 0.00239 2.06667 A7 2.06428 -0.00069 0.00000 0.00242 0.00239 2.06667 A8 2.12008 -0.00119 0.00000 -0.00429 -0.00432 2.11575 A9 2.07547 0.00199 0.00000 0.00471 0.00469 2.08016 A10 2.10880 0.00275 0.00000 0.00222 0.00222 2.11101 A11 2.09373 0.00334 0.00000 -0.00253 -0.00251 2.09122 A12 2.00104 -0.00141 0.00000 -0.00209 -0.00210 1.99894 A13 2.01004 -0.00045 0.00000 -0.00246 -0.00250 2.00754 A14 2.09398 0.00207 0.00000 -0.00230 -0.00230 2.09168 A15 2.09010 0.00244 0.00000 -0.00059 -0.00059 2.08951 A16 2.09010 0.00244 0.00000 -0.00059 -0.00059 2.08951 A17 2.09399 0.00207 0.00000 -0.00230 -0.00230 2.09169 A18 2.01005 -0.00045 0.00000 -0.00246 -0.00250 2.00755 D1 -2.79396 -0.00459 0.00000 0.03737 0.03735 -2.75661 D2 0.58217 -0.00507 0.00000 0.02300 0.02299 0.60516 D3 -0.09267 0.00733 0.00000 0.03059 0.03063 -0.06204 D4 -2.99972 0.00685 0.00000 0.01622 0.01626 -2.98346 D5 2.90850 0.00083 0.00000 0.01458 0.01456 2.92307 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.90851 -0.00083 0.00000 -0.01458 -0.01456 -2.92307 D9 -0.58221 0.00507 0.00000 -0.02302 -0.02301 -0.60522 D10 2.99970 -0.00685 0.00000 -0.01622 -0.01626 2.98344 D11 2.79393 0.00459 0.00000 -0.03739 -0.03737 2.75656 D12 0.09266 -0.00733 0.00000 -0.03059 -0.03062 0.06203 D13 2.67966 0.00978 0.00000 -0.01369 -0.01359 2.66607 D14 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D16 -2.67969 -0.00978 0.00000 0.01370 0.01360 -2.66609 Item Value Threshold Converged? Maximum Force 0.025463 0.000450 NO RMS Force 0.009403 0.000300 NO Maximum Displacement 0.068328 0.001800 NO RMS Displacement 0.028061 0.001200 NO Predicted change in Energy=-3.117096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004120 0.018634 0.009102 2 1 0 0.010071 -0.009046 1.093365 3 1 0 0.989529 0.034519 -0.446915 4 6 0 -1.073125 -0.454565 -0.705275 5 1 0 -0.932389 -0.753263 -1.741139 6 6 0 -2.376291 -0.317724 -0.224826 7 1 0 -3.201599 -0.514978 -0.904531 8 6 0 -2.631581 0.295402 0.980834 9 1 0 -1.944035 0.196098 1.813808 10 1 0 -3.654740 0.522215 1.265330 11 1 0 -2.585924 2.514027 -0.054584 12 6 0 -1.784605 2.249381 0.626519 13 1 0 -1.949804 2.532059 1.662370 14 6 0 -0.495802 2.114075 0.151326 15 1 0 0.344784 2.291164 0.816338 16 1 0 -0.289286 2.272896 -0.901372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084633 0.000000 3 H 1.085926 1.825842 0.000000 4 C 1.376484 2.146371 2.135532 0.000000 5 H 2.129840 3.078393 2.447322 1.087217 0.000000 6 C 2.415411 2.743653 3.391481 1.395635 2.138633 7 H 3.375811 3.816069 4.251696 2.138634 2.430228 8 C 2.822726 2.661518 3.901149 2.415409 3.375809 9 H 2.661534 2.092761 3.707125 2.743652 3.816067 10 H 3.901148 3.707108 4.973818 3.391477 4.251693 11 H 3.597133 3.797746 4.368724 3.394775 4.031604 12 C 2.925230 2.922208 3.708597 3.096966 3.917645 13 H 3.587258 3.259154 4.396188 3.910784 4.838631 14 C 2.158940 2.377180 2.624625 2.768570 3.463187 15 H 2.435585 2.340885 2.665324 3.444532 4.176170 16 H 2.448825 3.045628 2.617677 2.844626 3.205687 6 7 8 9 10 6 C 0.000000 7 H 1.087217 0.000000 8 C 1.376486 2.129844 0.000000 9 H 2.146366 3.078386 1.084632 0.000000 10 H 2.135531 2.447325 1.085926 1.825840 0.000000 11 H 2.844599 3.205673 2.448769 3.045604 2.617605 12 C 2.768557 3.463186 2.158921 2.377192 2.624611 13 H 3.444512 4.176171 2.435558 2.340871 2.665318 14 C 3.096995 3.917664 2.925270 2.922304 3.708627 15 H 3.910827 4.838663 3.587321 3.259285 4.396245 16 H 3.394792 4.031602 3.597155 3.797826 4.368725 11 12 13 14 15 11 H 0.000000 12 C 1.084458 0.000000 13 H 1.831094 1.086364 0.000000 14 C 2.137983 1.380264 2.138244 0.000000 15 H 3.065489 2.138242 2.457425 1.086364 0.000000 16 H 2.459622 2.137986 3.065495 1.084457 1.831095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403884 1.411380 0.501543 2 1 0 0.111079 1.046365 1.480041 3 1 0 0.319513 2.486923 0.377749 4 6 0 1.276821 0.697893 -0.288156 5 1 0 1.829979 1.215231 -1.068169 6 6 0 1.276909 -0.697742 -0.288169 7 1 0 1.830128 -1.214997 -1.068192 8 6 0 0.404056 -1.411346 0.501522 9 1 0 0.111254 -1.046396 1.480044 10 1 0 0.319807 -2.486895 0.377700 11 1 0 -1.373808 -1.229901 -1.172618 12 6 0 -1.491207 -0.690212 -0.239343 13 1 0 -2.024363 -1.228815 0.539013 14 6 0 -1.491308 0.690052 -0.239374 15 1 0 -2.024546 1.228609 0.538958 16 1 0 -1.373971 1.229721 -1.172667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4186518 3.7389254 2.4051551 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8369317090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.727D+00 DiagD=T ESCF= 100.185881 Diff= 0.958D+02 RMSDP= 0.243D+00. It= 2 PL= 0.463D-01 DiagD=T ESCF= 20.116186 Diff=-0.801D+02 RMSDP= 0.456D-01. It= 3 PL= 0.263D-01 DiagD=F ESCF= 6.127087 Diff=-0.140D+02 RMSDP= 0.430D-01. It= 4 PL= 0.591D-02 DiagD=F ESCF= -1.040275 Diff=-0.717D+01 RMSDP= 0.742D-02. It= 5 PL= 0.519D-02 DiagD=F ESCF= 3.171000 Diff= 0.421D+01 RMSDP= 0.340D-02. It= 6 PL= 0.164D-02 DiagD=F ESCF= 3.105082 Diff=-0.659D-01 RMSDP= 0.167D-02. It= 7 PL= 0.562D-03 DiagD=F ESCF= 3.092489 Diff=-0.126D-01 RMSDP= 0.547D-03. It= 8 PL= 0.191D-03 DiagD=F ESCF= 3.094165 Diff= 0.168D-02 RMSDP= 0.364D-03. It= 9 PL= 0.107D-03 DiagD=F ESCF= 3.093553 Diff=-0.613D-03 RMSDP= 0.612D-03. It= 10 PL= 0.537D-04 DiagD=F ESCF= 3.092358 Diff=-0.119D-02 RMSDP= 0.125D-03. It= 11 PL= 0.237D-04 DiagD=F ESCF= 3.092907 Diff= 0.549D-03 RMSDP= 0.678D-04. 3-point extrapolation. It= 12 PL= 0.172D-04 DiagD=F ESCF= 3.092885 Diff=-0.220D-04 RMSDP= 0.116D-03. It= 13 PL= 0.635D-04 DiagD=F ESCF= 3.092851 Diff=-0.336D-04 RMSDP= 0.833D-04. It= 14 PL= 0.245D-04 DiagD=F ESCF= 3.092910 Diff= 0.589D-04 RMSDP= 0.708D-04. It= 15 PL= 0.169D-04 DiagD=F ESCF= 3.092887 Diff=-0.232D-04 RMSDP= 0.162D-03. It= 16 PL= 0.106D-04 DiagD=F ESCF= 3.092811 Diff=-0.761D-04 RMSDP= 0.164D-04. It= 17 PL= 0.775D-05 DiagD=F ESCF= 3.092861 Diff= 0.497D-04 RMSDP= 0.540D-05. It= 18 PL= 0.220D-05 DiagD=F ESCF= 3.092860 Diff=-0.149D-06 RMSDP= 0.497D-05. It= 19 PL= 0.794D-06 DiagD=F ESCF= 3.092860 Diff=-0.996D-07 RMSDP= 0.201D-05. It= 20 PL= 0.457D-06 DiagD=F ESCF= 3.092860 Diff= 0.530D-08 RMSDP= 0.142D-05. 3-point extrapolation. It= 21 PL= 0.380D-06 DiagD=F ESCF= 3.092860 Diff=-0.947D-08 RMSDP= 0.380D-05. It= 22 PL= 0.161D-05 DiagD=F ESCF= 3.092860 Diff=-0.480D-08 RMSDP= 0.148D-05. It= 23 PL= 0.529D-06 DiagD=F ESCF= 3.092860 Diff= 0.972D-08 RMSDP= 0.126D-05. It= 24 PL= 0.317D-06 DiagD=F ESCF= 3.092860 Diff=-0.732D-08 RMSDP= 0.278D-05. It= 25 PL= 0.154D-06 DiagD=F ESCF= 3.092860 Diff=-0.226D-07 RMSDP= 0.307D-06. 4-point extrapolation. It= 26 PL= 0.143D-06 DiagD=F ESCF= 3.092860 Diff= 0.143D-07 RMSDP= 0.115D-06. It= 27 PL= 0.184D-07 DiagD=F ESCF= 3.092860 Diff= 0.965D-09 RMSDP= 0.983D-07. It= 28 PL= 0.381D-07 DiagD=F ESCF= 3.092860 Diff=-0.106D-08 RMSDP= 0.549D-07. Energy= 0.113662751963 NIter= 29. Dipole moment= -0.224190 -0.000018 0.037336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003967928 -0.008894332 -0.005017556 2 1 -0.000098370 0.002156203 0.011698439 3 1 0.008411915 0.002810047 -0.004500228 4 6 0.007843343 0.006890095 0.003650318 5 1 0.000857758 -0.004553051 -0.010031702 6 6 -0.002224323 0.007948779 0.007362728 7 1 -0.007920710 -0.003630666 -0.006795056 8 6 -0.001903553 -0.009115098 -0.005779731 9 1 0.007989627 0.001308025 0.008717437 10 1 -0.008635063 0.004600549 0.001784699 11 1 -0.009160449 -0.001162247 -0.006662731 12 6 0.014846343 0.002126509 -0.005276714 13 1 -0.002490915 -0.001075637 0.010150971 14 6 -0.014046577 0.005156016 0.005378329 15 1 0.008182342 -0.002196944 0.006215331 16 1 0.002316562 -0.002368247 -0.010894535 ------------------------------------------------------------------- Cartesian Forces: Max 0.014846343 RMS 0.006763256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012048188 RMS 0.004901830 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03721 0.00868 0.01239 0.01559 0.01615 Eigenvalues --- 0.01663 0.01686 0.01729 0.02140 0.02353 Eigenvalues --- 0.02745 0.02925 0.02927 0.03068 0.03593 Eigenvalues --- 0.06452 0.09230 0.09739 0.10022 0.10476 Eigenvalues --- 0.11607 0.11819 0.11858 0.12594 0.12787 Eigenvalues --- 0.13569 0.16209 0.18241 0.38123 0.38314 Eigenvalues --- 0.38896 0.38958 0.39441 0.40475 0.40622 Eigenvalues --- 0.40818 0.40870 0.41962 0.48710 0.66893 Eigenvalues --- 0.70195 0.784401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00911 -0.01376 -0.09330 0.40122 0.12660 R6 R7 R8 R9 R10 1 0.10926 0.08884 0.25076 0.00067 0.09083 R11 R12 R13 R14 R15 1 0.20483 0.00067 -0.09331 0.20485 -0.00910 R16 R17 R18 R19 R20 1 -0.01376 0.10929 0.40119 0.12663 0.08878 R21 R22 R23 R24 R25 1 0.25067 -0.00829 -0.00865 -0.10872 -0.00865 R26 A1 A2 A3 A4 1 -0.00829 0.01148 0.04410 0.04959 0.00918 A5 A6 A7 A8 A9 1 0.03657 -0.04403 -0.04403 0.03659 0.00916 A10 A11 A12 A13 A14 1 0.04414 0.04959 0.01148 0.00481 0.05466 A15 A16 A17 A18 D1 1 0.05615 0.05615 0.05466 0.00480 -0.19574 D2 D3 D4 D5 D6 1 -0.19922 0.07848 0.07499 0.00988 0.00000 D7 D8 D9 D10 D11 1 0.00000 -0.00988 0.19927 -0.07499 0.19578 D12 D13 D14 D15 D16 1 -0.07847 0.27430 0.00001 -0.00001 -0.27430 RFO step: Lambda0=1.625852176D-03 Lambda=-5.10134028D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.03076902 RMS(Int)= 0.00036941 Iteration 2 RMS(Cart)= 0.00031679 RMS(Int)= 0.00004691 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04966 0.01134 0.00000 0.02527 0.02527 2.07493 R2 2.05210 0.00823 0.00000 0.02104 0.02106 2.07316 R3 2.60118 0.00262 0.00000 0.01072 0.01073 2.61190 R4 4.07981 0.00075 0.00000 -0.07780 -0.07785 4.00196 R5 4.60259 -0.00085 0.00000 -0.07584 -0.07581 4.52678 R6 4.62761 -0.00102 0.00000 -0.07804 -0.07801 4.54960 R7 4.49222 0.00070 0.00000 -0.01184 -0.01184 4.48038 R8 4.95982 0.00223 0.00000 -0.08434 -0.08436 4.87546 R9 2.05454 0.01092 0.00000 0.02321 0.02321 2.07775 R10 2.63737 0.01205 0.00000 0.00144 0.00147 2.63884 R11 5.23184 -0.00105 0.00000 -0.10669 -0.10669 5.12515 R12 2.05454 0.01092 0.00000 0.02321 0.02321 2.07775 R13 2.60118 0.00262 0.00000 0.01071 0.01073 2.61191 R14 5.23181 -0.00105 0.00000 -0.10666 -0.10665 5.12516 R15 2.04966 0.01135 0.00000 0.02527 0.02527 2.07493 R16 2.05210 0.00824 0.00000 0.02105 0.02106 2.07316 R17 4.62750 -0.00102 0.00000 -0.07794 -0.07791 4.54959 R18 4.07977 0.00075 0.00000 -0.07779 -0.07784 4.00193 R19 4.60254 -0.00084 0.00000 -0.07579 -0.07576 4.52677 R20 4.49224 0.00070 0.00000 -0.01187 -0.01187 4.48038 R21 4.95980 0.00222 0.00000 -0.08436 -0.08438 4.87542 R22 2.04933 0.01115 0.00000 0.02429 0.02428 2.07361 R23 2.05293 0.01017 0.00000 0.02229 0.02227 2.07520 R24 2.60832 -0.00188 0.00000 0.00670 0.00667 2.61499 R25 2.05293 0.01017 0.00000 0.02229 0.02227 2.07520 R26 2.04933 0.01115 0.00000 0.02429 0.02428 2.07361 A1 1.99894 -0.00063 0.00000 0.00336 0.00331 2.00225 A2 2.11102 0.00147 0.00000 0.00377 0.00372 2.11475 A3 2.09123 0.00180 0.00000 -0.00025 -0.00030 2.09092 A4 2.08015 0.00111 0.00000 0.00604 0.00590 2.08605 A5 2.11576 -0.00045 0.00000 -0.00150 -0.00156 2.11419 A6 2.06667 -0.00053 0.00000 0.00079 0.00065 2.06732 A7 2.06667 -0.00053 0.00000 0.00079 0.00065 2.06732 A8 2.11575 -0.00045 0.00000 -0.00150 -0.00156 2.11419 A9 2.08016 0.00111 0.00000 0.00603 0.00590 2.08605 A10 2.11101 0.00147 0.00000 0.00377 0.00373 2.11474 A11 2.09122 0.00180 0.00000 -0.00025 -0.00030 2.09092 A12 1.99894 -0.00063 0.00000 0.00336 0.00331 2.00225 A13 2.00754 -0.00013 0.00000 0.00289 0.00285 2.01039 A14 2.09168 0.00112 0.00000 0.00066 0.00065 2.09233 A15 2.08951 0.00133 0.00000 0.00234 0.00232 2.09183 A16 2.08951 0.00133 0.00000 0.00234 0.00232 2.09183 A17 2.09169 0.00111 0.00000 0.00066 0.00064 2.09233 A18 2.00755 -0.00013 0.00000 0.00289 0.00285 2.01039 D1 -2.75661 -0.00238 0.00000 0.03391 0.03393 -2.72267 D2 0.60516 -0.00298 0.00000 0.00574 0.00570 0.61086 D3 -0.06204 0.00428 0.00000 0.05248 0.05250 -0.00954 D4 -2.98346 0.00368 0.00000 0.02430 0.02426 -2.95920 D5 2.92307 0.00080 0.00000 0.02862 0.02860 2.95167 D6 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.92307 -0.00080 0.00000 -0.02861 -0.02859 -2.95166 D9 -0.60522 0.00298 0.00000 -0.00570 -0.00566 -0.61087 D10 2.98344 -0.00368 0.00000 -0.02428 -0.02425 2.95920 D11 2.75656 0.00238 0.00000 -0.03388 -0.03390 2.72266 D12 0.06203 -0.00428 0.00000 -0.05246 -0.05249 0.00954 D13 2.66607 0.00544 0.00000 0.01467 0.01473 2.68080 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.66609 -0.00544 0.00000 -0.01467 -0.01473 -2.68082 Item Value Threshold Converged? Maximum Force 0.012048 0.000450 NO RMS Force 0.004902 0.000300 NO Maximum Displacement 0.083820 0.001800 NO RMS Displacement 0.030822 0.001200 NO Predicted change in Energy=-1.836396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010821 0.033591 0.018678 2 1 0 0.019260 -0.015094 1.115570 3 1 0 1.003617 0.073207 -0.446454 4 6 0 -1.071053 -0.424544 -0.709353 5 1 0 -0.927988 -0.737426 -1.753639 6 6 0 -2.374942 -0.287625 -0.228628 7 1 0 -3.210003 -0.497800 -0.912292 8 6 0 -2.627647 0.310657 0.991441 9 1 0 -1.937658 0.190395 1.837057 10 1 0 -3.657813 0.562701 1.272144 11 1 0 -2.605499 2.471440 -0.070057 12 6 0 -1.791334 2.220781 0.621595 13 1 0 -1.960838 2.509924 1.667348 14 6 0 -0.499229 2.085099 0.145208 15 1 0 0.352100 2.267048 0.814587 16 1 0 -0.292469 2.228540 -0.922853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098004 0.000000 3 H 1.097069 1.848425 0.000000 4 C 1.382160 2.164896 2.149681 0.000000 5 H 2.148705 3.106670 2.469202 1.099498 0.000000 6 C 2.419960 2.759229 3.404748 1.396413 2.149803 7 H 3.394523 3.843613 4.277575 2.149804 2.443947 8 C 2.825694 2.669764 3.912800 2.419960 3.394522 9 H 2.669768 2.095781 3.725487 2.759231 3.843616 10 H 3.912801 3.725484 4.992206 3.404748 4.277574 11 H 3.577165 3.804986 4.349588 3.339153 3.993158 12 C 2.897425 2.919143 3.683009 3.047617 3.890770 13 H 3.569003 3.255912 4.381066 3.879629 4.828583 14 C 2.117746 2.370916 2.579985 2.712114 3.428717 15 H 2.395469 2.325842 2.612974 3.404764 4.154668 16 H 2.407544 3.047332 2.559738 2.773198 3.145004 6 7 8 9 10 6 C 0.000000 7 H 1.099498 0.000000 8 C 1.382161 2.148706 0.000000 9 H 2.164896 3.106669 1.098005 0.000000 10 H 2.149681 2.469202 1.097070 1.848424 0.000000 11 H 2.773219 3.145023 2.407540 3.047337 2.559718 12 C 2.712118 3.428719 2.117730 2.370913 2.579960 13 H 3.404774 4.154679 2.395466 2.325844 2.612965 14 C 3.047602 3.890754 2.897399 2.919133 3.682980 15 H 3.879614 4.828568 3.568982 3.255906 4.381045 16 H 3.339121 3.993125 3.577129 3.804968 4.349549 11 12 13 14 15 11 H 0.000000 12 C 1.097305 0.000000 13 H 1.853549 1.098150 0.000000 14 C 2.152202 1.383796 2.152601 0.000000 15 H 3.093826 2.152601 2.477069 1.098150 0.000000 16 H 2.477169 2.152202 3.093828 1.097305 1.853550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384023 -1.412821 0.511938 2 1 0 -0.096083 -1.047887 1.506688 3 1 0 -0.280252 -2.496085 0.372899 4 6 0 -1.256202 -0.698106 -0.287344 5 1 0 -1.832863 -1.221823 -1.063281 6 6 0 -1.256085 0.698307 -0.287342 7 1 0 -1.832661 1.222124 -1.063275 8 6 0 -0.383780 1.412873 0.511938 9 1 0 -0.095911 1.047894 1.506692 10 1 0 -0.279828 2.496120 0.372900 11 1 0 1.309752 1.238490 -1.190352 12 6 0 1.455770 0.691786 -0.250208 13 1 0 2.005269 1.238370 0.527757 14 6 0 1.455651 -0.692010 -0.250216 15 1 0 2.005058 -1.238699 0.527741 16 1 0 1.309527 -1.238679 -1.190364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3822325 3.8566723 2.4552007 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0576303521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.403215 Diff= 0.961D+02 RMSDP= 0.243D+00. It= 2 PL= 0.453D-01 DiagD=T ESCF= 19.972664 Diff=-0.804D+02 RMSDP= 0.456D-01. It= 3 PL= 0.249D-01 DiagD=F ESCF= 6.006549 Diff=-0.140D+02 RMSDP= 0.424D-01. It= 4 PL= 0.603D-02 DiagD=F ESCF= -0.982885 Diff=-0.699D+01 RMSDP= 0.717D-02. It= 5 PL= 0.480D-02 DiagD=F ESCF= 3.113854 Diff= 0.410D+01 RMSDP= 0.334D-02. It= 6 PL= 0.171D-02 DiagD=F ESCF= 3.050444 Diff=-0.634D-01 RMSDP= 0.165D-02. It= 7 PL= 0.512D-03 DiagD=F ESCF= 3.038328 Diff=-0.121D-01 RMSDP= 0.491D-03. It= 8 PL= 0.167D-03 DiagD=F ESCF= 3.040522 Diff= 0.219D-02 RMSDP= 0.328D-03. It= 9 PL= 0.993D-04 DiagD=F ESCF= 3.040019 Diff=-0.503D-03 RMSDP= 0.563D-03. It= 10 PL= 0.583D-04 DiagD=F ESCF= 3.039000 Diff=-0.102D-02 RMSDP= 0.119D-03. It= 11 PL= 0.286D-04 DiagD=F ESCF= 3.039461 Diff= 0.461D-03 RMSDP= 0.677D-04. 3-point extrapolation. It= 12 PL= 0.179D-04 DiagD=F ESCF= 3.039439 Diff=-0.220D-04 RMSDP= 0.119D-03. It= 13 PL= 0.682D-04 DiagD=F ESCF= 3.039408 Diff=-0.314D-04 RMSDP= 0.817D-04. It= 14 PL= 0.265D-04 DiagD=F ESCF= 3.039463 Diff= 0.557D-04 RMSDP= 0.699D-04. It= 15 PL= 0.186D-04 DiagD=F ESCF= 3.039441 Diff=-0.227D-04 RMSDP= 0.159D-03. It= 16 PL= 0.134D-04 DiagD=F ESCF= 3.039365 Diff=-0.751D-04 RMSDP= 0.183D-04. 4-point extrapolation. It= 17 PL= 0.676D-05 DiagD=F ESCF= 3.039413 Diff= 0.476D-04 RMSDP= 0.730D-05. It= 18 PL= 0.169D-05 DiagD=F ESCF= 3.039416 Diff= 0.319D-05 RMSDP= 0.698D-05. It= 19 PL= 0.162D-05 DiagD=F ESCF= 3.039413 Diff=-0.361D-05 RMSDP= 0.358D-05. It= 20 PL= 0.948D-06 DiagD=F ESCF= 3.039413 Diff=-0.376D-07 RMSDP= 0.258D-05. 3-point extrapolation. It= 21 PL= 0.699D-06 DiagD=F ESCF= 3.039413 Diff=-0.320D-07 RMSDP= 0.617D-05. It= 22 PL= 0.283D-05 DiagD=F ESCF= 3.039413 Diff=-0.196D-07 RMSDP= 0.279D-05. It= 23 PL= 0.991D-06 DiagD=F ESCF= 3.039413 Diff= 0.387D-07 RMSDP= 0.236D-05. It= 24 PL= 0.611D-06 DiagD=F ESCF= 3.039413 Diff=-0.259D-07 RMSDP= 0.539D-05. It= 25 PL= 0.429D-06 DiagD=F ESCF= 3.039412 Diff=-0.858D-07 RMSDP= 0.615D-06. 4-point extrapolation. It= 26 PL= 0.208D-06 DiagD=F ESCF= 3.039412 Diff= 0.544D-07 RMSDP= 0.244D-06. It= 27 PL= 0.563D-07 DiagD=F ESCF= 3.039412 Diff= 0.358D-08 RMSDP= 0.234D-06. It= 28 PL= 0.536D-07 DiagD=F ESCF= 3.039412 Diff=-0.406D-08 RMSDP= 0.119D-06. It= 29 PL= 0.341D-07 DiagD=F ESCF= 3.039412 Diff=-0.282D-10 RMSDP= 0.856D-07. Energy= 0.111698539385 NIter= 30. Dipole moment= 0.221016 -0.000018 0.046016 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342592 0.000765479 -0.000474163 2 1 0.000049826 0.000081654 0.001965356 3 1 0.001261821 0.000612431 -0.000557013 4 6 -0.000799657 0.001093789 0.000332441 5 1 0.000140737 -0.001045107 -0.001429328 6 6 0.001008597 0.000904439 -0.000334221 7 1 -0.001214941 -0.000902599 -0.000929538 8 6 0.000089416 0.000719500 -0.000633304 9 1 0.001241461 -0.000043259 0.001525794 10 1 -0.001184533 0.000868954 0.000344895 11 1 -0.001406164 -0.000067812 -0.001049271 12 6 0.000197600 -0.001262850 0.000120474 13 1 -0.000348511 -0.000047174 0.001551172 14 6 -0.000299596 -0.001209642 0.000304060 15 1 0.001247712 -0.000214898 0.000962537 16 1 0.000358825 -0.000252906 -0.001699892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965356 RMS 0.000899930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002002536 RMS 0.000810654 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04495 0.00868 0.01239 0.01559 0.01616 Eigenvalues --- 0.01663 0.01684 0.01728 0.02152 0.02353 Eigenvalues --- 0.02747 0.02926 0.02978 0.03508 0.03593 Eigenvalues --- 0.06451 0.09224 0.09752 0.10022 0.10475 Eigenvalues --- 0.11601 0.11813 0.11858 0.12591 0.12792 Eigenvalues --- 0.13565 0.16208 0.18239 0.38107 0.38307 Eigenvalues --- 0.38865 0.38957 0.39435 0.40459 0.40550 Eigenvalues --- 0.40609 0.40812 0.41962 0.48656 0.66880 Eigenvalues --- 0.70188 0.783661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01457 -0.01699 -0.09779 0.40413 0.12728 R6 R7 R8 R9 R10 1 0.11084 0.09491 0.25011 -0.00297 0.09415 R11 R12 R13 R14 R15 1 0.19843 -0.00297 -0.09780 0.19847 -0.01455 R16 R17 R18 R19 R20 1 -0.01699 0.11089 0.40409 0.12733 0.09484 R21 R22 R23 R24 R25 1 0.24998 -0.01206 -0.01196 -0.11321 -0.01195 R26 A1 A2 A3 A4 1 -0.01205 0.01028 0.04418 0.04541 0.00728 A5 A6 A7 A8 A9 1 0.03727 -0.04444 -0.04444 0.03729 0.00726 A10 A11 A12 A13 A14 1 0.04422 0.04540 0.01027 0.00138 0.05332 A15 A16 A17 A18 D1 1 0.05497 0.05497 0.05331 0.00138 -0.20173 D2 D3 D4 D5 D6 1 -0.19748 0.07099 0.07524 0.00122 0.00000 D7 D8 D9 D10 D11 1 0.00000 -0.00121 0.19752 -0.07523 0.20177 D12 D13 D14 D15 D16 1 -0.07098 0.26884 0.00001 -0.00002 -0.26885 RFO step: Lambda0=2.243969794D-05 Lambda=-1.32599389D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554875 RMS(Int)= 0.00003522 Iteration 2 RMS(Cart)= 0.00003346 RMS(Int)= 0.00002007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00200 0.00000 0.00449 0.00449 2.07942 R2 2.07316 0.00145 0.00000 0.00313 0.00314 2.07630 R3 2.61190 0.00144 0.00000 -0.00095 -0.00095 2.61095 R4 4.00196 -0.00076 0.00000 0.00838 0.00839 4.01035 R5 4.52678 -0.00031 0.00000 -0.00338 -0.00338 4.52340 R6 4.54960 -0.00032 0.00000 -0.00736 -0.00736 4.54224 R7 4.48038 -0.00009 0.00000 -0.00556 -0.00556 4.47482 R8 4.87546 -0.00009 0.00000 0.00060 0.00059 4.87605 R9 2.07775 0.00167 0.00000 0.00390 0.00390 2.08165 R10 2.63884 0.00058 0.00000 0.00248 0.00248 2.64132 R11 5.12515 -0.00010 0.00000 0.00573 0.00573 5.13089 R12 2.07775 0.00167 0.00000 0.00390 0.00390 2.08165 R13 2.61191 0.00144 0.00000 -0.00095 -0.00095 2.61095 R14 5.12516 -0.00010 0.00000 0.00572 0.00572 5.13088 R15 2.07493 0.00200 0.00000 0.00449 0.00449 2.07942 R16 2.07316 0.00145 0.00000 0.00313 0.00314 2.07630 R17 4.54959 -0.00032 0.00000 -0.00736 -0.00736 4.54223 R18 4.00193 -0.00076 0.00000 0.00840 0.00841 4.01034 R19 4.52677 -0.00031 0.00000 -0.00338 -0.00339 4.52339 R20 4.48038 -0.00009 0.00000 -0.00557 -0.00557 4.47481 R21 4.87542 -0.00009 0.00000 0.00063 0.00062 4.87604 R22 2.07361 0.00184 0.00000 0.00387 0.00387 2.07747 R23 2.07520 0.00166 0.00000 0.00346 0.00346 2.07866 R24 2.61499 0.00115 0.00000 -0.00208 -0.00208 2.61292 R25 2.07520 0.00166 0.00000 0.00346 0.00346 2.07866 R26 2.07361 0.00184 0.00000 0.00387 0.00387 2.07747 A1 2.00225 -0.00015 0.00000 0.00081 0.00078 2.00303 A2 2.11475 0.00004 0.00000 0.00143 0.00140 2.11615 A3 2.09092 0.00030 0.00000 0.00327 0.00323 2.09416 A4 2.08605 0.00020 0.00000 0.00206 0.00204 2.08809 A5 2.11419 -0.00003 0.00000 0.00107 0.00105 2.11525 A6 2.06732 -0.00011 0.00000 -0.00116 -0.00119 2.06613 A7 2.06732 -0.00011 0.00000 -0.00116 -0.00119 2.06613 A8 2.11419 -0.00003 0.00000 0.00107 0.00106 2.11525 A9 2.08605 0.00020 0.00000 0.00206 0.00204 2.08809 A10 2.11474 0.00004 0.00000 0.00144 0.00140 2.11615 A11 2.09092 0.00030 0.00000 0.00327 0.00323 2.09416 A12 2.00225 -0.00015 0.00000 0.00081 0.00078 2.00303 A13 2.01039 0.00004 0.00000 0.00217 0.00213 2.01252 A14 2.09233 0.00005 0.00000 0.00227 0.00222 2.09455 A15 2.09183 0.00005 0.00000 0.00237 0.00233 2.09416 A16 2.09183 0.00005 0.00000 0.00237 0.00233 2.09416 A17 2.09233 0.00005 0.00000 0.00227 0.00222 2.09455 A18 2.01039 0.00004 0.00000 0.00217 0.00213 2.01252 D1 -2.72267 0.00009 0.00000 0.00294 0.00294 -2.71973 D2 0.61086 -0.00024 0.00000 -0.00892 -0.00894 0.60192 D3 -0.00954 0.00059 0.00000 0.01807 0.01808 0.00854 D4 -2.95920 0.00026 0.00000 0.00621 0.00620 -2.95299 D5 2.95167 0.00037 0.00000 0.01208 0.01207 2.96374 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.95166 -0.00037 0.00000 -0.01209 -0.01208 -2.96373 D9 -0.61087 0.00024 0.00000 0.00894 0.00895 -0.60192 D10 2.95920 -0.00026 0.00000 -0.00620 -0.00620 2.95300 D11 2.72266 -0.00009 0.00000 -0.00292 -0.00292 2.71973 D12 0.00954 -0.00059 0.00000 -0.01807 -0.01808 -0.00853 D13 2.68080 0.00036 0.00000 0.01725 0.01726 2.69806 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D16 -2.68082 -0.00036 0.00000 -0.01724 -0.01725 -2.69807 Item Value Threshold Converged? Maximum Force 0.002003 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.015338 0.001800 NO RMS Displacement 0.005536 0.001200 NO Predicted change in Energy=-5.520270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011591 0.032936 0.016184 2 1 0 0.018767 -0.009430 1.115728 3 1 0 1.005853 0.079066 -0.449133 4 6 0 -1.070952 -0.422582 -0.711538 5 1 0 -0.928843 -0.745543 -1.755061 6 6 0 -2.376068 -0.285535 -0.230360 7 1 0 -3.211773 -0.505818 -0.913376 8 6 0 -2.629948 0.310319 0.990083 9 1 0 -1.936152 0.195853 1.836481 10 1 0 -3.660132 0.569025 1.271150 11 1 0 -2.608148 2.468057 -0.068785 12 6 0 -1.789675 2.224266 0.623490 13 1 0 -1.962042 2.505148 1.672944 14 6 0 -0.498595 2.088696 0.147485 15 1 0 0.355724 2.261770 0.818413 16 1 0 -0.290281 2.224665 -0.923353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100383 0.000000 3 H 1.098730 1.852286 0.000000 4 C 1.381657 2.167276 2.152586 0.000000 5 H 2.151222 3.111472 2.475576 1.101562 0.000000 6 C 2.421389 2.761055 3.408546 1.397728 2.151925 7 H 3.397708 3.847084 4.283222 2.151925 2.444928 8 C 2.828984 2.670902 3.917126 2.421390 3.397708 9 H 2.670903 2.093641 3.727340 2.761056 3.847086 10 H 3.917127 3.727341 4.997085 3.408547 4.283221 11 H 3.577718 3.800223 4.348902 3.336450 3.998852 12 C 2.900914 2.915846 3.683393 3.050355 3.901064 13 H 3.570982 3.249184 4.381494 3.879613 4.835877 14 C 2.122187 2.367972 2.580297 2.715148 3.440597 15 H 2.393678 2.315229 2.606442 3.403219 4.161347 16 H 2.403649 3.040483 2.551165 2.768073 3.149862 6 7 8 9 10 6 C 0.000000 7 H 1.101562 0.000000 8 C 1.381658 2.151222 0.000000 9 H 2.167277 3.111473 1.100384 0.000000 10 H 2.152586 2.475574 1.098730 1.852286 0.000000 11 H 2.768074 3.149862 2.403646 3.040481 2.551160 12 C 2.715145 3.440592 2.122179 2.367965 2.580289 13 H 3.403218 4.161346 2.393674 2.315223 2.606439 14 C 3.050352 3.901060 2.900908 2.915842 3.683388 15 H 3.879610 4.835873 3.570976 3.249180 4.381490 16 H 3.336442 3.998844 3.577709 3.800217 4.348894 11 12 13 14 15 11 H 0.000000 12 C 1.099352 0.000000 13 H 1.858076 1.099981 0.000000 14 C 2.154275 1.382696 2.154562 0.000000 15 H 3.100679 2.154562 2.482236 1.099981 0.000000 16 H 2.482344 2.154276 3.100679 1.099352 1.858076 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384917 -1.414485 0.511772 2 1 0 -0.088405 -1.046821 1.505626 3 1 0 -0.275084 -2.498538 0.370447 4 6 0 -1.256507 -0.698836 -0.286448 5 1 0 -1.844172 -1.222423 -1.057127 6 6 0 -1.256474 0.698891 -0.286447 7 1 0 -1.844115 1.222506 -1.057126 8 6 0 -0.384850 1.414499 0.511772 9 1 0 -0.088354 1.046821 1.505626 10 1 0 -0.274970 2.498547 0.370449 11 1 0 1.302850 1.241146 -1.190911 12 6 0 1.458438 0.691318 -0.251732 13 1 0 2.002460 1.241074 0.530423 14 6 0 1.458409 -0.691379 -0.251735 15 1 0 2.002405 -1.241162 0.530419 16 1 0 1.302792 -1.241198 -1.190914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771124 3.8501672 2.4502737 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9670306474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.803299 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.429629 Diff=-0.537D+01 RMSDP= 0.583D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071713 Diff=-0.358D+00 RMSDP= 0.246D-02. It= 4 PL= 0.135D-02 DiagD=F ESCF= 3.026169 Diff=-0.455D-01 RMSDP= 0.308D-03. It= 5 PL= 0.534D-03 DiagD=F ESCF= 3.037888 Diff= 0.117D-01 RMSDP= 0.195D-03. It= 6 PL= 0.224D-03 DiagD=F ESCF= 3.037683 Diff=-0.205D-03 RMSDP= 0.247D-03. It= 7 PL= 0.677D-04 DiagD=F ESCF= 3.037451 Diff=-0.231D-03 RMSDP= 0.745D-04. It= 8 PL= 0.401D-04 DiagD=F ESCF= 3.037504 Diff= 0.526D-04 RMSDP= 0.564D-04. 3-point extrapolation. It= 9 PL= 0.253D-04 DiagD=F ESCF= 3.037488 Diff=-0.157D-04 RMSDP= 0.123D-03. It= 10 PL= 0.886D-04 DiagD=F ESCF= 3.037478 Diff=-0.106D-04 RMSDP= 0.682D-04. It= 11 PL= 0.299D-04 DiagD=F ESCF= 3.037498 Diff= 0.202D-04 RMSDP= 0.514D-04. It= 12 PL= 0.198D-04 DiagD=F ESCF= 3.037485 Diff=-0.131D-04 RMSDP= 0.124D-03. 3-point extrapolation. It= 13 PL= 0.341D-05 DiagD=F ESCF= 3.037439 Diff=-0.462D-04 RMSDP= 0.872D-05. It= 14 PL= 0.215D-05 DiagD=F ESCF= 3.037470 Diff= 0.314D-04 RMSDP= 0.649D-05. It= 15 PL= 0.152D-05 DiagD=F ESCF= 3.037468 Diff=-0.243D-05 RMSDP= 0.147D-04. It= 16 PL= 0.854D-06 DiagD=F ESCF= 3.037467 Diff=-0.661D-06 RMSDP= 0.133D-05. 4-point extrapolation. It= 17 PL= 0.519D-06 DiagD=F ESCF= 3.037467 Diff= 0.395D-06 RMSDP= 0.101D-05. It= 18 PL= 0.488D-06 DiagD=F ESCF= 3.037467 Diff= 0.196D-07 RMSDP= 0.678D-06. It= 19 PL= 0.209D-06 DiagD=F ESCF= 3.037467 Diff=-0.284D-07 RMSDP= 0.513D-06. It= 20 PL= 0.162D-06 DiagD=F ESCF= 3.037467 Diff=-0.130D-08 RMSDP= 0.388D-06. 3-point extrapolation. It= 21 PL= 0.110D-06 DiagD=F ESCF= 3.037467 Diff=-0.750D-09 RMSDP= 0.110D-05. It= 22 PL= 0.475D-06 DiagD=F ESCF= 3.037467 Diff=-0.267D-09 RMSDP= 0.440D-06. It= 23 PL= 0.129D-06 DiagD=F ESCF= 3.037467 Diff= 0.550D-09 RMSDP= 0.332D-06. It= 24 PL= 0.933D-07 DiagD=F ESCF= 3.037467 Diff=-0.548D-09 RMSDP= 0.882D-06. It= 25 PL= 0.168D-07 DiagD=F ESCF= 3.037467 Diff=-0.227D-08 RMSDP= 0.377D-07. Energy= 0.111627055583 NIter= 26. Dipole moment= 0.214189 -0.000004 0.049339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241800 -0.000916140 -0.000395423 2 1 0.000024646 0.000062602 0.000225375 3 1 0.000068316 0.000140188 -0.000022128 4 6 0.000714814 0.000386339 0.000259870 5 1 0.000013257 -0.000077150 -0.000176936 6 6 -0.000293954 0.000492166 0.000631844 7 1 -0.000137763 -0.000061339 -0.000121314 8 6 -0.000241933 -0.000916455 -0.000395242 9 1 0.000137779 0.000050469 0.000183383 10 1 -0.000039380 0.000151557 0.000017673 11 1 -0.000176312 -0.000094883 -0.000055291 12 6 0.000954342 0.000510184 -0.000427795 13 1 -0.000102724 -0.000142221 0.000129776 14 6 -0.000891218 0.000703324 0.000252703 15 1 0.000133743 -0.000167102 0.000042592 16 1 0.000078185 -0.000121539 -0.000149091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954342 RMS 0.000373267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000554224 RMS 0.000172020 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.05889 0.00868 0.01239 0.01559 0.01576 Eigenvalues --- 0.01663 0.01728 0.01788 0.02259 0.02353 Eigenvalues --- 0.02790 0.02926 0.03043 0.03224 0.03593 Eigenvalues --- 0.06451 0.09220 0.09673 0.10021 0.10473 Eigenvalues --- 0.11602 0.11809 0.11858 0.12590 0.12785 Eigenvalues --- 0.13565 0.16176 0.18239 0.38111 0.38286 Eigenvalues --- 0.38685 0.38958 0.39411 0.40245 0.40471 Eigenvalues --- 0.40612 0.40813 0.41962 0.48522 0.66866 Eigenvalues --- 0.70187 0.783861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00681 -0.01420 -0.10966 0.40262 0.09301 R6 R7 R8 R9 R10 1 0.07798 0.08765 0.21639 0.00451 0.10492 R11 R12 R13 R14 R15 1 0.17290 0.00451 -0.10967 0.17293 -0.00681 R16 R17 R18 R19 R20 1 -0.01419 0.07805 0.40264 0.09306 0.08761 R21 R22 R23 R24 R25 1 0.21636 -0.00599 -0.00662 -0.12781 -0.00662 R26 A1 A2 A3 A4 1 -0.00599 0.00588 0.04932 0.05378 0.01124 A5 A6 A7 A8 A9 1 0.03994 -0.04682 -0.04683 0.03996 0.01123 A10 A11 A12 A13 A14 1 0.04934 0.05378 0.00587 -0.00311 0.06039 A15 A16 A17 A18 D1 1 0.06161 0.06161 0.06038 -0.00311 -0.18426 D2 D3 D4 D5 D6 1 -0.20774 0.12476 0.10129 0.02887 -0.00001 D7 D8 D9 D10 D11 1 0.00000 -0.02889 0.20781 -0.10126 0.18433 D12 D13 D14 D15 D16 1 -0.12474 0.30364 0.00004 -0.00001 -0.30361 RFO step: Lambda0=1.314038937D-05 Lambda=-8.84920670D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226259 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07942 0.00018 0.00000 0.00073 0.00073 2.08015 R2 2.07630 0.00003 0.00000 0.00034 0.00034 2.07664 R3 2.61095 -0.00044 0.00000 0.00046 0.00046 2.61142 R4 4.01035 0.00030 0.00000 -0.00604 -0.00604 4.00431 R5 4.52340 -0.00003 0.00000 -0.00615 -0.00615 4.51725 R6 4.54224 0.00002 0.00000 -0.00180 -0.00180 4.54044 R7 4.47482 0.00009 0.00000 0.00264 0.00264 4.47745 R8 4.87605 0.00008 0.00000 -0.00771 -0.00771 4.86835 R9 2.08165 0.00019 0.00000 0.00055 0.00055 2.08220 R10 2.64132 0.00045 0.00000 -0.00054 -0.00054 2.64078 R11 5.13089 -0.00008 0.00000 -0.00819 -0.00819 5.12269 R12 2.08165 0.00019 0.00000 0.00055 0.00055 2.08220 R13 2.61095 -0.00044 0.00000 0.00046 0.00046 2.61142 R14 5.13088 -0.00008 0.00000 -0.00819 -0.00819 5.12269 R15 2.07942 0.00018 0.00000 0.00073 0.00073 2.08015 R16 2.07630 0.00003 0.00000 0.00034 0.00034 2.07664 R17 4.54223 0.00002 0.00000 -0.00179 -0.00179 4.54044 R18 4.01034 0.00030 0.00000 -0.00603 -0.00603 4.00430 R19 4.52339 -0.00003 0.00000 -0.00614 -0.00614 4.51724 R20 4.47481 0.00009 0.00000 0.00265 0.00265 4.47745 R21 4.87604 0.00008 0.00000 -0.00770 -0.00770 4.86834 R22 2.07747 0.00013 0.00000 0.00057 0.00057 2.07805 R23 2.07866 0.00012 0.00000 0.00047 0.00047 2.07914 R24 2.61292 -0.00055 0.00000 0.00052 0.00052 2.61344 R25 2.07866 0.00012 0.00000 0.00047 0.00047 2.07914 R26 2.07747 0.00013 0.00000 0.00057 0.00057 2.07804 A1 2.00303 -0.00006 0.00000 -0.00045 -0.00045 2.00258 A2 2.11615 0.00008 0.00000 -0.00005 -0.00005 2.11610 A3 2.09416 0.00010 0.00000 0.00015 0.00015 2.09430 A4 2.08809 0.00001 0.00000 0.00004 0.00004 2.08813 A5 2.11525 0.00000 0.00000 -0.00025 -0.00025 2.11500 A6 2.06613 -0.00002 0.00000 0.00021 0.00021 2.06634 A7 2.06613 -0.00002 0.00000 0.00021 0.00021 2.06634 A8 2.11525 0.00000 0.00000 -0.00025 -0.00025 2.11500 A9 2.08809 0.00001 0.00000 0.00004 0.00004 2.08813 A10 2.11615 0.00008 0.00000 -0.00005 -0.00005 2.11610 A11 2.09416 0.00010 0.00000 0.00015 0.00015 2.09430 A12 2.00303 -0.00006 0.00000 -0.00045 -0.00045 2.00258 A13 2.01252 -0.00007 0.00000 -0.00067 -0.00067 2.01184 A14 2.09455 0.00010 0.00000 -0.00007 -0.00007 2.09448 A15 2.09416 0.00009 0.00000 0.00003 0.00003 2.09419 A16 2.09416 0.00009 0.00000 0.00003 0.00003 2.09419 A17 2.09455 0.00010 0.00000 -0.00007 -0.00007 2.09448 A18 2.01252 -0.00007 0.00000 -0.00067 -0.00067 2.01184 D1 -2.71973 -0.00013 0.00000 0.00289 0.00289 -2.71684 D2 0.60192 -0.00013 0.00000 0.00286 0.00286 0.60478 D3 0.00854 0.00017 0.00000 0.00180 0.00180 0.01034 D4 -2.95299 0.00018 0.00000 0.00177 0.00177 -2.95122 D5 2.96374 0.00000 0.00000 0.00001 0.00001 2.96375 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96373 0.00000 0.00000 -0.00001 -0.00001 -2.96375 D9 -0.60192 0.00013 0.00000 -0.00286 -0.00286 -0.60478 D10 2.95300 -0.00018 0.00000 -0.00177 -0.00177 2.95123 D11 2.71973 0.00013 0.00000 -0.00289 -0.00289 2.71684 D12 -0.00853 -0.00017 0.00000 -0.00180 -0.00180 -0.01034 D13 2.69806 0.00029 0.00000 -0.00200 -0.00200 2.69606 D14 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.69807 -0.00029 0.00000 0.00200 0.00200 -2.69606 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.005243 0.001800 NO RMS Displacement 0.002263 0.001200 NO Predicted change in Energy= 2.147055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011774 0.033879 0.017319 2 1 0 0.019668 -0.011827 1.117110 3 1 0 1.006092 0.081840 -0.448117 4 6 0 -1.070818 -0.420978 -0.711211 5 1 0 -0.928446 -0.743277 -1.755209 6 6 0 -2.375666 -0.283960 -0.230132 7 1 0 -3.211750 -0.503515 -0.913387 8 6 0 -2.629184 0.311197 0.991003 9 1 0 -1.936375 0.193567 1.838276 10 1 0 -3.659149 0.571721 1.271893 11 1 0 -2.608958 2.466842 -0.070004 12 6 0 -1.790490 2.221901 0.622349 13 1 0 -1.962922 2.503613 1.671832 14 6 0 -0.499152 2.086304 0.146250 15 1 0 0.355384 2.260178 0.817103 16 1 0 -0.290682 2.223409 -0.924722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100769 0.000000 3 H 1.098908 1.852496 0.000000 4 C 1.381902 2.167792 2.153044 0.000000 5 H 2.151706 3.111938 2.476236 1.101853 0.000000 6 C 2.421181 2.761655 3.408461 1.397440 2.152040 7 H 3.397957 3.847952 4.283609 2.152041 2.445328 8 C 2.828361 2.671454 3.916491 2.421181 3.397957 9 H 2.671455 2.094844 3.728027 2.761655 3.847952 10 H 3.916491 3.728026 4.996288 3.408461 4.283609 11 H 3.577033 3.802988 4.347388 3.334145 3.996110 12 C 2.898561 2.917362 3.680574 3.046492 3.897202 13 H 3.568813 3.250511 4.378837 3.876593 4.832913 14 C 2.118989 2.369366 2.576219 2.710812 3.436040 15 H 2.390425 2.316186 2.601799 3.399764 4.157614 16 H 2.402698 3.043300 2.548546 2.765317 3.146057 6 7 8 9 10 6 C 0.000000 7 H 1.101853 0.000000 8 C 1.381903 2.151707 0.000000 9 H 2.167792 3.111938 1.100769 0.000000 10 H 2.153044 2.476236 1.098908 1.852496 0.000000 11 H 2.765317 3.146057 2.402696 3.043301 2.548543 12 C 2.710810 3.436038 2.118986 2.369366 2.576216 13 H 3.399763 4.157613 2.390423 2.316187 2.601797 14 C 3.046492 3.897201 2.898559 2.917364 3.680572 15 H 3.876593 4.832912 3.568811 3.250513 4.378836 16 H 3.334143 3.996108 3.577031 3.802988 4.347386 11 12 13 14 15 11 H 0.000000 12 C 1.099654 0.000000 13 H 1.858147 1.100232 0.000000 14 C 2.154729 1.382971 2.155034 0.000000 15 H 3.101128 2.155034 2.482814 1.100231 0.000000 16 H 2.482782 2.154729 3.101128 1.099654 1.858146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383714 -1.414179 0.512448 2 1 0 -0.090172 -1.047422 1.507945 3 1 0 -0.272172 -2.498143 0.370392 4 6 0 -1.254887 -0.698713 -0.286814 5 1 0 -1.841951 -1.222653 -1.058126 6 6 0 -1.254879 0.698727 -0.286814 7 1 0 -1.841936 1.222675 -1.058126 8 6 0 -0.383696 1.414182 0.512447 9 1 0 -0.090161 1.047422 1.507946 10 1 0 -0.272142 2.498145 0.370392 11 1 0 1.301228 1.241385 -1.191701 12 6 0 1.455699 0.691478 -0.252031 13 1 0 2.000410 1.241396 0.529883 14 6 0 1.455692 -0.691494 -0.252032 15 1 0 2.000396 -1.241419 0.529881 16 1 0 1.301213 -1.241398 -1.191703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760929 3.8591909 2.4547072 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0059096841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.787364 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427089 Diff=-0.536D+01 RMSDP= 0.581D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070628 Diff=-0.356D+00 RMSDP= 0.242D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025867 Diff=-0.448D-01 RMSDP= 0.228D-03. It= 5 PL= 0.550D-03 DiagD=F ESCF= 3.037651 Diff= 0.118D-01 RMSDP= 0.113D-03. It= 6 PL= 0.239D-03 DiagD=F ESCF= 3.037569 Diff=-0.817D-04 RMSDP= 0.120D-03. It= 7 PL= 0.547D-04 DiagD=F ESCF= 3.037509 Diff=-0.596D-04 RMSDP= 0.303D-04. It= 8 PL= 0.297D-04 DiagD=F ESCF= 3.037527 Diff= 0.180D-04 RMSDP= 0.228D-04. 3-point extrapolation. It= 9 PL= 0.171D-04 DiagD=F ESCF= 3.037525 Diff=-0.258D-05 RMSDP= 0.411D-04. It= 10 PL= 0.544D-04 DiagD=F ESCF= 3.037522 Diff=-0.310D-05 RMSDP= 0.299D-04. It= 11 PL= 0.217D-04 DiagD=F ESCF= 3.037527 Diff= 0.549D-05 RMSDP= 0.224D-04. It= 12 PL= 0.132D-04 DiagD=F ESCF= 3.037525 Diff=-0.249D-05 RMSDP= 0.440D-04. 3-point extrapolation. It= 13 PL= 0.202D-05 DiagD=F ESCF= 3.037518 Diff=-0.622D-05 RMSDP= 0.625D-05. It= 14 PL= 0.165D-05 DiagD=F ESCF= 3.037522 Diff= 0.366D-05 RMSDP= 0.451D-05. It= 15 PL= 0.107D-05 DiagD=F ESCF= 3.037521 Diff=-0.635D-06 RMSDP= 0.915D-05. It= 16 PL= 0.549D-06 DiagD=F ESCF= 3.037521 Diff=-0.266D-06 RMSDP= 0.119D-05. 4-point extrapolation. It= 17 PL= 0.386D-06 DiagD=F ESCF= 3.037521 Diff= 0.140D-06 RMSDP= 0.908D-06. It= 18 PL= 0.356D-06 DiagD=F ESCF= 3.037521 Diff= 0.957D-08 RMSDP= 0.626D-06. It= 19 PL= 0.183D-06 DiagD=F ESCF= 3.037521 Diff=-0.165D-07 RMSDP= 0.475D-06. It= 20 PL= 0.139D-06 DiagD=F ESCF= 3.037521 Diff=-0.112D-08 RMSDP= 0.359D-06. 3-point extrapolation. It= 21 PL= 0.109D-06 DiagD=F ESCF= 3.037521 Diff=-0.642D-09 RMSDP= 0.101D-05. It= 22 PL= 0.465D-06 DiagD=F ESCF= 3.037521 Diff=-0.230D-09 RMSDP= 0.408D-06. It= 23 PL= 0.117D-06 DiagD=F ESCF= 3.037521 Diff= 0.479D-09 RMSDP= 0.308D-06. It= 24 PL= 0.885D-07 DiagD=F ESCF= 3.037521 Diff=-0.468D-09 RMSDP= 0.757D-06. It= 25 PL= 0.479D-07 DiagD=F ESCF= 3.037521 Diff=-0.171D-08 RMSDP= 0.501D-07. Energy= 0.111629038293 NIter= 26. Dipole moment= 0.215006 -0.000001 0.049699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035346 0.000080671 0.000007754 2 1 -0.000004156 0.000010991 -0.000012940 3 1 -0.000016779 0.000003016 0.000007774 4 6 -0.000087660 0.000011462 -0.000040169 5 1 0.000000416 -0.000028048 0.000023165 6 6 0.000041481 -0.000002033 -0.000087738 7 1 0.000009445 -0.000028980 0.000019828 8 6 -0.000006579 0.000084783 0.000023194 9 1 -0.000003210 0.000010988 -0.000013328 10 1 0.000018057 -0.000000603 -0.000005047 11 1 0.000011602 -0.000024457 0.000010469 12 6 -0.000095666 -0.000046120 0.000068952 13 1 0.000009152 0.000008184 -0.000010523 14 6 0.000106993 -0.000067723 -0.000005801 15 1 -0.000012058 0.000010415 -0.000002682 16 1 -0.000006384 -0.000022546 0.000017091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106993 RMS 0.000038920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064408 RMS 0.000019891 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 Eigenvalues --- -0.06347 0.00868 0.01239 0.01559 0.01619 Eigenvalues --- 0.01663 0.01728 0.01804 0.02296 0.02353 Eigenvalues --- 0.02812 0.02926 0.02957 0.03313 0.03593 Eigenvalues --- 0.06451 0.09216 0.09680 0.10021 0.10473 Eigenvalues --- 0.11601 0.11809 0.11858 0.12589 0.12793 Eigenvalues --- 0.13564 0.16173 0.18239 0.38109 0.38278 Eigenvalues --- 0.38716 0.38958 0.39412 0.40264 0.40470 Eigenvalues --- 0.40610 0.40812 0.41962 0.48495 0.66863 Eigenvalues --- 0.70187 0.783771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00716 -0.01364 -0.11167 0.40411 0.09574 R6 R7 R8 R9 R10 1 0.09194 0.09593 0.22138 0.00497 0.10737 R11 R12 R13 R14 R15 1 0.17250 0.00497 -0.11167 0.17251 -0.00716 R16 R17 R18 R19 R20 1 -0.01363 0.09199 0.40411 0.09578 0.09590 R21 R22 R23 R24 R25 1 0.22134 -0.00565 -0.00588 -0.13024 -0.00588 R26 A1 A2 A3 A4 1 -0.00564 0.00399 0.05002 0.05307 0.01037 A5 A6 A7 A8 A9 1 0.03919 -0.04688 -0.04688 0.03921 0.01036 A10 A11 A12 A13 A14 1 0.05004 0.05307 0.00398 -0.00605 0.06113 A15 A16 A17 A18 D1 1 0.06107 0.06107 0.06112 -0.00605 -0.19154 D2 D3 D4 D5 D6 1 -0.20415 0.11091 0.09830 0.01806 -0.00001 D7 D8 D9 D10 D11 1 -0.00001 -0.01807 0.20420 -0.09828 0.19159 D12 D13 D14 D15 D16 1 -0.11088 0.29449 0.00003 0.00000 -0.29447 RFO step: Lambda0=1.013272165D-07 Lambda=-3.11196707D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053092 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R2 2.07664 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R3 2.61142 0.00005 0.00000 -0.00007 -0.00007 2.61135 R4 4.00431 -0.00003 0.00000 0.00041 0.00041 4.00472 R5 4.51725 0.00001 0.00000 0.00094 0.00094 4.51819 R6 4.54044 -0.00003 0.00000 -0.00118 -0.00118 4.53927 R7 4.47745 -0.00003 0.00000 -0.00120 -0.00120 4.47626 R8 4.86835 -0.00001 0.00000 0.00035 0.00035 4.86870 R9 2.08220 -0.00001 0.00000 -0.00003 -0.00003 2.08217 R10 2.64078 -0.00005 0.00000 0.00005 0.00005 2.64083 R11 5.12269 0.00002 0.00000 0.00114 0.00114 5.12383 R12 2.08220 -0.00001 0.00000 -0.00003 -0.00003 2.08217 R13 2.61142 0.00005 0.00000 -0.00007 -0.00007 2.61135 R14 5.12269 0.00002 0.00000 0.00114 0.00114 5.12383 R15 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R16 2.07664 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R17 4.54044 -0.00003 0.00000 -0.00117 -0.00117 4.53927 R18 4.00430 -0.00003 0.00000 0.00042 0.00042 4.00472 R19 4.51724 0.00001 0.00000 0.00094 0.00094 4.51819 R20 4.47745 -0.00003 0.00000 -0.00120 -0.00120 4.47626 R21 4.86834 -0.00001 0.00000 0.00035 0.00035 4.86869 R22 2.07805 -0.00001 0.00000 -0.00004 -0.00004 2.07800 R23 2.07914 -0.00001 0.00000 -0.00003 -0.00003 2.07910 R24 2.61344 0.00006 0.00000 -0.00008 -0.00008 2.61335 R25 2.07914 -0.00001 0.00000 -0.00003 -0.00003 2.07910 R26 2.07804 -0.00001 0.00000 -0.00004 -0.00004 2.07800 A1 2.00258 0.00000 0.00000 0.00003 0.00003 2.00261 A2 2.11610 -0.00001 0.00000 0.00002 0.00002 2.11611 A3 2.09430 0.00000 0.00000 0.00010 0.00010 2.09441 A4 2.08813 0.00000 0.00000 0.00005 0.00005 2.08818 A5 2.11500 0.00001 0.00000 0.00006 0.00006 2.11506 A6 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A7 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A8 2.11500 0.00001 0.00000 0.00006 0.00006 2.11506 A9 2.08813 0.00000 0.00000 0.00005 0.00005 2.08818 A10 2.11610 -0.00001 0.00000 0.00002 0.00002 2.11611 A11 2.09430 0.00000 0.00000 0.00010 0.00010 2.09441 A12 2.00258 0.00000 0.00000 0.00003 0.00003 2.00261 A13 2.01184 0.00001 0.00000 0.00011 0.00011 2.01195 A14 2.09448 -0.00001 0.00000 0.00007 0.00007 2.09455 A15 2.09419 0.00000 0.00000 0.00004 0.00004 2.09423 A16 2.09419 0.00000 0.00000 0.00004 0.00004 2.09423 A17 2.09448 -0.00001 0.00000 0.00007 0.00007 2.09455 A18 2.01184 0.00001 0.00000 0.00011 0.00011 2.01195 D1 -2.71684 0.00003 0.00000 0.00030 0.00030 -2.71655 D2 0.60478 0.00001 0.00000 -0.00037 -0.00037 0.60440 D3 0.01034 0.00001 0.00000 0.00072 0.00072 0.01105 D4 -2.95122 -0.00001 0.00000 0.00004 0.00004 -2.95118 D5 2.96375 0.00002 0.00000 0.00067 0.00067 2.96442 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96375 -0.00002 0.00000 -0.00067 -0.00067 -2.96442 D9 -0.60478 -0.00001 0.00000 0.00038 0.00038 -0.60440 D10 2.95123 0.00001 0.00000 -0.00005 -0.00005 2.95118 D11 2.71684 -0.00003 0.00000 -0.00029 -0.00030 2.71655 D12 -0.01034 -0.00001 0.00000 -0.00072 -0.00072 -0.01105 D13 2.69606 -0.00001 0.00000 0.00059 0.00059 2.69665 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.69606 0.00001 0.00000 -0.00059 -0.00059 -2.69665 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-1.049350D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,14) 2.119 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3904 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4027 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3694 -DE/DX = 0.0 ! ! R8 R(3,14) 2.5762 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1019 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3974 -DE/DX = 0.0 ! ! R11 R(4,14) 2.7108 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1019 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R14 R(6,12) 2.7108 -DE/DX = 0.0 ! ! R15 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R17 R(8,11) 2.4027 -DE/DX = 0.0 ! ! R18 R(8,12) 2.119 -DE/DX = 0.0 ! ! R19 R(8,13) 2.3904 -DE/DX = 0.0 ! ! R20 R(9,12) 2.3694 -DE/DX = 0.0 ! ! R21 R(10,12) 2.5762 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0997 -DE/DX = 0.0 ! ! R23 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(12,14) 1.383 -DE/DX = 0.0001 ! ! R25 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7394 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2435 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9948 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6412 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.1805 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.3927 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.3927 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1805 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.6412 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.2434 -DE/DX = 0.0 ! ! A11 A(6,8,10) 119.9947 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.7393 -DE/DX = 0.0 ! ! A13 A(11,12,13) 115.2702 -DE/DX = 0.0 ! ! A14 A(11,12,14) 120.0047 -DE/DX = 0.0 ! ! A15 A(13,12,14) 119.9883 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.9883 -DE/DX = 0.0 ! ! A17 A(12,14,16) 120.0047 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.2702 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.6637 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.6512 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.5923 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.0927 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 169.8103 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -169.8103 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -34.6514 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 169.0928 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 155.6635 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.5923 -DE/DX = 0.0 ! ! D13 D(11,12,14,15) 154.4731 -DE/DX = 0.0 ! ! D14 D(11,12,14,16) -0.0002 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 0.0001 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -154.4731 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011774 0.033879 0.017319 2 1 0 0.019668 -0.011827 1.117110 3 1 0 1.006092 0.081840 -0.448117 4 6 0 -1.070818 -0.420978 -0.711211 5 1 0 -0.928446 -0.743277 -1.755209 6 6 0 -2.375666 -0.283960 -0.230132 7 1 0 -3.211750 -0.503515 -0.913387 8 6 0 -2.629184 0.311197 0.991003 9 1 0 -1.936375 0.193567 1.838276 10 1 0 -3.659149 0.571721 1.271893 11 1 0 -2.608958 2.466842 -0.070004 12 6 0 -1.790490 2.221901 0.622349 13 1 0 -1.962922 2.503613 1.671832 14 6 0 -0.499152 2.086304 0.146250 15 1 0 0.355384 2.260178 0.817103 16 1 0 -0.290682 2.223409 -0.924722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100769 0.000000 3 H 1.098908 1.852496 0.000000 4 C 1.381902 2.167792 2.153044 0.000000 5 H 2.151706 3.111938 2.476236 1.101853 0.000000 6 C 2.421181 2.761655 3.408461 1.397440 2.152040 7 H 3.397957 3.847952 4.283609 2.152041 2.445328 8 C 2.828361 2.671454 3.916491 2.421181 3.397957 9 H 2.671455 2.094844 3.728027 2.761655 3.847952 10 H 3.916491 3.728026 4.996288 3.408461 4.283609 11 H 3.577033 3.802988 4.347388 3.334145 3.996110 12 C 2.898561 2.917362 3.680574 3.046492 3.897202 13 H 3.568813 3.250511 4.378837 3.876593 4.832913 14 C 2.118989 2.369366 2.576219 2.710812 3.436040 15 H 2.390425 2.316186 2.601799 3.399764 4.157614 16 H 2.402698 3.043300 2.548546 2.765317 3.146057 6 7 8 9 10 6 C 0.000000 7 H 1.101853 0.000000 8 C 1.381903 2.151707 0.000000 9 H 2.167792 3.111938 1.100769 0.000000 10 H 2.153044 2.476236 1.098908 1.852496 0.000000 11 H 2.765317 3.146057 2.402696 3.043301 2.548543 12 C 2.710810 3.436038 2.118986 2.369366 2.576216 13 H 3.399763 4.157613 2.390423 2.316187 2.601797 14 C 3.046492 3.897201 2.898559 2.917364 3.680572 15 H 3.876593 4.832912 3.568811 3.250513 4.378836 16 H 3.334143 3.996108 3.577031 3.802988 4.347386 11 12 13 14 15 11 H 0.000000 12 C 1.099654 0.000000 13 H 1.858147 1.100232 0.000000 14 C 2.154729 1.382971 2.155034 0.000000 15 H 3.101128 2.155034 2.482814 1.100231 0.000000 16 H 2.482782 2.154729 3.101128 1.099654 1.858146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383714 -1.414179 0.512448 2 1 0 -0.090172 -1.047422 1.507945 3 1 0 -0.272172 -2.498143 0.370392 4 6 0 -1.254887 -0.698713 -0.286814 5 1 0 -1.841951 -1.222653 -1.058126 6 6 0 -1.254879 0.698727 -0.286814 7 1 0 -1.841936 1.222675 -1.058126 8 6 0 -0.383696 1.414182 0.512447 9 1 0 -0.090161 1.047422 1.507946 10 1 0 -0.272142 2.498145 0.370392 11 1 0 1.301228 1.241385 -1.191701 12 6 0 1.455699 0.691478 -0.252031 13 1 0 2.000410 1.241396 0.529883 14 6 0 1.455692 -0.691494 -0.252032 15 1 0 2.000396 -1.241419 0.529881 16 1 0 1.301213 -1.241398 -1.191703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760929 3.8591909 2.4547072 ********************************************************************** 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 -- -1.36488 -1.17070 -1.10546 -0.89143 -0.80926 Alpha occ. eigenvalues -- -0.68411 -0.61839 -0.58397 -0.53125 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46893 -0.45567 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32498 -0.32399 Alpha virt. eigenvalues -- 0.02319 0.03377 0.10688 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16102 0.16359 0.16856 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20522 0.20544 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169038 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890093 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165115 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878551 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165116 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878551 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169038 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890094 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897637 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892038 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212126 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895401 0.000000 0.000000 0.000000 14 C 0.000000 4.212127 0.000000 0.000000 15 H 0.000000 0.000000 0.895401 0.000000 16 H 0.000000 0.000000 0.000000 0.892038 Mulliken atomic charges: 1 1 C -0.169038 2 H 0.109907 3 H 0.102363 4 C -0.165115 5 H 0.121449 6 C -0.165116 7 H 0.121449 8 C -0.169038 9 H 0.109906 10 H 0.102363 11 H 0.107962 12 C -0.212126 13 H 0.104599 14 C -0.212127 15 H 0.104599 16 H 0.107962 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043231 2 H 0.000000 3 H 0.000000 4 C -0.043666 5 H 0.000000 6 C -0.043666 7 H 0.000000 8 C 0.043231 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000435 13 H 0.000000 14 C 0.000435 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 C,6,B7,4,A6,1,D5,0 H,8,B8,6,A7,4,D6,0 H,8,B9,6,A8,4,D7,0 H,8,B10,6,A9,4,D8,0 C,8,B11,6,A10,4,D9,0 H,12,B12,8,A11,6,D10,0 C,12,B13,8,A12,6,D11,0 H,14,B14,12,A13,8,D12,0 H,14,B15,12,A14,8,D13,0 Variables: B1=1.10076915 B2=1.09890816 B3=1.3819024 B4=1.10185277 B5=1.39743994 B6=1.10185273 B7=1.38190264 B8=1.10076927 B9=1.09890824 B10=2.40269638 B11=2.11898585 B12=1.10023156 B13=1.38297128 B14=1.10023142 B15=1.09965405 A1=114.73935272 A2=121.24348976 A3=119.64117292 A4=121.1805075 A5=118.39268352 A6=121.18049131 A7=121.2434419 A8=119.99473995 A9=89.69260698 A10=99.32289244 A11=90.1660138 A12=109.94131539 A13=119.98834178 A14=120.00473599 D1=157.42061956 D2=-155.66373985 D3=34.65122261 D4=169.81030647 D5=0. D6=-34.65143784 D7=169.0927689 D8=85.36480711 D9=59.77967 D10=-174.04413265 D11=-51.85226221 D12=-102.29394797 D13=103.23282446 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|14-Feb-2011|0||# opt=(calcfc,ts ,noeigen) freq ram1 geom=connectivity||Title Card Required||0,1|C,0.01 17735868,0.0338789899,0.0173185637|H,0.0196678804,-0.0118271884,1.1171 100624|H,1.0060915628,0.0818403544,-0.4481173663|C,-1.0708179482,-0.42 09777302,-0.7112108953|H,-0.9284462077,-0.7432769838,-1.7552094588|C,- 2.3756655617,-0.2839602267,-0.2301315908|H,-3.2117502415,-0.5035152084 ,-0.9133866426|C,-2.6291841526,0.3111973448,0.9910034127|H,-1.93637477 14,0.193567413,1.8382763005|H,-3.6591492969,0.571720605,1.2718926317|H ,-2.6089581224,2.4668418294,-0.0700044273|C,-1.790490072,2.2219006513, 0.6223488914|H,-1.9629221241,2.5036134194,1.6718318986|C,-0.499152489, 2.0863037594,0.1462498672|H,0.3553842461,2.2601780041,0.8171029756|H,- 0.2906817888,2.2234085599,-0.9247222439||Version=IA32W-G03RevE.01|Stat e=1-A|HF=0.111629|RMSD=0.000e+000|RMSF=3.892e-005|Thermal=0.|Dipole=0. 0594984,0.1821103,0.1095138|PG=C01 [X(C6H10)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 17:46:10 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: //icfs16.cc.ic.ac.uk/lcs08/COMPPHYS/Diels/AMoptandfreq.chk Charge = 0 Multiplicity = 1 C,0,0.0117735868,0.0338789899,0.0173185637 H,0,0.0196678804,-0.0118271884,1.1171100624 H,0,1.0060915628,0.0818403544,-0.4481173663 C,0,-1.0708179482,-0.4209777302,-0.7112108953 H,0,-0.9284462077,-0.7432769838,-1.7552094588 C,0,-2.3756655617,-0.2839602267,-0.2301315908 H,0,-3.2117502415,-0.5035152084,-0.9133866426 C,0,-2.6291841526,0.3111973448,0.9910034127 H,0,-1.9363747714,0.193567413,1.8382763005 H,0,-3.6591492969,0.571720605,1.2718926317 H,0,-2.6089581224,2.4668418294,-0.0700044273 C,0,-1.790490072,2.2219006513,0.6223488914 H,0,-1.9629221241,2.5036134194,1.6718318986 C,0,-0.499152489,2.0863037594,0.1462498672 H,0,0.3553842461,2.2601780041,0.8171029756 H,0,-0.2906817888,2.2234085599,-0.9247222439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.119 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3904 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4027 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3694 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.5762 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1019 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3974 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.7108 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1019 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.7108 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.4027 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.119 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.3904 calculate D2E/DX2 analytically ! ! R20 R(9,12) 2.3694 calculate D2E/DX2 analytically ! ! R21 R(10,12) 2.5762 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0997 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.383 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7394 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2435 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9948 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6412 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.1805 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.3927 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.3927 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.1805 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.6412 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.2434 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 119.9947 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.7393 calculate D2E/DX2 analytically ! ! A13 A(11,12,13) 115.2702 calculate D2E/DX2 analytically ! ! A14 A(11,12,14) 120.0047 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 119.9883 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.9883 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 120.0047 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.2702 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.6637 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.6512 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.5923 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -169.0927 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 169.8103 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -169.8103 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -34.6514 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 169.0928 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 155.6635 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.5923 calculate D2E/DX2 analytically ! ! D13 D(11,12,14,15) 154.4731 calculate D2E/DX2 analytically ! ! D14 D(11,12,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -154.4731 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 0.011774 0.033879 0.017319 2 1 0 0.019668 -0.011827 1.117110 3 1 0 1.006092 0.081840 -0.448117 4 6 0 -1.070818 -0.420978 -0.711211 5 1 0 -0.928446 -0.743277 -1.755209 6 6 0 -2.375666 -0.283960 -0.230132 7 1 0 -3.211750 -0.503515 -0.913387 8 6 0 -2.629184 0.311197 0.991003 9 1 0 -1.936375 0.193567 1.838276 10 1 0 -3.659149 0.571721 1.271893 11 1 0 -2.608958 2.466842 -0.070004 12 6 0 -1.790490 2.221901 0.622349 13 1 0 -1.962922 2.503613 1.671832 14 6 0 -0.499152 2.086304 0.146250 15 1 0 0.355384 2.260178 0.817103 16 1 0 -0.290682 2.223409 -0.924722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100769 0.000000 3 H 1.098908 1.852496 0.000000 4 C 1.381902 2.167792 2.153044 0.000000 5 H 2.151706 3.111938 2.476236 1.101853 0.000000 6 C 2.421181 2.761655 3.408461 1.397440 2.152040 7 H 3.397957 3.847952 4.283609 2.152041 2.445328 8 C 2.828361 2.671454 3.916491 2.421181 3.397957 9 H 2.671455 2.094844 3.728027 2.761655 3.847952 10 H 3.916491 3.728026 4.996288 3.408461 4.283609 11 H 3.577033 3.802988 4.347388 3.334145 3.996110 12 C 2.898561 2.917362 3.680574 3.046492 3.897202 13 H 3.568813 3.250511 4.378837 3.876593 4.832913 14 C 2.118989 2.369366 2.576219 2.710812 3.436040 15 H 2.390425 2.316186 2.601799 3.399764 4.157614 16 H 2.402698 3.043300 2.548546 2.765317 3.146057 6 7 8 9 10 6 C 0.000000 7 H 1.101853 0.000000 8 C 1.381903 2.151707 0.000000 9 H 2.167792 3.111938 1.100769 0.000000 10 H 2.153044 2.476236 1.098908 1.852496 0.000000 11 H 2.765317 3.146057 2.402696 3.043301 2.548543 12 C 2.710810 3.436038 2.118986 2.369366 2.576216 13 H 3.399763 4.157613 2.390423 2.316187 2.601797 14 C 3.046492 3.897201 2.898559 2.917364 3.680572 15 H 3.876593 4.832912 3.568811 3.250513 4.378836 16 H 3.334143 3.996108 3.577031 3.802988 4.347386 11 12 13 14 15 11 H 0.000000 12 C 1.099654 0.000000 13 H 1.858147 1.100232 0.000000 14 C 2.154729 1.382971 2.155034 0.000000 15 H 3.101128 2.155034 2.482814 1.100231 0.000000 16 H 2.482782 2.154729 3.101128 1.099654 1.858146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383714 -1.414179 0.512448 2 1 0 -0.090172 -1.047422 1.507945 3 1 0 -0.272172 -2.498143 0.370392 4 6 0 -1.254887 -0.698713 -0.286814 5 1 0 -1.841951 -1.222653 -1.058126 6 6 0 -1.254879 0.698727 -0.286814 7 1 0 -1.841936 1.222675 -1.058126 8 6 0 -0.383696 1.414182 0.512447 9 1 0 -0.090161 1.047422 1.507946 10 1 0 -0.272142 2.498145 0.370392 11 1 0 1.301228 1.241385 -1.191701 12 6 0 1.455699 0.691478 -0.252031 13 1 0 2.000410 1.241396 0.529883 14 6 0 1.455692 -0.691494 -0.252032 15 1 0 2.000396 -1.241419 0.529881 16 1 0 1.301213 -1.241398 -1.191703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760929 3.8591909 2.4547072 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0059096841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: //icfs16.cc.ic.ac.uk/lcs08/COMPPHYS/Diels/AMoptandfreq.chk 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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788163 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427504 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070869 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025940 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037712 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037604 Diff=-0.108D-03 RMSDP= 0.155D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037508 Diff=-0.959D-04 RMSDP= 0.435D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037534 Diff= 0.254D-04 RMSDP= 0.329D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037528 Diff=-0.534D-05 RMSDP= 0.631D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037523 Diff=-0.520D-05 RMSDP= 0.417D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037533 Diff= 0.946D-05 RMSDP= 0.314D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037528 Diff=-0.487D-05 RMSDP= 0.665D-04. 3-point extrapolation. It= 13 PL= 0.263D-05 DiagD=F ESCF= 3.037514 Diff=-0.138D-04 RMSDP= 0.757D-05. It= 14 PL= 0.194D-05 DiagD=F ESCF= 3.037523 Diff= 0.867D-05 RMSDP= 0.553D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037522 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.688D-06 DiagD=F ESCF= 3.037521 Diff=-0.441D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.447D-06 DiagD=F ESCF= 3.037521 Diff= 0.248D-06 RMSDP= 0.992D-06. It= 18 PL= 0.420D-06 DiagD=F ESCF= 3.037521 Diff= 0.152D-07 RMSDP= 0.684D-06. It= 19 PL= 0.208D-06 DiagD=F ESCF= 3.037521 Diff=-0.235D-07 RMSDP= 0.518D-06. It= 20 PL= 0.147D-06 DiagD=F ESCF= 3.037521 Diff=-0.133D-08 RMSDP= 0.392D-06. 3-point extrapolation. It= 21 PL= 0.117D-06 DiagD=F ESCF= 3.037521 Diff=-0.755D-09 RMSDP= 0.123D-05. It= 22 PL= 0.535D-06 DiagD=F ESCF= 3.037521 Diff=-0.233D-09 RMSDP= 0.438D-06. It= 23 PL= 0.128D-06 DiagD=F ESCF= 3.037521 Diff= 0.480D-09 RMSDP= 0.331D-06. It= 24 PL= 0.997D-07 DiagD=F ESCF= 3.037521 Diff=-0.545D-09 RMSDP= 0.855D-06. It= 25 PL= 0.306D-07 DiagD=F ESCF= 3.037521 Diff=-0.216D-08 RMSDP= 0.436D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 6 J= 1 Difference= 8.9376753401D-05 Max difference between analytic and numerical forces: I= 35 Difference= 9.1251921737D-05 Energy= 0.111629038292 NIter= 26. Dipole moment= 0.215006 -0.000001 0.049699 ********************************************************************** 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 -- -1.36488 -1.17070 -1.10546 -0.89143 -0.80926 Alpha occ. eigenvalues -- -0.68411 -0.61839 -0.58397 -0.53125 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46893 -0.45567 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32498 -0.32399 Alpha virt. eigenvalues -- 0.02319 0.03377 0.10688 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16102 0.16359 0.16856 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20522 0.20544 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169038 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890093 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165115 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878551 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165116 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878551 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169038 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897637 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892038 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212126 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895401 0.000000 0.000000 0.000000 14 C 0.000000 4.212127 0.000000 0.000000 15 H 0.000000 0.000000 0.895401 0.000000 16 H 0.000000 0.000000 0.000000 0.892038 Mulliken atomic charges: 1 1 C -0.169038 2 H 0.109907 3 H 0.102363 4 C -0.165115 5 H 0.121449 6 C -0.165116 7 H 0.121449 8 C -0.169038 9 H 0.109907 10 H 0.102363 11 H 0.107962 12 C -0.212126 13 H 0.104599 14 C -0.212127 15 H 0.104599 16 H 0.107962 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043231 2 H 0.000000 3 H 0.000000 4 C -0.043666 5 H 0.000000 6 C -0.043666 7 H 0.000000 8 C 0.043231 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000435 13 H 0.000000 14 C 0.000435 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032557 2 H 0.044882 3 H 0.067234 4 C -0.168948 5 H 0.101513 6 C -0.168954 7 H 0.101510 8 C -0.032561 9 H 0.044890 10 H 0.067230 11 H 0.052376 12 C -0.129013 13 H 0.064570 14 C -0.129018 15 H 0.064559 16 H 0.052370 Sum of APT charges= 0.00008 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079559 2 H 0.000000 3 H 0.000000 4 C -0.067435 5 H 0.000000 6 C -0.067444 7 H 0.000000 8 C 0.079559 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.012067 13 H 0.000000 14 C -0.012089 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00008 Full mass-weighted force constant matrix: Low frequencies --- -956.2401 -6.4204 -2.8909 -0.2146 0.0683 0.5130 Low frequencies --- 5.3724 147.0321 246.6650 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288700 1.4149090 1.2355867 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 -- -956.2401 147.0316 246.6650 Red. masses -- 6.2272 1.9520 4.8622 Frc consts -- 3.3549 0.0249 0.1743 IR Inten -- 5.6243 0.2722 0.3401 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 2 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 3 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 4 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 5 1 -0.12 -0.05 0.13 -0.02 -0.09 0.11 0.22 0.03 -0.09 6 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 7 1 -0.12 0.05 0.13 0.02 -0.09 -0.11 -0.22 0.03 0.09 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 -0.26 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 10 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 11 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.19 -0.27 -0.02 12 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.02 -0.23 -0.03 13 1 0.22 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 14 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.02 -0.23 0.03 15 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 16 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 4 5 6 A A A Frequencies -- 272.3705 389.7032 422.1337 Red. masses -- 2.8213 2.8255 2.0637 Frc consts -- 0.1233 0.2528 0.2167 IR Inten -- 0.4650 0.0429 2.5123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 2 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 3 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 4 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 5 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 -0.01 0.35 6 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 7 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 -0.01 -0.35 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 10 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 11 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 12 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 13 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.01 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 15 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.01 16 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 7 8 9 A A A Frequencies -- 505.7743 629.6708 685.5279 Red. masses -- 3.5582 2.0824 1.0991 Frc consts -- 0.5363 0.4864 0.3043 IR Inten -- 0.8507 0.5588 1.3091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 0.01 2 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 3 1 -0.15 -0.01 0.23 -0.13 -0.05 -0.31 0.00 0.00 0.05 4 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 5 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 6 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 7 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 8 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 10 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 11 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 12 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 13 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 14 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 16 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.5190 816.8849 876.2303 Red. masses -- 1.1442 1.2528 1.0228 Frc consts -- 0.3588 0.4925 0.4627 IR Inten -- 20.2838 0.3723 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 2 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 3 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 4 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 5 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 6 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 7 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 10 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 11 1 0.00 -0.01 -0.02 -0.04 0.02 0.03 0.09 -0.42 -0.26 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 13 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 14 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 15 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 16 1 0.00 0.01 -0.02 0.04 0.02 -0.03 0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.0389 923.0180 938.2985 Red. masses -- 1.2175 1.1499 1.0719 Frc consts -- 0.6019 0.5772 0.5560 IR Inten -- 2.5857 28.9606 0.9633 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.02 -0.01 0.03 0.00 0.00 -0.01 2 1 0.35 0.20 -0.20 -0.24 0.00 0.09 0.05 0.00 -0.02 3 1 0.31 0.05 -0.02 0.38 0.05 -0.13 0.01 0.01 -0.03 4 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 5 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 -0.01 0.02 -0.03 6 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 7 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 0.01 0.02 0.03 8 6 0.03 -0.01 -0.05 -0.02 0.01 0.03 0.00 0.00 0.01 9 1 0.35 -0.20 -0.20 -0.24 0.00 0.09 -0.06 0.00 0.02 10 1 0.31 -0.05 -0.02 0.38 -0.05 -0.13 -0.01 0.01 0.03 11 1 -0.27 0.00 0.09 -0.09 0.04 0.04 0.49 -0.04 -0.14 12 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 13 1 -0.28 0.05 0.13 -0.09 -0.01 0.05 -0.42 0.03 0.22 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 15 1 -0.28 -0.05 0.13 -0.09 0.01 0.05 0.42 0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 -0.04 0.04 -0.49 -0.04 0.14 16 17 18 A A A Frequencies -- 984.0700 992.6358 1046.3575 Red. masses -- 1.4582 1.2839 1.0831 Frc consts -- 0.8320 0.7454 0.6987 IR Inten -- 4.6837 2.4663 1.3828 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 2 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 3 1 -0.15 -0.02 0.06 0.27 -0.11 0.42 -0.27 -0.06 0.16 4 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 6 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 7 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 8 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 9 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 10 1 0.15 -0.02 -0.06 0.27 0.11 0.42 0.27 -0.06 -0.16 11 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 13 1 -0.01 0.02 0.00 0.12 -0.03 -0.05 -0.32 0.06 0.17 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 15 1 0.01 0.02 0.00 0.12 0.03 -0.05 0.32 0.06 -0.17 16 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5762 1100.6395 1101.1457 Red. masses -- 1.5751 1.2070 1.3595 Frc consts -- 1.0997 0.8615 0.9712 IR Inten -- 0.1018 35.0715 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.05 -0.06 -0.02 0.04 -0.05 -0.06 0.02 2 1 -0.37 0.22 -0.02 0.34 0.05 -0.10 0.24 0.18 -0.15 3 1 0.21 -0.11 0.36 0.27 0.04 -0.12 0.38 0.00 0.01 4 6 0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 5 1 0.01 0.21 -0.02 -0.01 -0.05 0.01 0.00 0.14 -0.04 6 6 -0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 0.04 -0.02 7 1 -0.01 0.21 0.02 -0.01 0.05 0.01 0.00 0.14 0.04 8 6 -0.04 -0.09 0.05 -0.06 0.02 0.04 0.05 -0.06 -0.02 9 1 0.37 0.22 0.02 0.34 -0.05 -0.10 -0.24 0.19 0.15 10 1 -0.21 -0.11 -0.36 0.26 -0.04 -0.12 -0.38 0.00 -0.01 11 1 0.20 -0.01 -0.04 0.35 -0.11 -0.11 -0.31 0.04 0.08 12 6 -0.04 0.01 0.01 -0.04 0.00 0.02 0.08 -0.01 -0.02 13 1 0.12 -0.04 -0.06 0.31 -0.09 -0.15 -0.28 0.10 0.13 14 6 0.04 0.01 -0.01 -0.04 0.00 0.02 -0.08 -0.01 0.02 15 1 -0.12 -0.04 0.06 0.31 0.09 -0.15 0.27 0.10 -0.13 16 1 -0.20 -0.01 0.04 0.35 0.11 -0.11 0.30 0.04 -0.07 22 23 24 A A A Frequencies -- 1170.4620 1208.2720 1267.9072 Red. masses -- 1.4780 1.1965 1.1693 Frc consts -- 1.1930 1.0291 1.1075 IR Inten -- 0.0807 0.2406 0.4059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 2 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 3 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 4 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 6 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 7 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 8 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 10 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 11 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 12 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.13 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 16 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.5927 1370.8139 1393.1134 Red. masses -- 1.1955 1.2502 1.1028 Frc consts -- 1.2905 1.3842 1.2610 IR Inten -- 0.0215 0.4062 0.7608 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 2 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 -0.13 0.39 -0.09 3 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 -0.21 0.02 -0.40 4 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 0.03 -0.03 0.03 5 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 -0.03 0.12 -0.03 6 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 7 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 0.03 0.12 0.03 8 6 0.02 0.02 0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 0.13 0.39 0.10 10 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 0.21 0.02 0.40 11 1 0.07 0.39 0.17 0.11 0.26 0.12 0.07 0.17 0.10 12 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 13 1 -0.08 0.39 -0.16 0.02 0.25 -0.17 -0.02 0.18 -0.13 14 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 15 1 -0.08 -0.39 -0.16 0.02 -0.25 -0.17 0.02 0.18 0.13 16 1 0.07 -0.39 0.17 0.11 -0.26 0.12 -0.07 0.17 -0.10 28 29 30 A A A Frequencies -- 1395.4979 1484.1424 1540.6719 Red. masses -- 1.1155 1.8378 3.7988 Frc consts -- 1.2799 2.3851 5.3127 IR Inten -- 0.2639 0.9717 3.6584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 -0.06 -0.03 0.01 2 1 0.08 -0.19 0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 3 1 0.11 -0.01 0.19 -0.20 -0.03 -0.43 0.22 0.00 0.09 4 6 -0.01 0.02 -0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 5 1 0.02 -0.07 0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 6 6 0.01 0.02 0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 7 1 -0.02 -0.07 -0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 8 6 0.01 0.01 0.01 0.08 0.08 0.11 -0.06 0.03 0.01 9 1 -0.08 -0.19 -0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 10 1 -0.11 -0.01 -0.19 -0.20 0.03 -0.43 0.22 0.00 0.09 11 1 0.16 0.37 0.21 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 12 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 13 1 -0.03 0.35 -0.26 -0.05 -0.04 0.10 -0.08 -0.11 0.33 14 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 15 1 0.03 0.35 0.26 -0.05 0.04 0.10 -0.08 0.11 0.33 16 1 -0.16 0.37 -0.21 -0.08 0.04 -0.04 -0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.6021 1720.5197 3144.2420 Red. masses -- 6.6525 8.8710 1.0979 Frc consts -- 11.1893 15.4718 6.3949 IR Inten -- 3.8803 0.0638 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 2 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.16 3 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.08 0.01 4 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 5 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 6 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 7 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 8 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 9 1 -0.06 0.21 -0.09 0.12 -0.17 -0.01 -0.05 0.06 -0.16 10 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.08 -0.01 11 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 12 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 13 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.35 14 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 15 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.35 16 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 34 35 36 A A A Frequencies -- 3149.0221 3150.4233 3173.7739 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3899 6.3810 6.5786 IR Inten -- 3.0370 0.8281 7.6527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 2 1 0.16 0.18 0.52 0.14 0.16 0.46 0.00 0.00 -0.01 3 1 -0.04 0.30 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 4 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.24 0.04 0.03 0.05 6 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.04 -0.03 0.05 8 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 9 1 0.16 -0.18 0.52 -0.14 0.16 -0.45 0.00 0.00 -0.01 10 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 11 1 0.00 0.02 -0.02 -0.02 0.07 -0.12 -0.05 0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 13 1 -0.02 -0.03 -0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 14 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 15 1 -0.02 0.03 -0.04 0.08 -0.08 0.11 -0.28 0.30 -0.40 16 1 0.00 -0.02 -0.02 0.02 0.07 0.12 -0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.2550 3183.0767 3186.9084 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4425 6.4825 6.2878 IR Inten -- 12.3257 42.1170 18.2720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 1 0.08 0.08 0.26 0.07 0.07 0.22 -0.02 -0.02 -0.06 3 1 -0.03 0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 4 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 0.33 0.29 0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 6 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 7 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 8 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 -0.08 0.08 -0.26 0.07 -0.07 0.22 -0.02 0.02 -0.06 10 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 11 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 13 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 15 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 16 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3195.7557 3197.8144 3198.3609 Red. masses -- 1.0515 1.0549 1.0507 Frc consts -- 6.3272 6.3558 6.3327 IR Inten -- 1.3271 4.4583 41.4854 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 2 1 -0.07 -0.10 -0.24 -0.08 -0.12 -0.29 0.07 0.09 0.22 3 1 -0.05 0.44 0.06 -0.06 0.61 0.09 0.04 -0.39 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 8 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 9 1 0.07 -0.10 0.24 -0.08 0.13 -0.29 -0.07 0.09 -0.22 10 1 0.05 0.44 -0.06 -0.06 -0.61 0.09 -0.04 -0.39 0.06 11 1 0.06 -0.17 0.31 0.01 -0.03 0.05 0.06 -0.19 0.33 12 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 13 1 -0.15 -0.15 -0.23 -0.04 -0.04 -0.06 -0.18 -0.17 -0.26 14 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 15 1 0.15 -0.15 0.23 -0.04 0.04 -0.06 0.18 -0.17 0.26 16 1 -0.06 -0.17 -0.31 0.01 0.03 0.05 -0.06 -0.19 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.40925 467.64756 735.21649 X 0.99964 0.00000 0.02692 Y 0.00000 1.00000 0.00000 Z -0.02692 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18521 0.11781 Rotational constants (GHZ): 4.37609 3.85919 2.45471 1 imaginary frequencies ignored. Zero-point vibrational energy 371802.5 (Joules/Mol) 88.86292 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.55 354.90 391.88 560.70 607.36 (Kelvin) 727.70 905.95 986.32 1049.61 1175.31 1260.70 1317.97 1328.02 1350.00 1415.86 1428.18 1505.47 1566.22 1583.57 1584.30 1684.03 1738.43 1824.23 1947.52 1972.29 2004.38 2007.81 2135.35 2216.68 2430.96 2475.44 4523.86 4530.73 4532.75 4566.35 4567.04 4579.73 4585.24 4597.97 4600.94 4601.72 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147790 Thermal correction to Enthalpy= 0.148734 Thermal correction to Gibbs Free Energy= 0.112351 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259419 Sum of electronic and thermal Enthalpies= 0.260363 Sum of electronic and thermal Free Energies= 0.223980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.739 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 90.962 17.925 10.992 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.209978D-51 -51.677827 -118.992594 Total V=0 0.287788D+14 13.459072 30.990660 Vib (Bot) 0.532964D-64 -64.273302 -147.994747 Vib (Bot) 1 0.138025D+01 0.139959 0.322268 Vib (Bot) 2 0.792485D+00 -0.101009 -0.232581 Vib (Bot) 3 0.708694D+00 -0.149542 -0.344332 Vib (Bot) 4 0.460785D+00 -0.336502 -0.774825 Vib (Bot) 5 0.415278D+00 -0.381661 -0.878808 Vib (Bot) 6 0.323284D+00 -0.490415 -1.129223 Vib (V=0) 0.730462D+01 0.863598 1.988507 Vib (V=0) 1 0.196803D+01 0.294031 0.677031 Vib (V=0) 2 0.143703D+01 0.157467 0.362581 Vib (V=0) 3 0.136732D+01 0.135871 0.312854 Vib (V=0) 4 0.117994D+01 0.071861 0.165466 Vib (V=0) 5 0.114997D+01 0.060685 0.139732 Vib (V=0) 6 0.109541D+01 0.039577 0.091129 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134796D+06 5.129678 11.811519 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035321 0.000080618 0.000007730 2 1 -0.000004161 0.000010997 -0.000012938 3 1 -0.000016774 0.000003025 0.000007781 4 6 -0.000087591 0.000011473 -0.000040167 5 1 0.000000418 -0.000028047 0.000023161 6 6 0.000041446 -0.000002017 -0.000087692 7 1 0.000009446 -0.000028978 0.000019827 8 6 -0.000006596 0.000084725 0.000023170 9 1 -0.000003211 0.000010999 -0.000013327 10 1 0.000018057 -0.000000608 -0.000005049 11 1 0.000011601 -0.000024462 0.000010467 12 6 -0.000095613 -0.000046092 0.000068926 13 1 0.000009145 0.000008178 -0.000010522 14 6 0.000106953 -0.000067665 -0.000005777 15 1 -0.000012060 0.000010410 -0.000002681 16 1 -0.000006383 -0.000022555 0.000017093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106953 RMS 0.000038899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064369 RMS 0.000019882 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 --- -0.07100 0.00768 0.01249 0.01352 0.01740 Eigenvalues --- 0.01985 0.02157 0.02338 0.02497 0.02621 Eigenvalues --- 0.02686 0.02792 0.02956 0.02981 0.03293 Eigenvalues --- 0.07582 0.09231 0.09529 0.09795 0.10048 Eigenvalues --- 0.11306 0.11639 0.12156 0.12470 0.12647 Eigenvalues --- 0.13742 0.15635 0.18342 0.33630 0.34125 Eigenvalues --- 0.34506 0.34700 0.34930 0.35746 0.35858 Eigenvalues --- 0.36321 0.36456 0.37680 0.43896 0.64231 Eigenvalues --- 0.66688 0.747981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01142 -0.01980 -0.13032 0.40197 0.08328 R6 R7 R8 R9 R10 1 0.07914 0.09488 0.20127 0.00352 0.12307 R11 R12 R13 R14 R15 1 0.14624 0.00355 -0.13033 0.14607 -0.01139 R16 R17 R18 R19 R20 1 -0.01982 0.07902 0.40198 0.08311 0.09507 R21 R22 R23 R24 R25 1 0.20130 -0.00881 -0.00904 -0.14748 -0.00905 R26 A1 A2 A3 A4 1 -0.00881 -0.00454 0.05603 0.06077 0.00968 A5 A6 A7 A8 A9 1 0.04060 -0.04996 -0.04999 0.04058 0.00974 A10 A11 A12 A13 A14 1 0.05608 0.06081 -0.00464 -0.01364 0.06553 A15 A16 A17 A18 D1 1 0.06657 0.06659 0.06564 -0.01376 -0.20868 D2 D3 D4 D5 D6 1 -0.20558 0.10639 0.10949 0.00273 -0.00009 D7 D8 D9 D10 D11 1 -0.00005 -0.00287 0.20553 -0.10951 0.20860 D12 D13 D14 D15 D16 1 -0.10643 0.29844 -0.00005 -0.00002 -0.29851 Angle between quadratic step and forces= 68.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055114 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08015 0.00000 0.00000 -0.00003 -0.00003 2.08012 R2 2.07664 -0.00001 0.00000 -0.00007 -0.00007 2.07657 R3 2.61142 0.00005 0.00000 -0.00005 -0.00005 2.61137 R4 4.00431 -0.00003 0.00000 0.00046 0.00046 4.00477 R5 4.51725 0.00001 0.00000 0.00075 0.00075 4.51800 R6 4.54044 -0.00003 0.00000 -0.00094 -0.00094 4.53950 R7 4.47745 -0.00003 0.00000 -0.00112 -0.00112 4.47633 R8 4.86835 -0.00001 0.00000 0.00037 0.00037 4.86871 R9 2.08220 -0.00001 0.00000 -0.00004 -0.00004 2.08216 R10 2.64078 -0.00005 0.00000 0.00003 0.00003 2.64081 R11 5.12269 0.00002 0.00000 0.00118 0.00118 5.12388 R12 2.08220 -0.00001 0.00000 -0.00004 -0.00004 2.08216 R13 2.61142 0.00005 0.00000 -0.00005 -0.00005 2.61137 R14 5.12269 0.00002 0.00000 0.00119 0.00119 5.12387 R15 2.08015 0.00000 0.00000 -0.00003 -0.00003 2.08012 R16 2.07664 -0.00001 0.00000 -0.00007 -0.00007 2.07657 R17 4.54044 -0.00003 0.00000 -0.00094 -0.00094 4.53950 R18 4.00430 -0.00003 0.00000 0.00046 0.00046 4.00476 R19 4.51724 0.00001 0.00000 0.00075 0.00075 4.51800 R20 4.47745 -0.00003 0.00000 -0.00112 -0.00112 4.47633 R21 4.86834 -0.00001 0.00000 0.00037 0.00037 4.86871 R22 2.07805 -0.00001 0.00000 -0.00006 -0.00006 2.07799 R23 2.07914 -0.00001 0.00000 -0.00005 -0.00005 2.07909 R24 2.61344 0.00006 0.00000 -0.00007 -0.00007 2.61337 R25 2.07914 -0.00001 0.00000 -0.00005 -0.00005 2.07909 R26 2.07804 -0.00001 0.00000 -0.00006 -0.00006 2.07799 A1 2.00258 0.00000 0.00000 0.00007 0.00007 2.00265 A2 2.11610 -0.00001 0.00000 0.00001 0.00001 2.11610 A3 2.09430 0.00000 0.00000 0.00007 0.00007 2.09437 A4 2.08813 0.00000 0.00000 0.00005 0.00005 2.08819 A5 2.11500 0.00001 0.00000 0.00006 0.00006 2.11506 A6 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A7 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A8 2.11500 0.00001 0.00000 0.00006 0.00006 2.11506 A9 2.08813 0.00000 0.00000 0.00005 0.00005 2.08819 A10 2.11610 -0.00001 0.00000 0.00001 0.00001 2.11610 A11 2.09430 0.00000 0.00000 0.00007 0.00007 2.09437 A12 2.00258 0.00000 0.00000 0.00007 0.00007 2.00265 A13 2.01184 0.00001 0.00000 0.00013 0.00013 2.01197 A14 2.09448 -0.00001 0.00000 0.00006 0.00006 2.09454 A15 2.09419 0.00000 0.00000 0.00003 0.00003 2.09422 A16 2.09419 0.00000 0.00000 0.00003 0.00003 2.09422 A17 2.09448 -0.00001 0.00000 0.00006 0.00006 2.09454 A18 2.01184 0.00001 0.00000 0.00013 0.00013 2.01197 D1 -2.71684 0.00003 0.00000 0.00045 0.00045 -2.71639 D2 0.60478 0.00001 0.00000 -0.00036 -0.00036 0.60442 D3 0.01034 0.00001 0.00000 0.00087 0.00087 0.01121 D4 -2.95122 -0.00001 0.00000 0.00007 0.00007 -2.95116 D5 2.96375 0.00002 0.00000 0.00080 0.00080 2.96455 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96375 -0.00002 0.00000 -0.00080 -0.00080 -2.96455 D9 -0.60478 -0.00001 0.00000 0.00036 0.00036 -0.60442 D10 2.95123 0.00001 0.00000 -0.00007 -0.00007 2.95116 D11 2.71684 -0.00003 0.00000 -0.00045 -0.00045 2.71639 D12 -0.01034 -0.00001 0.00000 -0.00087 -0.00087 -0.01121 D13 2.69606 -0.00001 0.00000 0.00061 0.00061 2.69667 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -2.69606 0.00001 0.00000 -0.00061 -0.00061 -2.69667 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001859 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-1.046809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|14-Feb-2011|0||#N Geom=AllChec k Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1 |C,0.0117735868,0.0338789899,0.0173185637|H,0.0196678804,-0.0118271884 ,1.1171100624|H,1.0060915628,0.0818403544,-0.4481173663|C,-1.070817948 2,-0.4209777302,-0.7112108953|H,-0.9284462077,-0.7432769838,-1.7552094 588|C,-2.3756655617,-0.2839602267,-0.2301315908|H,-3.2117502415,-0.503 5152084,-0.9133866426|C,-2.6291841526,0.3111973448,0.9910034127|H,-1.9 363747714,0.193567413,1.8382763005|H,-3.6591492969,0.571720605,1.27189 26317|H,-2.6089581224,2.4668418294,-0.0700044273|C,-1.790490072,2.2219 006513,0.6223488914|H,-1.9629221241,2.5036134194,1.6718318986|C,-0.499 152489,2.0863037594,0.1462498672|H,0.3553842461,2.2601780041,0.8171029 756|H,-0.2906817888,2.2234085599,-0.9247222439||Version=IA32W-G03RevE. 01|State=1-A|HF=0.111629|RMSD=0.000e+000|RMSF=3.890e-005|ZeroPoint=0.1 416121|Thermal=0.1477896|Dipole=0.0594984,0.1821103,0.1095139|DipoleDe riv=-0.0279371,-0.0138113,-0.0192452,0.0091445,0.0194908,-0.0132094,0. 0419793,-0.0260952,-0.0892252,0.0077151,-0.0040004,0.0078859,0.0023075 ,0.0716538,-0.0096562,0.071247,-0.0245266,0.0552761,0.1037131,-0.02277 94,-0.0123544,0.022733,0.06935,-0.0214608,-0.043656,0.0113506,0.028639 2,-0.12778,-0.0521407,0.0553802,0.1507821,-0.2650975,0.0059515,-0.0437 611,0.0247423,-0.1139663,0.0367063,-0.0143222,-0.0131679,-0.0192131,0. 1449712,0.0114453,-0.0092568,0.0247177,0.1228614,-0.1420535,0.0309926, -0.0261543,-0.1292221,-0.2442898,0.1183075,0.0608278,-0.0163542,-0.120 5187,0.0954852,0.0392034,0.0421133,0.0341302,0.1331032,-0.016299,0.041 0269,-0.0025576,0.0759404,-0.0665396,0.0092513,-0.0027004,-0.004112,0. 0188859,-0.0085601,-0.0666666,-0.0216808,-0.050029,-0.0121088,0.005857 5,0.0472906,0.0063238,0.0704274,-0.0145099,-0.0179857,-0.0180436,0.076 3513,0.097104,0.0161242,-0.0493828,-0.0375847,0.071671,0.0049244,-0.01 57738,-0.0056706,0.032914,0.0645226,-0.0307632,0.0060862,0.0010102,0.0 778212,-0.0002553,0.0337678,-0.0622776,0.0147839,-0.0479125,-0.0964835 ,-0.0004262,0.0738878,-0.2142817,-0.0550821,0.051009,0.060142,-0.12484 45,0.0288001,0.0132513,-0.0186423,0.022157,0.0912251,-0.0166739,-0.031 7124,0.0646436,0.073684,-0.1058043,0.0909013,-0.0208139,-0.1166336,-0. 2133301,0.0195496,-0.0616322,0.0051164,-0.0679199,0.0743311,0.0366389, 0.0168631,-0.0215462,0.0928449,-0.0060453,0.0439497,0.0463197,0.026501 2,0.0220291,-0.0079676,-0.0128049,0.0058017,0.0753929,0.0016071,-0.053 4586,-0.0598814,0.0596874|PG=C01 [X(C6H10)]|NImag=1||0.74821778,0.1154 8436,0.06368513,0.09134292,0.02705630,0.61850852,-0.03995992,-0.004522 70,-0.00236954,0.05078244,0.00570772,-0.01222321,0.02411904,0.00313297 ,0.03379067,-0.00060882,0.00697260,-0.31112399,0.00562603,-0.01153378, 0.35633249,-0.26356334,-0.01352448,0.10545084,-0.00310228,-0.00072194, 0.00773622,0.30706131,-0.00885496,-0.03390913,0.00509547,-0.00142619,0 .00574488,0.00101563,0.01761893,0.03104486,0.10944132,0.00565583,-0.09 076984,0.02496784,0.00074778,-0.01861236,-0.11781336,-0.00270289,0.102 47489,-0.31704869,0.00957966,-0.13582575,0.00192863,-0.02274402,-0.009 74267,-0.03520510,-0.01519141,-0.01479688,0.78762706,-0.11923965,-0.08 140424,-0.07348100,-0.00230206,-0.00026447,-0.00417173,-0.00552465,0.0 0240234,-0.00145962,0.05318809,0.24111807,-0.19075618,-0.06074551,-0.2 0126369,-0.02777482,-0.01521334,-0.02512099,0.00484609,0.00331123,0.00 750398,-0.00446906,0.20017842,0.65630522,-0.00119941,-0.00909191,-0.02 602980,-0.00192618,-0.00154530,-0.00109336,-0.00024759,0.00012763,-0.0 0055502,-0.04084736,0.00873997,0.03314380,0.06116321,-0.00189073,0.006 54099,-0.01365814,-0.00188179,0.00364716,-0.00008106,0.00020249,-0.002 12246,0.00021540,0.00310291,-0.06539154,-0.07406143,-0.00840645,0.0539 5173,-0.00925205,-0.01357274,-0.02617125,-0.00059081,-0.00223679,-0.00 025874,-0.00042419,0.00072208,0.00013088,0.03581288,-0.07397499,-0.281 05560,-0.03839869,0.09557323,0.32364711,-0.10068594,-0.08433741,-0.035 59190,-0.00285506,0.01021195,-0.00058337,-0.00164818,-0.00049554,-0.00 146367,-0.34229488,0.05020669,0.14897693,-0.01273084,0.00806041,0.0120 6613,0.75193048,-0.00275024,0.03533328,0.01322288,0.00133013,-0.006242 24,-0.00003540,-0.00209646,0.00398093,-0.00144750,-0.00073192,-0.07204 842,-0.01684468,0.00934934,0.00238878,-0.00698145,-0.00644498,0.254023 13,0.01213848,0.07682736,0.04554398,0.00192577,-0.00962310,0.00022214, -0.00120675,-0.00503990,-0.00084397,0.02821502,-0.02293525,-0.13158773 ,0.03174207,-0.00900563,-0.01651758,-0.02874570,0.22608091,0.67904816, -0.00252149,0.00105299,0.00205056,0.00012251,0.00002185,0.00005887,-0. 00040232,-0.00048266,-0.00035462,-0.03897618,-0.00494466,-0.01460501,- 0.00060075,0.00008905,0.00021015,-0.19297079,-0.04009844,-0.12785050,0 .23092162,0.00162591,0.00765233,-0.00045410,-0.00023957,-0.00061234,-0 .00003620,0.00015213,-0.00005899,0.00016641,-0.00393689,0.00543991,0.0 0130071,0.00024301,-0.00136773,0.00061256,-0.03603604,-0.05447715,-0.0 3683751,0.04579631,0.04069659,0.00084780,-0.00292967,-0.00057603,0.000 10470,0.00023004,-0.00003930,0.00014827,0.00029343,0.00014115,0.005160 85,0.00003382,0.00669131,0.00055664,0.00063357,0.00010311,-0.13008878, -0.03265437,-0.13984752,0.14255181,0.05001707,0.16714368,-0.01056402,- 0.02228069,-0.00504290,-0.00286736,0.00283451,0.00020404,-0.00007715,0 .00124533,0.00010181,-0.00201372,0.02106246,0.04854029,-0.00352574,0.0 0062586,0.00101452,-0.10600781,0.05345089,0.09583738,0.00389601,-0.008 42399,-0.02032439,0.55921979,-0.02455314,-0.09671078,-0.03732273,-0.00 214142,0.01228102,-0.00101885,-0.00036131,0.00170618,-0.00005309,0.127 39730,0.00948454,-0.00889391,-0.00061149,0.00794253,-0.00227826,-0.040 36249,-0.09659975,-0.08059205,-0.00175469,0.00640033,-0.01532880,-0.16 560577,0.12482292,-0.01296022,-0.03735025,-0.01856893,-0.00194110,0.00 500574,0.00053626,-0.00016919,0.00061258,-0.00007145,0.08922342,-0.012 48952,-0.02730355,0.00032254,0.00013533,0.00014332,0.03091599,-0.16281 398,-0.39707598,-0.00340038,-0.01382194,-0.03113244,-0.04724817,0.1525 4853,0.74637700,0.00024989,0.00344238,0.00363326,-0.00244084,-0.000020 33,0.00002756,0.00009049,0.00003864,-0.00014864,-0.00503549,-0.0012428 5,0.00014472,0.00000517,0.00003742,-0.00008205,0.00973593,-0.00328437, -0.00623659,-0.00005038,0.00206776,0.00004730,-0.14618513,0.02413738,- 0.12875029,0.16755254,0.00337966,0.01158974,0.00408950,0.00049340,-0.0 0122555,0.00018955,0.00000942,-0.00010503,-0.00004345,-0.01399906,-0.0 0339829,-0.00041660,0.00001202,-0.00063861,0.00025534,0.00398549,-0.00 305379,-0.02762622,0.00046056,0.00300158,-0.00311382,0.02724468,-0.016 33963,0.03355819,-0.02467629,0.03834792,0.00010199,-0.00316323,-0.0018 9382,0.00188541,0.00018057,-0.00027766,0.00001087,0.00010953,-0.000001 07,0.00373004,0.00053775,-0.00042708,-0.00010242,-0.00011775,0.0001056 0,-0.02050883,-0.00298676,-0.03016563,0.00091123,-0.00182140,-0.001488 06,-0.13429794,0.01458181,-0.20078963,0.14863214,-0.02082271,0.2350119 0,-0.00003628,0.00059252,0.00033662,0.00011348,-0.00008316,-0.00008764 ,-0.00002930,-0.00013469,0.00011444,-0.00026573,0.00140494,-0.00040073 ,0.00003169,-0.00002233,0.00001617,-0.00849146,0.00595889,0.01007515,0 .00037983,-0.00045651,0.00033706,-0.28288201,0.06499663,0.06606008,-0. 02435368,0.00652661,-0.00188242,0.32047859,-0.00022781,0.00176344,0.00 110207,0.00000489,-0.00009265,0.00013192,0.00014696,-0.00013693,-0.000 01668,-0.00211023,0.00376757,-0.00458401,0.00057783,-0.00015698,-0.000 10084,0.01773132,-0.00255649,-0.01041195,-0.00006438,-0.00204017,0.000 68910,0.06080020,-0.04925281,-0.01569969,0.00607374,0.00443038,0.00008 299,-0.07440485,0.05022299,-0.00015853,-0.00036769,-0.00016230,0.00003 869,-0.00003142,-0.00003676,-0.00005557,0.00010490,0.00002635,0.000391 51,-0.00298921,-0.00201854,0.00052912,0.00012067,-0.00019509,0.0291296 4,-0.01134367,-0.01425580,0.00037744,0.00033568,-0.00057861,0.06193413 ,-0.01754561,-0.05610062,-0.01878470,0.00349062,0.00395379,-0.07608174 ,0.02632323,0.06987924,-0.00096654,-0.00250504,-0.00075007,-0.00003297 ,0.00024015,-0.00003573,-0.00003648,0.00019143,-0.00001223,0.00216111, -0.00006887,0.00009288,-0.00001809,0.00011736,0.00004966,-0.00112101,0 .00070509,0.00192007,0.00002313,0.00010513,-0.00003766,0.00044202,-0.0 0280740,-0.00075701,-0.00007780,0.00008727,-0.00007645,-0.00007739,-0. 00036239,0.00023320,0.22391748,-0.00205239,-0.01057889,-0.00367917,-0. 00022297,0.00128755,-0.00009501,-0.00002802,0.00026502,-0.00002144,0.0 1012985,0.00145574,0.00101963,-0.00005611,0.00032255,-0.00010139,-0.00 666108,0.00192938,0.00868634,0.00001258,0.00047166,-0.00014742,-0.0026 3588,-0.02637528,0.00368644,0.00013919,0.00072999,-0.00030621,-0.00016 794,-0.00015589,0.00027966,-0.05532661,0.04744699,0.00046431,0.0009952 8,0.00034534,0.00005424,-0.00015116,-0.00004261,-0.00001777,-0.0000382 9,0.00003115,-0.00140065,-0.00022619,-0.00023473,0.00002785,-0.0000560 2,0.00008062,0.00104187,-0.00066128,-0.00094235,0.00002744,-0.00000222 ,0.00006167,0.00049482,0.00729082,-0.00104161,-0.00004773,-0.00025884, 0.00001542,0.00026584,0.00028760,-0.00021111,0.14481576,-0.04371019,0. 16911338,0.01783932,0.10958085,0.03761221,0.00248295,-0.01235950,0.001 37083,0.00032462,-0.00244994,0.00012882,-0.09830610,-0.01178958,-0.010 75851,0.00055742,-0.00380770,0.00112778,0.06380398,-0.03825238,-0.0798 0434,-0.00016371,-0.00425194,0.00203369,0.02054375,0.12160143,0.037719 75,-0.00258925,-0.01400381,0.00472759,-0.00502926,-0.00941204,0.002803 69,-0.18436939,0.06432267,-0.13399233,0.66209318,0.02232108,0.06330632 ,0.02139719,0.00222607,-0.00893387,0.00076260,0.00045017,-0.00285800,0 .00015994,-0.07055675,-0.01187368,-0.00809802,0.00035256,-0.00255367,0 .00096556,0.04779628,-0.04223929,-0.06868961,-0.00003176,-0.00320159,0 .00141467,0.02987592,0.08463679,0.03158420,-0.00430628,-0.02383877,0.0 1141079,-0.00318540,-0.00295634,0.00106106,0.04855578,-0.03566405,0.03 443697,-0.19865433,0.12411589,-0.00716941,-0.04125068,-0.01389946,-0.0 0110724,0.00513135,-0.00050966,-0.00017822,0.00101634,-0.00003083,0.03 790907,0.00091230,0.00340470,-0.00026744,0.00163910,-0.00031553,-0.023 99985,0.00809298,0.02868579,0.00003365,0.00159946,-0.00099997,-0.01152 643,-0.04262701,-0.02476905,0.00232530,0.01388136,-0.00536573,0.001472 66,0.00269013,-0.00034984,-0.12906734,0.03217901,-0.15052800,-0.032502 49,0.08114191,0.58341110,-0.00098520,-0.00236799,-0.00060486,-0.000020 06,0.00023181,-0.00000914,-0.00000759,0.00017669,-0.00004048,0.0024048 4,0.00006801,0.00006537,-0.00003641,0.00011351,-0.00000394,-0.00161290 ,0.00078672,0.00207003,-0.00001734,0.00012493,-0.00008021,-0.00077945, -0.00653383,-0.00219089,0.00029857,0.00020899,-0.00010793,-0.00030599, -0.00036607,-0.00007110,0.00228918,-0.00311519,-0.01904059,-0.04046984 ,0.01553292,0.03423035,0.05746227,-0.00234244,-0.01072522,-0.00386473, -0.00027147,0.00130701,-0.00013959,-0.00004204,0.00030157,-0.00000052, 0.01074044,0.00070263,0.00074870,-0.00007926,0.00046084,-0.00007265,-0 .00691950,0.00302444,0.00866602,-0.00001954,0.00055455,-0.00029275,-0. 00774323,-0.02615829,-0.01026721,0.00031988,-0.00130813,-0.00028506,-0 .00030366,-0.00026990,-0.00000615,0.00003470,0.00520711,0.00370423,0.0 2919435,-0.03978655,-0.07498844,-0.01504529,0.05338545,0.00034500,0.00 140258,0.00033519,0.00000469,-0.00011959,0.00005239,0.00003921,-0.0001 1268,-0.00000386,-0.00090702,0.00012779,0.00010800,0.00000340,-0.00005 479,-0.00008454,0.00041942,-0.00027759,-0.00064493,-0.00002733,-0.0000 5870,0.00002052,-0.00086231,-0.00278551,0.00011829,0.00007571,0.000152 66,0.00035028,-0.00012712,0.00001400,-0.00003242,-0.00372867,-0.004094 25,-0.02442837,0.03853558,-0.06608381,-0.28854467,-0.04903587,0.078829 23,0.32907436,-0.03048577,-0.10096857,-0.03329407,-0.00236880,0.015511 92,-0.00305104,-0.00291576,0.00892326,0.00046345,0.08692604,0.01109027 ,0.01320807,-0.00066275,0.00368856,-0.00158902,-0.05599430,0.02196022, 0.06054108,0.00044917,0.00331658,-0.00123509,-0.02861374,-0.09486947,- 0.02754107,0.00280327,0.01032472,-0.00301583,0.00050896,0.00187233,-0. 00036604,-0.03969504,-0.00438494,0.00550301,-0.38299718,0.11411122,0.1 1077410,-0.01517552,-0.00783700,0.01441436,0.71582014,0.02006457,0.109 62887,0.04463069,0.00669332,-0.02810990,0.00818278,0.00321960,-0.00557 556,-0.00112773,-0.10768243,-0.03133604,-0.02203119,0.00048637,-0.0040 8490,0.00161131,0.05772129,-0.02937786,-0.06453495,-0.00018767,-0.0032 4477,0.00142991,0.01501040,0.08606690,0.03275384,-0.00342728,-0.010716 94,0.00327698,-0.00087633,-0.00317736,0.00068488,0.01036793,0.01314089 ,-0.00162447,-0.05807518,-0.12245156,0.02107780,0.00984188,0.01282423, -0.00650964,0.08977333,0.06291938,0.00760125,0.03940441,0.00129989,-0. 00087883,0.00332645,-0.00134648,0.00165571,-0.00417093,0.00015804,-0.0 3327464,-0.01002201,-0.00533302,0.00010914,-0.00131709,0.00037613,0.01 841953,-0.01112344,-0.02145115,-0.00001195,-0.00101047,0.00047616,0.01 081465,0.03404318,0.00980803,-0.00078847,-0.00327881,0.00094711,-0.000 11278,-0.00059125,0.00010256,-0.01406282,0.00710276,0.00775240,0.11224 469,-0.04256428,-0.12153360,0.03371133,-0.00265325,-0.01689367,-0.0524 7211,-0.02518433,0.59083360,0.00060781,-0.00193282,-0.00091293,0.00019 394,-0.00032895,0.00013950,-0.00000482,0.00024195,0.00006599,-0.000422 90,-0.00014333,-0.00013573,0.00001314,-0.00003136,0.00001114,0.0004310 0,0.00007250,-0.00014969,-0.00005893,-0.00002743,-0.00003749,-0.000290 43,0.00078296,0.00025784,0.00003144,-0.00001636,-0.00000864,-0.0000268 3,-0.00014341,0.00004579,-0.00230611,-0.00009670,0.00146402,-0.0393081 1,-0.00301991,-0.01487804,-0.00012842,0.00020903,0.00014965,-0.2004721 3,-0.03394712,-0.12858014,0.23913691,-0.00590309,-0.02683384,-0.011124 01,-0.00070962,-0.00114320,0.00007030,0.00018485,-0.00038905,-0.000213 58,0.01157656,0.00115962,0.00202286,-0.00007517,0.00057578,-0.00028099 ,-0.00759464,0.00264765,0.00760037,0.00010594,0.00045578,-0.00013812,- 0.00268179,-0.01101021,-0.00385124,0.00035159,0.00126307,-0.00036829,0 .00009055,0.00032147,-0.00005648,0.00146511,0.00374614,-0.00012123,0.0 1423211,0.01210811,-0.00475415,-0.00062757,-0.00329859,0.00048038,-0.0 5037467,-0.02448175,-0.02236089,0.03844543,0.04015214,-0.00076556,-0.0 0455515,-0.00058136,0.00003178,0.00036101,0.00028938,0.00012029,-0.000 24759,-0.00021512,0.00037392,0.00002672,0.00002792,0.00001212,-0.00000 602,-0.00003206,-0.00003660,0.00011322,0.00013909,-0.00002844,0.000001 76,-0.00005749,0.00028770,0.00021095,-0.00006012,0.00001591,-0.0000301 7,0.00004084,-0.00003802,0.00001439,-0.00000471,0.00128670,-0.00060354 ,-0.00043313,0.00454328,0.00021007,0.00794032,0.00038777,0.00014592,0. 00043426,-0.13210148,-0.02372160,-0.14385816,0.14590296,0.03160359,0.1 6063671,0.00109148,0.00179056,-0.00001082,-0.00004969,-0.00008854,0.00 004885,-0.00023491,0.00047119,-0.00009842,-0.00061711,-0.00050419,-0.0 0011655,0.00002547,0.00000385,0.00003225,0.00050345,0.00004766,-0.0004 6554,-0.00002981,-0.00005938,0.00001537,-0.00030242,0.00067668,0.00045 969,-0.00003338,-0.00003629,0.00000102,-0.00001350,-0.00011622,0.00003 388,-0.00013193,0.00014141,0.00033989,-0.01439987,-0.00145844,0.033946 14,-0.00291572,0.00010296,0.00070170,-0.04713580,-0.00897349,0.0456281 8,0.00260471,0.00151274,-0.01999281,0.06164003,-0.00075215,-0.02706214 ,0.00289100,-0.00016149,0.00078114,-0.00021229,0.00031532,-0.00029284, 0.00014111,0.01118304,0.00017364,0.00229984,-0.00002289,0.00048597,-0. 00013997,-0.00682845,0.00324485,0.00739485,0.00004435,0.00033065,-0.00 013620,-0.00276720,-0.01084221,-0.00356918,0.00034746,0.00125468,-0.00 030640,0.00006327,0.00028785,-0.00005945,-0.00079825,-0.00322503,0.000 13543,0.01409262,0.01215990,-0.00573063,0.00097129,0.00378207,-0.00091 126,-0.02211233,-0.02205918,0.04038964,-0.00006532,0.00473032,-0.00352 412,0.00648919,0.03625435,-0.00059404,0.00569001,-0.00100133,0.0000258 1,-0.00020361,-0.00006140,-0.00014226,0.00002901,0.00008304,-0.0004693 4,-0.00007759,0.00029482,0.00000136,0.00003757,0.00004515,0.00009177,- 0.00036321,-0.00035664,0.00005650,0.00000637,0.00008444,0.00009013,-0. 00015901,-0.00005050,-0.00006660,-0.00003720,-0.00001163,0.00005120,0. 00006691,-0.00001448,0.00013127,-0.00018845,0.00046222,0.01414958,0.00 084450,-0.01657398,0.00072183,0.00048320,0.00013899,0.04981170,0.03102 948,-0.30135615,-0.00333496,0.00149833,-0.02426537,-0.06052322,-0.0386 5556,0.34258341||-0.00003532,-0.00008062,-0.00000773,0.00000416,-0.000 01100,0.00001294,0.00001677,-0.00000302,-0.00000778,0.00008759,-0.0000 1147,0.00004017,-0.00000042,0.00002805,-0.00002316,-0.00004145,0.00000 202,0.00008769,-0.00000945,0.00002898,-0.00001983,0.00000660,-0.000084 72,-0.00002317,0.00000321,-0.00001100,0.00001333,-0.00001806,0.0000006 1,0.00000505,-0.00001160,0.00002446,-0.00001047,0.00009561,0.00004609, -0.00006893,-0.00000915,-0.00000818,0.00001052,-0.00010695,0.00006766, 0.00000578,0.00001206,-0.00001041,0.00000268,0.00000638,0.00002256,-0. 00001709|||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 17:46:26 2011.