Entering Link 1 = C:\G03W\l1.exe PID= 3240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw208\Yr3\Computational Labs\Module 3\Diels Alder\diel s_alder_ts_final.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq ram1 geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=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=4,14=-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=1,14=-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 C 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 3 B5 1 A4 2 D3 0 H 6 B6 3 A5 1 D4 0 H 6 B7 3 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 3 A8 6 D7 0 C 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 C 1 B12 3 A11 6 D10 0 H 13 B13 1 A12 3 D11 0 H 2 B14 1 A13 13 D12 0 H 1 B15 13 A14 11 D13 0 Variables: B1 2.86008 B2 2.2 B3 1.0991 B4 1.09955 B5 1.35728 B6 1.09908 B7 1.09961 B8 1.09857 B9 1.09867 B10 1.35883 B11 1.10226 B12 1.35912 B13 1.1023 B14 1.09999 B15 1.09993 A1 70.02457 A2 86.43798 A3 86.54287 A4 109.98019 A5 121.31869 A6 121.35082 A7 171.04334 A8 101.95108 A9 58.08035 A10 120.28014 A11 97.54507 A12 120.26246 A13 69.1172 A14 122.53476 D1 122.01351 D2 -122.26747 D3 -0.07612 D4 98.36442 D5 -98.37855 D6 -26.46852 D7 -175.96998 D8 -113.01145 D9 169.79166 D10 -52.05683 D11 -109.04413 D12 -156.16622 D13 -26.52934 The following ModRedundant input section has been read: B 2 6 D B 1 3 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.3974 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.3994 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.3591 calculate D2E/DX2 analytically ! ! R6 R(1,16) 1.0999 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.3975 calculate D2E/DX2 analytically ! ! R9 R(2,8) 2.4005 calculate D2E/DX2 analytically ! ! R10 R(2,9) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(2,11) 1.3588 calculate D2E/DX2 analytically ! ! R12 R(2,15) 1.1 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0991 calculate D2E/DX2 analytically ! ! R14 R(3,5) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(3,6) 1.3573 calculate D2E/DX2 analytically ! ! R16 R(3,10) 2.6548 calculate D2E/DX2 analytically ! ! R17 R(3,13) 2.7336 calculate D2E/DX2 analytically ! ! R18 R(3,16) 2.3483 calculate D2E/DX2 analytically ! ! R19 R(4,13) 2.7104 calculate D2E/DX2 analytically ! ! R20 R(6,7) 1.0991 calculate D2E/DX2 analytically ! ! R21 R(6,8) 1.0996 calculate D2E/DX2 analytically ! ! R22 R(6,9) 2.6541 calculate D2E/DX2 analytically ! ! R23 R(6,11) 2.7341 calculate D2E/DX2 analytically ! ! R24 R(6,15) 2.3488 calculate D2E/DX2 analytically ! ! R25 R(7,11) 2.7125 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.1023 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.4226 calculate D2E/DX2 analytically ! ! R28 R(13,14) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(10,1,13) 120.9257 calculate D2E/DX2 analytically ! ! A2 A(10,1,16) 114.7378 calculate D2E/DX2 analytically ! ! A3 A(13,1,16) 122.5348 calculate D2E/DX2 analytically ! ! A4 A(9,2,11) 120.9516 calculate D2E/DX2 analytically ! ! A5 A(9,2,15) 114.7565 calculate D2E/DX2 analytically ! ! A6 A(11,2,15) 122.4825 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 115.3778 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 121.301 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 121.3575 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 121.3187 calculate D2E/DX2 analytically ! ! A11 A(3,6,8) 121.3508 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 115.353 calculate D2E/DX2 analytically ! ! A13 A(2,11,12) 120.2801 calculate D2E/DX2 analytically ! ! A14 A(2,11,13) 121.9202 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 117.0533 calculate D2E/DX2 analytically ! ! A16 A(1,13,11) 121.9376 calculate D2E/DX2 analytically ! ! A17 A(1,13,14) 120.2625 calculate D2E/DX2 analytically ! ! A18 A(11,13,14) 117.0485 calculate D2E/DX2 analytically ! ! D1 D(10,1,13,11) 169.5664 calculate D2E/DX2 analytically ! ! D2 D(10,1,13,14) -0.2085 calculate D2E/DX2 analytically ! ! D3 D(16,1,13,11) -26.5293 calculate D2E/DX2 analytically ! ! D4 D(16,1,13,14) 163.6958 calculate D2E/DX2 analytically ! ! D5 D(9,2,11,12) 0.2318 calculate D2E/DX2 analytically ! ! D6 D(9,2,11,13) -169.578 calculate D2E/DX2 analytically ! ! D7 D(15,2,11,12) -163.6426 calculate D2E/DX2 analytically ! ! D8 D(15,2,11,13) 26.5477 calculate D2E/DX2 analytically ! ! D9 D(4,3,6,7) 0.1024 calculate D2E/DX2 analytically ! ! D10 D(4,3,6,8) 163.3595 calculate D2E/DX2 analytically ! ! D11 D(5,3,6,7) -163.216 calculate D2E/DX2 analytically ! ! D12 D(5,3,6,8) 0.041 calculate D2E/DX2 analytically ! ! D13 D(2,11,13,1) 0.038 calculate D2E/DX2 analytically ! ! D14 D(2,11,13,14) 170.1249 calculate D2E/DX2 analytically ! ! D15 D(12,11,13,1) -170.084 calculate D2E/DX2 analytically ! ! D16 D(12,11,13,14) 0.0029 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 72 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.860080 3 6 0 2.067646 0.000000 0.751558 4 1 0 2.202129 -0.930155 0.181685 5 1 0 2.205501 0.928045 0.178210 6 6 0 2.067759 0.001695 2.108835 7 1 0 2.203970 -0.926597 2.681282 8 1 0 2.205063 0.931390 2.679766 9 1 0 0.153106 -0.076231 3.945256 10 1 0 0.152425 -0.076964 -1.085319 11 6 0 -0.450868 -1.061588 2.141624 12 1 0 -0.673633 -2.017649 2.642916 13 6 0 -0.451224 -1.061452 0.718982 14 1 0 -0.674307 -2.017487 0.217680 15 1 0 -0.014411 1.027631 2.467981 16 1 0 -0.012811 1.027909 0.391251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.860080 0.000000 3 C 2.200000 2.953138 0.000000 4 H 2.397409 3.590036 1.099103 0.000000 5 H 2.399429 3.594152 1.099545 1.858206 0.000000 6 C 2.953441 2.200000 1.357278 2.144832 2.145789 7 H 3.592400 2.397506 2.144994 2.499600 3.115296 8 H 3.593179 2.400480 2.145777 3.115408 2.501558 9 H 3.948961 1.098572 3.724377 4.369456 4.405852 10 H 1.098669 3.949092 2.654828 2.556271 2.611833 11 C 2.432448 1.358834 3.066295 3.301065 3.856155 12 H 3.392594 2.138188 3.893938 3.938313 4.800136 13 C 1.359125 2.431992 2.733578 2.710389 3.362844 14 H 2.138301 3.392229 3.445807 3.075301 4.119589 15 H 2.673417 1.099988 2.887402 3.738064 3.190764 16 H 1.099926 2.674299 2.348344 2.963763 2.230754 6 7 8 9 10 6 C 0.000000 7 H 1.099079 0.000000 8 H 1.099613 1.857988 0.000000 9 H 2.654131 2.554760 2.612909 0.000000 10 H 3.725226 4.372413 4.405220 5.030574 0.000000 11 C 2.734068 2.712493 3.363856 2.142148 3.427332 12 H 3.446480 3.077738 4.121296 2.479656 4.283499 13 C 3.067124 3.304370 3.856417 3.427057 2.142221 14 H 3.895188 3.942570 4.800887 4.283446 2.479298 15 H 2.348822 2.964071 2.231631 1.851733 3.724768 16 H 2.886517 3.738777 3.188351 3.725266 1.851568 11 12 13 14 15 11 C 0.000000 12 H 1.102257 0.000000 13 C 1.422642 2.159930 0.000000 14 H 2.159914 2.425235 1.102303 0.000000 15 H 2.159129 3.120722 2.759360 3.843443 0.000000 16 H 2.760742 3.844750 2.159872 3.121240 2.076730 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 0.428569 -1.429402 0.520667 2 6 0 0.423959 1.430674 0.520309 3 6 0 -1.489856 -0.681032 -0.253665 4 1 0 -1.265336 -1.250658 -1.166433 5 1 0 -1.964266 -1.255044 0.555313 6 6 0 -1.492783 0.676242 -0.252305 7 1 0 -1.272405 1.248931 -1.164136 8 1 0 -1.969145 1.246508 0.558266 9 1 0 0.308788 2.515650 0.392158 10 1 0 0.317803 -2.514917 0.392361 11 6 0 1.240697 0.713432 -0.295125 12 1 0 1.804447 1.215532 -1.098276 13 6 0 1.243269 -0.709208 -0.294688 14 1 0 1.808920 -1.209699 -1.097570 15 1 0 0.053154 1.038096 1.478620 16 1 0 0.054913 -1.038633 1.478539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3188710 3.7952391 2.4171386 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 124.7540490554 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= 0.695D+00 DiagD=T ESCF= 9.105862 Diff= 0.477D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.430396 Diff=-0.568D+01 RMSDP= 0.683D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 3.002985 Diff=-0.427D+00 RMSDP= 0.386D-02. It= 4 PL= 0.103D-02 DiagD=F ESCF= 2.921078 Diff=-0.819D-01 RMSDP= 0.134D-02. It= 5 PL= 0.569D-03 DiagD=F ESCF= 2.931419 Diff= 0.103D-01 RMSDP= 0.931D-03. 3-point extrapolation. It= 6 PL= 0.342D-03 DiagD=F ESCF= 2.927206 Diff=-0.421D-02 RMSDP= 0.153D-02. It= 7 PL= 0.122D-02 DiagD=F ESCF= 2.920176 Diff=-0.703D-02 RMSDP= 0.134D-02. It= 8 PL= 0.488D-03 DiagD=F ESCF= 2.931985 Diff= 0.118D-01 RMSDP= 0.962D-03. It= 9 PL= 0.306D-03 DiagD=F ESCF= 2.927496 Diff=-0.449D-02 RMSDP= 0.176D-02. It= 10 PL= 0.652D-04 DiagD=F ESCF= 2.917874 Diff=-0.962D-02 RMSDP= 0.161D-03. 4-point extrapolation. It= 11 PL= 0.443D-04 DiagD=F ESCF= 2.923267 Diff= 0.539D-02 RMSDP= 0.959D-04. It= 12 PL= 0.318D-04 DiagD=F ESCF= 2.923502 Diff= 0.234D-03 RMSDP= 0.304D-03. It= 13 PL= 0.219D-04 DiagD=F ESCF= 2.922962 Diff=-0.539D-03 RMSDP= 0.301D-04. It= 14 PL= 0.111D-04 DiagD=F ESCF= 2.923187 Diff= 0.224D-03 RMSDP= 0.241D-04. 3-point extrapolation. It= 15 PL= 0.665D-05 DiagD=F ESCF= 2.923184 Diff=-0.280D-05 RMSDP= 0.423D-04. It= 16 PL= 0.245D-04 DiagD=F ESCF= 2.923180 Diff=-0.370D-05 RMSDP= 0.330D-04. It= 17 PL= 0.930D-05 DiagD=F ESCF= 2.923187 Diff= 0.636D-05 RMSDP= 0.238D-04. It= 18 PL= 0.601D-05 DiagD=F ESCF= 2.923184 Diff=-0.273D-05 RMSDP= 0.452D-04. 3-point extrapolation. It= 19 PL= 0.101D-05 DiagD=F ESCF= 2.923178 Diff=-0.621D-05 RMSDP= 0.300D-05. It= 20 PL= 0.854D-06 DiagD=F ESCF= 2.923182 Diff= 0.398D-05 RMSDP= 0.163D-05. It= 21 PL= 0.482D-06 DiagD=F ESCF= 2.923182 Diff=-0.278D-06 RMSDP= 0.274D-05. It= 22 PL= 0.158D-06 DiagD=F ESCF= 2.923182 Diff=-0.237D-07 RMSDP= 0.312D-06. 4-point extrapolation. It= 23 PL= 0.642D-07 DiagD=F ESCF= 2.923182 Diff= 0.123D-07 RMSDP= 0.194D-06. It= 24 PL= 0.674D-07 DiagD=F ESCF= 2.923182 Diff= 0.538D-09 RMSDP= 0.517D-06. It= 25 PL= 0.323D-07 DiagD=F ESCF= 2.923182 Diff=-0.154D-08 RMSDP= 0.424D-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= 18 J= 16 Difference= 5.6178096212D-05 Max difference between analytic and numerical forces: I= 17 Difference= 1.0145923022D-04 Energy= 0.107427047423 NIter= 26. Dipole moment= -0.153244 -0.000430 0.056042 ********************************************************************** 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 -- -1.36500 -1.17891 -1.11575 -0.88818 -0.80712 Alpha occ. eigenvalues -- -0.68740 -0.62041 -0.58470 -0.53730 -0.51324 Alpha occ. eigenvalues -- -0.50278 -0.46199 -0.45512 -0.43831 -0.42430 Alpha occ. eigenvalues -- -0.33278 -0.32736 Alpha virt. eigenvalues -- 0.02104 0.04184 0.10182 0.15066 0.15444 Alpha virt. eigenvalues -- 0.15580 0.16172 0.16758 0.16919 0.18909 Alpha virt. eigenvalues -- 0.19080 0.19144 0.20779 0.20779 0.21365 Alpha virt. eigenvalues -- 0.21644 0.22294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176935 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176854 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.221297 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888872 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.893220 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221356 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.888867 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.893306 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894237 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894282 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.160036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878445 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.159990 0.000000 0.000000 0.000000 14 H 0.000000 0.878463 0.000000 0.000000 15 H 0.000000 0.000000 0.886944 0.000000 16 H 0.000000 0.000000 0.000000 0.886895 Mulliken atomic charges: 1 1 C -0.176935 2 C -0.176854 3 C -0.221297 4 H 0.111128 5 H 0.106780 6 C -0.221356 7 H 0.111133 8 H 0.106694 9 H 0.105763 10 H 0.105718 11 C -0.160036 12 H 0.121555 13 C -0.159990 14 H 0.121537 15 H 0.113056 16 H 0.113105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041887 2 C 0.041966 3 C -0.003389 4 H 0.000000 5 H 0.000000 6 C -0.003529 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.038482 12 H 0.000000 13 C -0.038453 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.068836 2 C -0.068665 3 C -0.149237 4 H 0.066502 5 H 0.078708 6 C -0.149316 7 H 0.066554 8 H 0.078603 9 H 0.084531 10 H 0.084477 11 C -0.170640 12 H 0.100672 13 C -0.170535 14 H 0.100635 15 H 0.058274 16 H 0.058353 Sum of APT charges= 0.00008 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073993 2 C 0.074140 3 C -0.004027 4 H 0.000000 5 H 0.000000 6 C -0.004159 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.069967 12 H 0.000000 13 C -0.069900 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020200779 -0.000192217 -0.007199897 2 6 -0.020089535 0.000134125 0.007326887 3 6 0.020134135 -0.000036474 0.007382555 4 1 0.000033243 0.000015176 -0.000010841 5 1 -0.000017628 0.000020647 -0.000008852 6 6 0.020170416 0.000054239 -0.007351422 7 1 -0.000040517 -0.000018527 -0.000004392 8 1 -0.000030708 -0.000003764 -0.000017352 9 1 0.000013303 0.000015075 0.000034265 10 1 0.000009329 0.000013464 0.000021839 11 6 -0.000092365 -0.000125879 -0.000118378 12 1 0.000012642 -0.000017397 0.000032465 13 6 0.000042709 0.000104543 -0.000115111 14 1 -0.000000034 0.000019616 -0.000026289 15 1 0.000061797 0.000015245 0.000053022 16 1 -0.000006007 0.000002129 0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.020200779 RMS 0.006188191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007818539 RMS 0.002322861 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01268 0.00804 0.00811 0.01096 0.01147 Eigenvalues --- 0.01534 0.01562 0.01753 0.01891 0.02155 Eigenvalues --- 0.02549 0.02614 0.02685 0.02881 0.03436 Eigenvalues --- 0.06050 0.08616 0.09123 0.09479 0.09911 Eigenvalues --- 0.09958 0.11338 0.11383 0.12120 0.12329 Eigenvalues --- 0.12678 0.15694 0.16603 0.33831 0.34019 Eigenvalues --- 0.34451 0.34874 0.34951 0.35959 0.35997 Eigenvalues --- 0.36261 0.36659 0.36771 0.47266 0.69232 Eigenvalues --- 0.69957 0.756531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.39207 0.11399 0.13850 -0.00758 -0.06079 R6 R7 R8 R9 R10 1 -0.00368 0.39195 0.11411 0.13906 -0.00757 R11 R12 R13 R14 R15 1 -0.06073 -0.00369 -0.00293 -0.00360 -0.07232 R16 R17 R18 R19 R20 1 0.30105 0.19571 0.08438 -0.02575 -0.00294 R21 R22 R23 R24 R25 1 -0.00365 0.30046 0.19582 0.08454 -0.02572 R26 R27 R28 A1 A2 1 0.00266 0.06992 0.00266 0.03132 0.00574 A3 A4 A5 A6 A7 1 0.02116 0.03132 0.00583 0.02121 -0.00713 A8 A9 A10 A11 A12 1 0.03489 0.03638 0.03490 0.03652 -0.00703 A13 A14 A15 A16 A17 1 0.00741 0.03561 -0.03751 0.03566 0.00741 A18 D1 D2 D3 D4 1 -0.03753 -0.03402 -0.06757 0.22161 0.18806 D5 D6 D7 D8 D9 1 0.06750 0.03404 -0.18810 -0.22157 -0.00038 D10 D11 D12 D13 D14 1 0.26482 -0.26551 -0.00031 0.00005 0.03667 D15 D16 1 -0.03646 0.00016 RFO step: Lambda0=1.162290162D-02 Lambda=-1.55501686D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02313540 RMS(Int)= 0.00074007 Iteration 2 RMS(Cart)= 0.00079353 RMS(Int)= 0.00027918 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00027917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.00782 0.00000 -0.09398 -0.09396 4.06344 R2 4.53045 0.00229 0.00000 -0.01094 -0.01089 4.51956 R3 4.53426 0.00255 0.00000 -0.03763 -0.03760 4.49667 R4 2.07618 -0.00213 0.00000 -0.00083 -0.00085 2.07534 R5 2.56837 -0.00143 0.00000 0.01548 0.01550 2.58388 R6 2.07856 -0.00114 0.00000 0.00019 0.00022 2.07878 R7 4.15740 0.00779 0.00000 -0.09387 -0.09386 4.06354 R8 4.53063 0.00227 0.00000 -0.01092 -0.01087 4.51976 R9 4.53625 0.00248 0.00000 -0.03859 -0.03857 4.49768 R10 2.07600 -0.00210 0.00000 -0.00076 -0.00077 2.07523 R11 2.56782 -0.00102 0.00000 0.01568 0.01570 2.58353 R12 2.07868 -0.00115 0.00000 0.00015 0.00018 2.07886 R13 2.07700 -0.00096 0.00000 -0.00007 -0.00009 2.07691 R14 2.07784 -0.00101 0.00000 0.00018 0.00016 2.07800 R15 2.56488 -0.00137 0.00000 0.01812 0.01815 2.58303 R16 5.01690 0.00359 0.00000 -0.11782 -0.11779 4.89911 R17 5.16571 0.00300 0.00000 -0.04119 -0.04123 5.12448 R18 4.43773 0.00314 0.00000 0.01609 0.01603 4.45376 R19 5.12189 0.00022 0.00000 0.03408 0.03406 5.15595 R20 2.07696 -0.00094 0.00000 -0.00006 -0.00008 2.07688 R21 2.07797 -0.00102 0.00000 0.00014 0.00013 2.07809 R22 5.01558 0.00365 0.00000 -0.11697 -0.11694 4.89864 R23 5.16664 0.00302 0.00000 -0.04148 -0.04153 5.12511 R24 4.43863 0.00312 0.00000 0.01565 0.01559 4.45422 R25 5.12587 0.00024 0.00000 0.03286 0.03284 5.15871 R26 2.08296 0.00003 0.00000 -0.00038 -0.00038 2.08258 R27 2.68840 0.00132 0.00000 -0.01898 -0.01901 2.66940 R28 2.08305 -0.00001 0.00000 -0.00042 -0.00042 2.08263 A1 2.11055 0.00139 0.00000 -0.00470 -0.00512 2.10543 A2 2.00255 -0.00037 0.00000 -0.00102 -0.00148 2.00107 A3 2.13863 0.00016 0.00000 -0.00705 -0.00750 2.13114 A4 2.11100 0.00137 0.00000 -0.00488 -0.00530 2.10571 A5 2.00288 -0.00043 0.00000 -0.00117 -0.00163 2.00125 A6 2.13772 0.00027 0.00000 -0.00670 -0.00715 2.13057 A7 2.01372 -0.00079 0.00000 -0.00092 -0.00173 2.01199 A8 2.11710 0.00079 0.00000 -0.00778 -0.00850 2.10860 A9 2.11809 0.00100 0.00000 -0.00867 -0.00941 2.10868 A10 2.11741 0.00077 0.00000 -0.00788 -0.00859 2.10882 A11 2.11797 0.00098 0.00000 -0.00867 -0.00940 2.10857 A12 2.01329 -0.00074 0.00000 -0.00080 -0.00159 2.01169 A13 2.09928 -0.00091 0.00000 -0.00437 -0.00436 2.09493 A14 2.12791 0.00180 0.00000 -0.00765 -0.00775 2.12016 A15 2.04296 -0.00086 0.00000 0.00994 0.00994 2.05290 A16 2.12821 0.00173 0.00000 -0.00778 -0.00788 2.12033 A17 2.09898 -0.00089 0.00000 -0.00426 -0.00424 2.09473 A18 2.04288 -0.00082 0.00000 0.00998 0.00997 2.05286 D1 2.95949 -0.00249 0.00000 -0.02347 -0.02354 2.93595 D2 -0.00364 -0.00259 0.00000 -0.01057 -0.01066 -0.01430 D3 -0.46302 0.00264 0.00000 -0.07946 -0.07943 -0.54246 D4 2.85703 0.00254 0.00000 -0.06656 -0.06655 2.79048 D5 0.00405 0.00262 0.00000 0.01046 0.01055 0.01459 D6 -2.95969 0.00253 0.00000 0.02353 0.02360 -2.93610 D7 -2.85610 -0.00257 0.00000 0.06626 0.06626 -2.78984 D8 0.46334 -0.00266 0.00000 0.07933 0.07931 0.54265 D9 0.00179 -0.00003 0.00000 -0.00045 -0.00045 0.00133 D10 2.85116 0.00400 0.00000 -0.07234 -0.07207 2.77909 D11 -2.84866 -0.00406 0.00000 0.07185 0.07157 -2.77709 D12 0.00072 -0.00003 0.00000 -0.00004 -0.00004 0.00067 D13 0.00066 0.00000 0.00000 -0.00029 -0.00029 0.00038 D14 2.96924 0.00008 0.00000 -0.01411 -0.01420 2.95504 D15 -2.96852 -0.00007 0.00000 0.01370 0.01379 -2.95473 D16 0.00005 0.00001 0.00000 -0.00012 -0.00012 -0.00007 Item Value Threshold Converged? Maximum Force 0.007819 0.000450 NO RMS Force 0.002323 0.000300 NO Maximum Displacement 0.077584 0.001800 NO RMS Displacement 0.023187 0.001200 NO Predicted change in Energy= 3.655210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019951 0.002043 0.009780 2 6 0 0.019903 0.002408 2.850346 3 6 0 2.040027 -0.003582 0.746636 4 1 0 2.214847 -0.931699 0.184534 5 1 0 2.206185 0.925499 0.182376 6 6 0 2.040050 -0.002260 2.113517 7 1 0 2.216101 -0.928919 2.677604 8 1 0 2.205620 0.928123 2.675896 9 1 0 0.193777 -0.081246 3.931424 10 1 0 0.193481 -0.082343 -1.071356 11 6 0 -0.456327 -1.061978 2.136646 12 1 0 -0.682830 -2.011731 2.647711 13 6 0 -0.456509 -1.062086 0.724062 14 1 0 -0.683092 -2.011979 0.213234 15 1 0 -0.045921 1.034186 2.474469 16 1 0 -0.044917 1.034110 0.384909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.840566 0.000000 3 C 2.150278 2.916596 0.000000 4 H 2.391649 3.577274 1.099056 0.000000 5 H 2.379533 3.570713 1.099631 1.857220 0.000000 6 C 2.916596 2.150333 1.366882 2.148346 2.148871 7 H 3.578694 2.391756 2.148462 2.493072 3.108879 8 H 3.569727 2.380072 2.148846 3.109005 2.493522 9 H 3.926378 1.098162 3.682057 4.341334 4.372492 10 H 1.098220 3.926456 2.592495 2.526774 2.576542 11 C 2.425396 1.367143 3.046985 3.311025 3.854635 12 H 3.392325 2.142813 3.880812 3.953510 4.801209 13 C 1.367328 2.425119 2.711759 2.728413 3.366580 14 H 2.142883 3.392096 3.425428 3.092875 4.120395 15 H 2.672892 1.100083 2.900612 3.770887 3.215197 16 H 1.100042 2.673386 2.356829 3.001848 2.262803 6 7 8 9 10 6 C 0.000000 7 H 1.099038 0.000000 8 H 1.099680 1.857073 0.000000 9 H 2.592248 2.525947 2.577341 0.000000 10 H 3.682343 4.343084 4.371687 5.002780 0.000000 11 C 2.712091 2.729874 3.367085 2.146089 3.416608 12 H 3.425991 3.094701 4.121490 2.478534 4.280411 13 C 3.047397 3.313141 3.854546 3.416444 2.146138 14 H 3.881437 3.956192 4.801413 4.280370 2.478315 15 H 2.357071 3.001964 2.263020 1.850503 3.725161 16 H 2.899869 3.771225 3.213219 3.725421 1.850407 11 12 13 14 15 11 C 0.000000 12 H 1.102053 0.000000 13 C 1.412584 2.157191 0.000000 14 H 2.157183 2.434478 1.102080 0.000000 15 H 2.162513 3.116613 2.761679 3.846856 0.000000 16 H 2.762504 3.847643 2.162978 3.116954 2.089561 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 0.402317 -1.420086 0.516498 2 6 0 0.401104 1.420480 0.516180 3 6 0 -1.465357 -0.684148 -0.254142 4 1 0 -1.275330 -1.246394 -1.179178 5 1 0 -1.970869 -1.248418 0.542881 6 6 0 -1.466418 0.682733 -0.253251 7 1 0 -1.278525 1.246675 -1.177671 8 1 0 -1.972323 1.245103 0.544932 9 1 0 0.271454 2.501473 0.372637 10 1 0 0.274115 -2.501306 0.372920 11 6 0 1.245339 0.706922 -0.288297 12 1 0 1.814551 1.218024 -1.081578 13 6 0 1.246105 -0.705662 -0.287993 14 1 0 1.815846 -1.216454 -1.081131 15 1 0 0.071305 1.044706 1.496083 16 1 0 0.071228 -1.044855 1.496127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3544146 3.8568526 2.4498338 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 125.1119479786 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= 0.692D+00 DiagD=T ESCF= 8.780674 Diff= 0.444D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 3.417804 Diff=-0.536D+01 RMSDP= 0.591D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.055031 Diff=-0.363D+00 RMSDP= 0.262D-02. It= 4 PL= 0.146D-02 DiagD=F ESCF= 3.005956 Diff=-0.491D-01 RMSDP= 0.486D-03. It= 5 PL= 0.620D-03 DiagD=F ESCF= 3.017617 Diff= 0.117D-01 RMSDP= 0.330D-03. It= 6 PL= 0.275D-03 DiagD=F ESCF= 3.017055 Diff=-0.561D-03 RMSDP= 0.429D-03. It= 7 PL= 0.515D-04 DiagD=F ESCF= 3.016374 Diff=-0.682D-03 RMSDP= 0.117D-03. It= 8 PL= 0.309D-04 DiagD=F ESCF= 3.016548 Diff= 0.175D-03 RMSDP= 0.866D-04. 3-point extrapolation. It= 9 PL= 0.216D-04 DiagD=F ESCF= 3.016511 Diff=-0.372D-04 RMSDP= 0.181D-03. It= 10 PL= 0.816D-04 DiagD=F ESCF= 3.016484 Diff=-0.273D-04 RMSDP= 0.109D-03. It= 11 PL= 0.281D-04 DiagD=F ESCF= 3.016535 Diff= 0.507D-04 RMSDP= 0.789D-04. It= 12 PL= 0.193D-04 DiagD=F ESCF= 3.016504 Diff=-0.308D-04 RMSDP= 0.185D-03. 3-point extrapolation. It= 13 PL= 0.537D-05 DiagD=F ESCF= 3.016402 Diff=-0.102D-03 RMSDP= 0.823D-05. It= 14 PL= 0.385D-05 DiagD=F ESCF= 3.016471 Diff= 0.694D-04 RMSDP= 0.647D-05. It= 15 PL= 0.251D-05 DiagD=F ESCF= 3.016468 Diff=-0.331D-05 RMSDP= 0.119D-04. It= 16 PL= 0.679D-06 DiagD=F ESCF= 3.016468 Diff=-0.456D-06 RMSDP= 0.155D-05. 4-point extrapolation. It= 17 PL= 0.362D-06 DiagD=F ESCF= 3.016468 Diff= 0.229D-06 RMSDP= 0.117D-05. It= 18 PL= 0.442D-06 DiagD=F ESCF= 3.016468 Diff= 0.585D-08 RMSDP= 0.707D-05. It= 19 PL= 0.401D-06 DiagD=F ESCF= 3.016468 Diff=-0.148D-06 RMSDP= 0.127D-05. It= 20 PL= 0.325D-06 DiagD=F ESCF= 3.016468 Diff= 0.137D-06 RMSDP= 0.905D-06. 3-point extrapolation. It= 21 PL= 0.220D-06 DiagD=F ESCF= 3.016468 Diff=-0.404D-08 RMSDP= 0.228D-05. It= 22 PL= 0.888D-06 DiagD=F ESCF= 3.016468 Diff=-0.184D-08 RMSDP= 0.107D-05. It= 23 PL= 0.261D-06 DiagD=F ESCF= 3.016468 Diff= 0.358D-08 RMSDP= 0.778D-06. It= 24 PL= 0.182D-06 DiagD=F ESCF= 3.016468 Diff=-0.299D-08 RMSDP= 0.191D-05. It= 25 PL= 0.341D-07 DiagD=F ESCF= 3.016468 Diff=-0.107D-07 RMSDP= 0.590D-07. Energy= 0.110855326334 NIter= 26. Dipole moment= -0.193510 -0.000231 0.052607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012051700 0.001233487 -0.005617179 2 6 -0.011984055 0.001438077 0.005693862 3 6 0.012982142 0.000169795 0.002815332 4 1 0.000208294 -0.000345989 -0.000046660 5 1 0.000358267 0.000359253 -0.000045966 6 6 0.013008486 0.000238252 -0.002793343 7 1 0.000158288 -0.000369571 0.000036748 8 1 0.000354231 0.000341838 0.000028399 9 1 -0.000640373 -0.000044862 0.000728393 10 1 -0.000644712 -0.000045227 -0.000694961 11 6 -0.000836192 -0.001752835 -0.002300245 12 1 -0.000089118 -0.000040707 -0.000040360 13 6 -0.000750387 -0.001611860 0.002159350 14 1 -0.000098851 -0.000017810 0.000044361 15 1 0.000033756 0.000227489 -0.000317420 16 1 -0.000008076 0.000220671 0.000349690 ------------------------------------------------------------------- Cartesian Forces: Max 0.013008486 RMS 0.003899529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004693788 RMS 0.001480685 Search for a saddle point. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02423 0.00804 0.00827 0.01096 0.01147 Eigenvalues --- 0.01534 0.01567 0.01891 0.01925 0.02155 Eigenvalues --- 0.02546 0.02613 0.02673 0.02903 0.03434 Eigenvalues --- 0.06047 0.08615 0.09121 0.09474 0.09911 Eigenvalues --- 0.09953 0.11335 0.11374 0.12113 0.12324 Eigenvalues --- 0.12665 0.15686 0.16602 0.33825 0.34016 Eigenvalues --- 0.34445 0.34869 0.34943 0.35947 0.35990 Eigenvalues --- 0.36261 0.36650 0.36766 0.47032 0.69219 Eigenvalues --- 0.69951 0.754881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.39728 0.10841 0.11644 -0.00966 -0.07386 R6 R7 R8 R9 R10 1 -0.00500 0.39719 0.10858 0.11688 -0.00965 R11 R12 R13 R14 R15 1 -0.07380 -0.00500 -0.00427 -0.00434 -0.08652 R16 R17 R18 R19 R20 1 0.27094 0.18736 0.08760 -0.03514 -0.00427 R21 R22 R23 R24 R25 1 -0.00436 0.27052 0.18746 0.08774 -0.03493 R26 R27 R28 A1 A2 1 0.00283 0.08286 0.00284 0.04072 0.00625 A3 A4 A5 A6 A7 1 0.03019 0.04073 0.00632 0.03021 -0.00562 A8 A9 A10 A11 A12 1 0.04634 0.04557 0.04637 0.04564 -0.00559 A13 A14 A15 A16 A17 1 0.00857 0.03729 -0.04173 0.03735 0.00855 A18 D1 D2 D3 D4 1 -0.04175 -0.05704 -0.07818 0.22089 0.19976 D5 D6 D7 D8 D9 1 0.07814 0.05705 -0.19975 -0.22084 -0.00015 D10 D11 D12 D13 D14 1 0.27896 -0.27932 -0.00021 0.00004 0.02574 D15 D16 1 -0.02560 0.00010 RFO step: Lambda0=3.854426231D-03 Lambda=-4.48869542D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.02233605 RMS(Int)= 0.00097392 Iteration 2 RMS(Cart)= 0.00094110 RMS(Int)= 0.00051267 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00051267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06344 0.00469 0.00000 -0.09759 -0.09766 3.96578 R2 4.51956 0.00146 0.00000 -0.00249 -0.00245 4.51711 R3 4.49667 0.00188 0.00000 -0.01455 -0.01455 4.48212 R4 2.07534 -0.00102 0.00000 0.00068 0.00063 2.07597 R5 2.58388 0.00104 0.00000 0.02356 0.02355 2.60743 R6 2.07878 -0.00054 0.00000 0.00093 0.00093 2.07971 R7 4.06354 0.00467 0.00000 -0.09753 -0.09760 3.96594 R8 4.51976 0.00145 0.00000 -0.00264 -0.00259 4.51717 R9 4.49768 0.00184 0.00000 -0.01550 -0.01550 4.48219 R10 2.07523 -0.00100 0.00000 0.00076 0.00071 2.07594 R11 2.58353 0.00129 0.00000 0.02379 0.02378 2.60730 R12 2.07886 -0.00055 0.00000 0.00088 0.00089 2.07974 R13 2.07691 -0.00033 0.00000 0.00068 0.00067 2.07758 R14 2.07800 -0.00043 0.00000 0.00080 0.00080 2.07880 R15 2.58303 0.00138 0.00000 0.02692 0.02695 2.60999 R16 4.89911 0.00277 0.00000 -0.08832 -0.08824 4.81086 R17 5.12448 0.00225 0.00000 -0.02969 -0.02967 5.09482 R18 4.45376 0.00210 0.00000 0.00992 0.00991 4.46367 R19 5.15595 0.00017 0.00000 0.05517 0.05513 5.21109 R20 2.07688 -0.00032 0.00000 0.00070 0.00068 2.07757 R21 2.07809 -0.00043 0.00000 0.00075 0.00074 2.07884 R22 4.89864 0.00280 0.00000 -0.08762 -0.08754 4.81110 R23 5.12511 0.00227 0.00000 -0.03009 -0.03007 5.09504 R24 4.45422 0.00209 0.00000 0.00950 0.00948 4.46370 R25 5.15871 0.00018 0.00000 0.05339 0.05337 5.21208 R26 2.08258 0.00003 0.00000 -0.00051 -0.00051 2.08207 R27 2.66940 -0.00034 0.00000 -0.02728 -0.02732 2.64208 R28 2.08263 0.00002 0.00000 -0.00056 -0.00056 2.08207 A1 2.10543 0.00084 0.00000 -0.00998 -0.01089 2.09454 A2 2.00107 -0.00003 0.00000 -0.00084 -0.00187 1.99919 A3 2.13114 0.00005 0.00000 -0.01169 -0.01264 2.11850 A4 2.10571 0.00083 0.00000 -0.01018 -0.01108 2.09462 A5 2.00125 -0.00007 0.00000 -0.00100 -0.00202 1.99923 A6 2.13057 0.00012 0.00000 -0.01128 -0.01223 2.11834 A7 2.01199 -0.00032 0.00000 -0.00082 -0.00221 2.00978 A8 2.10860 0.00039 0.00000 -0.01320 -0.01442 2.09418 A9 2.10868 0.00067 0.00000 -0.01408 -0.01533 2.09334 A10 2.10882 0.00038 0.00000 -0.01334 -0.01454 2.09428 A11 2.10857 0.00066 0.00000 -0.01403 -0.01527 2.09330 A12 2.01169 -0.00029 0.00000 -0.00063 -0.00200 2.00970 A13 2.09493 -0.00054 0.00000 -0.00567 -0.00562 2.08930 A14 2.12016 0.00125 0.00000 -0.00844 -0.00853 2.11162 A15 2.05290 -0.00064 0.00000 0.01349 0.01352 2.06642 A16 2.12033 0.00121 0.00000 -0.00859 -0.00868 2.11165 A17 2.09473 -0.00052 0.00000 -0.00552 -0.00548 2.08925 A18 2.05286 -0.00061 0.00000 0.01353 0.01356 2.06642 D1 2.93595 -0.00111 0.00000 -0.00112 -0.00135 2.93460 D2 -0.01430 -0.00148 0.00000 0.00104 0.00082 -0.01348 D3 -0.54246 0.00197 0.00000 -0.08199 -0.08184 -0.62429 D4 2.79048 0.00160 0.00000 -0.07984 -0.07967 2.71081 D5 0.01459 0.00150 0.00000 -0.00119 -0.00097 0.01362 D6 -2.93610 0.00114 0.00000 0.00121 0.00144 -2.93466 D7 -2.78984 -0.00162 0.00000 0.07942 0.07926 -2.71058 D8 0.54265 -0.00198 0.00000 0.08182 0.08167 0.62433 D9 0.00133 -0.00002 0.00000 -0.00077 -0.00078 0.00056 D10 2.77909 0.00233 0.00000 -0.09168 -0.09117 2.68792 D11 -2.77709 -0.00237 0.00000 0.09069 0.09018 -2.68691 D12 0.00067 -0.00002 0.00000 -0.00021 -0.00022 0.00046 D13 0.00038 0.00000 0.00000 -0.00028 -0.00028 0.00010 D14 2.95504 0.00036 0.00000 -0.00433 -0.00439 2.95065 D15 -2.95473 -0.00036 0.00000 0.00401 0.00408 -2.95065 D16 -0.00007 0.00001 0.00000 -0.00003 -0.00003 -0.00010 Item Value Threshold Converged? Maximum Force 0.004694 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.058525 0.001800 NO RMS Displacement 0.022480 0.001200 NO Predicted change in Energy= 1.735393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042931 0.001983 0.020622 2 6 0 0.042851 0.002810 2.839501 3 6 0 2.014592 -0.003070 0.739403 4 1 0 2.237935 -0.929083 0.190479 5 1 0 2.220218 0.927405 0.189812 6 6 0 2.014542 -0.002218 2.120549 7 1 0 2.238348 -0.927370 2.670719 8 1 0 2.219714 0.929071 2.668973 9 1 0 0.216057 -0.087822 3.920507 10 1 0 0.216105 -0.089414 -1.060342 11 6 0 -0.462541 -1.066807 2.129471 12 1 0 -0.702908 -2.005580 2.653732 13 6 0 -0.462561 -1.067209 0.731344 14 1 0 -0.702854 -2.006312 0.207629 15 1 0 -0.076195 1.036362 2.480592 16 1 0 -0.075887 1.035798 0.378794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818880 0.000000 3 C 2.098599 2.880661 0.000000 4 H 2.390350 3.564287 1.099409 0.000000 5 H 2.371836 3.551993 1.100053 1.856573 0.000000 6 C 2.880445 2.098687 1.381146 2.152709 2.152730 7 H 3.564627 2.390383 2.152761 2.480241 3.097647 8 H 3.551287 2.371871 2.152719 3.097741 2.479162 9 H 3.904760 1.098539 3.655316 4.325370 4.354932 10 H 1.098556 3.904779 2.545799 2.521386 2.571628 11 C 2.417656 1.379726 3.033152 3.327345 3.864757 12 H 3.394092 2.150418 3.880658 3.984347 4.818503 13 C 1.379790 2.417583 2.696060 2.757588 3.386597 14 H 2.150446 3.394024 3.417642 3.131925 4.141420 15 H 2.671252 1.100553 2.912653 3.802998 3.245468 16 H 1.100536 2.671375 2.362073 3.041380 2.306417 6 7 8 9 10 6 C 0.000000 7 H 1.099401 0.000000 8 H 1.100074 1.856535 0.000000 9 H 2.545924 2.521204 2.571974 0.000000 10 H 3.655140 4.325789 4.354256 4.980850 0.000000 11 C 2.696177 2.758114 3.386603 2.150981 3.404521 12 H 3.417936 3.132701 4.141754 2.475280 4.279092 13 C 3.033173 3.328008 3.864471 3.404480 2.151002 14 H 3.880709 3.985172 4.818308 4.279073 2.475225 15 H 2.362089 3.041299 2.306122 1.850015 3.727067 16 H 2.912230 3.802977 3.244394 3.727128 1.849993 11 12 13 14 15 11 C 0.000000 12 H 1.101781 0.000000 13 C 1.398127 2.152646 0.000000 14 H 2.152649 2.446103 1.101787 0.000000 15 H 2.166995 3.110653 2.762998 3.849277 0.000000 16 H 2.763208 3.849478 2.167129 3.110759 2.101798 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 -0.373986 1.409591 0.510648 2 6 0 -0.375673 -1.409288 0.510452 3 6 0 1.443177 0.689833 -0.253539 4 1 0 1.293070 1.239191 -1.193951 5 1 0 1.991640 1.238775 0.526183 6 6 0 1.442514 -0.691313 -0.253219 7 1 0 1.292413 -1.241050 -1.193400 8 1 0 1.990118 -1.240386 0.527044 9 1 0 -0.251467 -2.490327 0.359730 10 1 0 -0.248624 2.490522 0.359991 11 6 0 -1.253502 -0.698378 -0.281802 12 1 0 -1.837206 -1.221968 -1.055795 13 6 0 -1.252718 0.699749 -0.281674 14 1 0 -1.835763 1.224135 -1.055632 15 1 0 -0.087279 -1.050928 1.510264 16 1 0 -0.085772 1.050870 1.510364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3961067 3.9026330 2.4759324 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 125.3541222193 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= 0.728D+00 DiagD=T ESCF= 100.908564 Diff= 0.966D+02 RMSDP= 0.243D+00. It= 2 PL= 0.419D-01 DiagD=T ESCF= 19.967865 Diff=-0.809D+02 RMSDP= 0.456D-01. It= 3 PL= 0.228D-01 DiagD=F ESCF= 5.985193 Diff=-0.140D+02 RMSDP= 0.414D-01. It= 4 PL= 0.604D-02 DiagD=F ESCF= -0.763312 Diff=-0.675D+01 RMSDP= 0.676D-02. It= 5 PL= 0.447D-02 DiagD=F ESCF= 3.100787 Diff= 0.386D+01 RMSDP= 0.310D-02. It= 6 PL= 0.160D-02 DiagD=F ESCF= 3.046082 Diff=-0.547D-01 RMSDP= 0.143D-02. It= 7 PL= 0.439D-03 DiagD=F ESCF= 3.036711 Diff=-0.937D-02 RMSDP= 0.399D-03. It= 8 PL= 0.155D-03 DiagD=F ESCF= 3.038497 Diff= 0.179D-02 RMSDP= 0.267D-03. It= 9 PL= 0.806D-04 DiagD=F ESCF= 3.038161 Diff=-0.336D-03 RMSDP= 0.442D-03. It= 10 PL= 0.455D-04 DiagD=F ESCF= 3.037521 Diff=-0.640D-03 RMSDP= 0.994D-04. It= 11 PL= 0.266D-04 DiagD=F ESCF= 3.037792 Diff= 0.271D-03 RMSDP= 0.589D-04. 3-point extrapolation. It= 12 PL= 0.163D-04 DiagD=F ESCF= 3.037775 Diff=-0.167D-04 RMSDP= 0.110D-03. It= 13 PL= 0.625D-04 DiagD=F ESCF= 3.037756 Diff=-0.193D-04 RMSDP= 0.689D-04. It= 14 PL= 0.224D-04 DiagD=F ESCF= 3.037791 Diff= 0.352D-04 RMSDP= 0.589D-04. It= 15 PL= 0.167D-04 DiagD=F ESCF= 3.037775 Diff=-0.162D-04 RMSDP= 0.137D-03. It= 16 PL= 0.113D-04 DiagD=F ESCF= 3.037720 Diff=-0.551D-04 RMSDP= 0.151D-04. 4-point extrapolation. It= 17 PL= 0.530D-05 DiagD=F ESCF= 3.037755 Diff= 0.353D-04 RMSDP= 0.605D-05. It= 18 PL= 0.133D-05 DiagD=F ESCF= 3.037757 Diff= 0.231D-05 RMSDP= 0.568D-05. It= 19 PL= 0.133D-05 DiagD=F ESCF= 3.037755 Diff=-0.260D-05 RMSDP= 0.297D-05. It= 20 PL= 0.789D-06 DiagD=F ESCF= 3.037755 Diff=-0.290D-07 RMSDP= 0.214D-05. 3-point extrapolation. It= 21 PL= 0.594D-06 DiagD=F ESCF= 3.037755 Diff=-0.223D-07 RMSDP= 0.502D-05. It= 22 PL= 0.238D-05 DiagD=F ESCF= 3.037755 Diff=-0.140D-07 RMSDP= 0.234D-05. It= 23 PL= 0.800D-06 DiagD=F ESCF= 3.037755 Diff= 0.275D-07 RMSDP= 0.196D-05. It= 24 PL= 0.510D-06 DiagD=F ESCF= 3.037755 Diff=-0.181D-07 RMSDP= 0.450D-05. It= 25 PL= 0.363D-06 DiagD=F ESCF= 3.037755 Diff=-0.602D-07 RMSDP= 0.512D-06. It= 26 PL= 0.173D-06 DiagD=F ESCF= 3.037755 Diff= 0.382D-07 RMSDP= 0.207D-06. It= 27 PL= 0.612D-07 DiagD=F ESCF= 3.037755 Diff=-0.222D-09 RMSDP= 0.228D-06. It= 28 PL= 0.397D-07 DiagD=F ESCF= 3.037755 Diff=-0.198D-09 RMSDP= 0.876D-07. Energy= 0.111637614680 NIter= 29. Dipole moment= 0.227411 -0.000080 0.043992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005330879 0.004398485 -0.002436737 2 6 0.005344278 0.004467753 0.002451423 3 6 -0.002978038 0.000169450 -0.007629087 4 1 0.000832710 -0.000447722 -0.000075656 5 1 0.001113823 0.000462046 -0.000083412 6 6 -0.002961366 0.000206753 0.007645930 7 1 0.000816576 -0.000456077 0.000072177 8 1 0.001121267 0.000453604 0.000075842 9 1 -0.000810403 -0.000031810 0.000862919 10 1 -0.000816067 -0.000031403 -0.000855442 11 6 -0.002114194 -0.005119955 -0.006700572 12 1 -0.000546314 0.000092739 0.000021176 13 6 -0.002083075 -0.005069815 0.006661956 14 1 -0.000551857 0.000099512 -0.000020212 15 1 -0.000844232 0.000402653 -0.000206499 16 1 -0.000853986 0.000403785 0.000216193 ------------------------------------------------------------------- Cartesian Forces: Max 0.007645930 RMS 0.002896125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007318162 RMS 0.001647466 Search for a saddle point. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.05661 0.00804 0.00898 0.01096 0.01147 Eigenvalues --- 0.01534 0.01567 0.01891 0.02152 0.02237 Eigenvalues --- 0.02532 0.02611 0.02632 0.02965 0.03426 Eigenvalues --- 0.06034 0.08614 0.09112 0.09461 0.09912 Eigenvalues --- 0.09932 0.11327 0.11351 0.12094 0.12307 Eigenvalues --- 0.12628 0.15663 0.16599 0.33806 0.34010 Eigenvalues --- 0.34421 0.34848 0.34915 0.35910 0.35967 Eigenvalues --- 0.36260 0.36625 0.36745 0.46424 0.69178 Eigenvalues --- 0.69929 0.749151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.40085 0.09806 0.08649 -0.01483 -0.10590 R6 R7 R8 R9 R10 1 -0.00851 0.40084 0.09811 0.08675 -0.01485 R11 R12 R13 R14 R15 1 -0.10587 -0.00849 -0.00823 -0.00674 -0.12042 R16 R17 R18 R19 R20 1 0.22447 0.17087 0.08571 -0.04389 -0.00822 R21 R22 R23 R24 R25 1 -0.00671 0.22436 0.17096 0.08579 -0.04344 R26 R27 R28 A1 A2 1 0.00317 0.10860 0.00318 0.05631 0.00247 A3 A4 A5 A6 A7 1 0.04883 0.05635 0.00250 0.04876 -0.00757 A8 A9 A10 A11 A12 1 0.06594 0.05913 0.06598 0.05908 -0.00765 A13 A14 A15 A16 A17 1 0.01023 0.03807 -0.04739 0.03812 0.01020 A18 D1 D2 D3 D4 1 -0.04741 -0.08951 -0.08972 0.21283 0.21262 D5 D6 D7 D8 D9 1 0.08977 0.08952 -0.21252 -0.21277 0.00024 D10 D11 D12 D13 D14 1 0.29123 -0.29100 -0.00001 0.00006 0.00635 D15 D16 1 -0.00626 0.00003 RFO step: Lambda0=5.288983367D-04 Lambda=-4.79715931D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01155294 RMS(Int)= 0.00005291 Iteration 2 RMS(Cart)= 0.00005106 RMS(Int)= 0.00001458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96578 -0.00199 0.00000 0.04226 0.04227 4.00805 R2 4.51711 -0.00037 0.00000 0.02441 0.02444 4.54154 R3 4.48212 0.00023 0.00000 0.03712 0.03713 4.51925 R4 2.07597 0.00055 0.00000 0.00025 0.00025 2.07622 R5 2.60743 0.00638 0.00000 0.00197 0.00198 2.60940 R6 2.07971 0.00037 0.00000 0.00023 0.00024 2.07995 R7 3.96594 -0.00200 0.00000 0.04220 0.04221 4.00816 R8 4.51717 -0.00037 0.00000 0.02436 0.02438 4.54155 R9 4.48219 0.00023 0.00000 0.03702 0.03702 4.51921 R10 2.07594 0.00056 0.00000 0.00028 0.00029 2.07623 R11 2.60730 0.00645 0.00000 0.00206 0.00207 2.60938 R12 2.07974 0.00036 0.00000 0.00020 0.00021 2.07996 R13 2.07758 0.00071 0.00000 0.00044 0.00043 2.07801 R14 2.07880 0.00053 0.00000 0.00021 0.00021 2.07901 R15 2.60999 0.00732 0.00000 0.00124 0.00124 2.61123 R16 4.81086 0.00028 0.00000 0.05662 0.05661 4.86747 R17 5.09482 0.00026 0.00000 0.03342 0.03342 5.12823 R18 4.46367 0.00038 0.00000 0.01246 0.01244 4.47611 R19 5.21109 0.00018 0.00000 0.02049 0.02047 5.23156 R20 2.07757 0.00071 0.00000 0.00045 0.00044 2.07801 R21 2.07884 0.00052 0.00000 0.00018 0.00017 2.07901 R22 4.81110 0.00028 0.00000 0.05651 0.05651 4.86761 R23 5.09504 0.00027 0.00000 0.03325 0.03325 5.12829 R24 4.46370 0.00038 0.00000 0.01243 0.01241 4.47612 R25 5.21208 0.00019 0.00000 0.01960 0.01958 5.23166 R26 2.08207 0.00005 0.00000 0.00021 0.00021 2.08228 R27 2.64208 -0.00310 0.00000 -0.00027 -0.00027 2.64181 R28 2.08207 0.00005 0.00000 0.00020 0.00020 2.08227 A1 2.09454 -0.00015 0.00000 0.00041 0.00040 2.09495 A2 1.99919 0.00031 0.00000 0.00331 0.00331 2.00250 A3 2.11850 -0.00054 0.00000 -0.00182 -0.00183 2.11666 A4 2.09462 -0.00016 0.00000 0.00033 0.00033 2.09495 A5 1.99923 0.00030 0.00000 0.00327 0.00327 2.00250 A6 2.11834 -0.00052 0.00000 -0.00166 -0.00167 2.11668 A7 2.00978 0.00021 0.00000 0.00197 0.00195 2.01173 A8 2.09418 -0.00063 0.00000 0.00074 0.00074 2.09493 A9 2.09334 -0.00021 0.00000 0.00116 0.00114 2.09448 A10 2.09428 -0.00064 0.00000 0.00067 0.00067 2.09495 A11 2.09330 -0.00021 0.00000 0.00121 0.00119 2.09449 A12 2.00970 0.00022 0.00000 0.00207 0.00204 2.01174 A13 2.08930 -0.00019 0.00000 -0.00111 -0.00115 2.08816 A14 2.11162 0.00059 0.00000 0.00430 0.00427 2.11589 A15 2.06642 -0.00027 0.00000 -0.00079 -0.00082 2.06560 A16 2.11165 0.00057 0.00000 0.00426 0.00423 2.11588 A17 2.08925 -0.00019 0.00000 -0.00106 -0.00109 2.08816 A18 2.06642 -0.00027 0.00000 -0.00078 -0.00081 2.06561 D1 2.93460 0.00101 0.00000 0.01282 0.01282 2.94742 D2 -0.01348 0.00032 0.00000 -0.00171 -0.00170 -0.01518 D3 -0.62429 0.00001 0.00000 0.01891 0.01889 -0.60540 D4 2.71081 -0.00068 0.00000 0.00439 0.00437 2.71518 D5 0.01362 -0.00032 0.00000 0.00162 0.00162 0.01524 D6 -2.93466 -0.00101 0.00000 -0.01275 -0.01275 -2.94741 D7 -2.71058 0.00068 0.00000 -0.00460 -0.00459 -2.71517 D8 0.62433 -0.00001 0.00000 -0.01897 -0.01896 0.60537 D9 0.00056 -0.00001 0.00000 -0.00051 -0.00051 0.00004 D10 2.68792 -0.00154 0.00000 0.00985 0.00987 2.69779 D11 -2.68691 0.00152 0.00000 -0.01067 -0.01069 -2.69760 D12 0.00046 -0.00001 0.00000 -0.00030 -0.00030 0.00015 D13 0.00010 0.00000 0.00000 -0.00007 -0.00007 0.00002 D14 2.95065 0.00069 0.00000 0.01422 0.01422 2.96488 D15 -2.95065 -0.00069 0.00000 -0.01422 -0.01422 -2.96487 D16 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 Item Value Threshold Converged? Maximum Force 0.007318 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.037333 0.001800 NO RMS Displacement 0.011556 0.001200 NO Predicted change in Energy= 2.469235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035885 -0.000762 0.015070 2 6 0 0.035816 0.000326 2.844957 3 6 0 2.029445 0.001431 0.739101 4 1 0 2.247255 -0.925581 0.189183 5 1 0 2.230969 0.932354 0.188530 6 6 0 2.029429 0.002037 2.120903 7 1 0 2.247262 -0.924469 2.671658 8 1 0 2.230799 0.933472 2.670669 9 1 0 0.196301 -0.089354 3.928158 10 1 0 0.196388 -0.091272 -1.068058 11 6 0 -0.463698 -1.069789 2.129408 12 1 0 -0.713127 -2.006696 2.653011 13 6 0 -0.463682 -1.070331 0.731425 14 1 0 -0.713080 -2.007642 0.208534 15 1 0 -0.072833 1.032818 2.479413 16 1 0 -0.072782 1.032005 0.379822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829887 0.000000 3 C 2.120969 2.899860 0.000000 4 H 2.403282 3.577835 1.099638 0.000000 5 H 2.391483 3.569871 1.100163 1.858007 0.000000 6 C 2.899786 2.121026 1.381802 2.153942 2.154107 7 H 3.577832 2.403284 2.153953 2.482476 3.100643 8 H 3.569684 2.391462 2.154112 3.100665 2.482139 9 H 3.917376 1.098691 3.679503 4.345759 4.378194 10 H 1.098690 3.917379 2.575755 2.546130 2.601220 11 C 2.421327 1.380823 3.048971 3.336845 3.877733 12 H 3.397576 2.150790 3.900939 4.000390 4.835224 13 C 1.380836 2.421327 2.713745 2.768421 3.400974 14 H 2.150801 3.397574 3.440831 3.151953 4.160698 15 H 2.674527 1.100666 2.917536 3.803063 3.250499 16 H 1.100663 2.674518 2.368654 3.041555 2.313827 6 7 8 9 10 6 C 0.000000 7 H 1.099635 0.000000 8 H 1.100165 1.858014 0.000000 9 H 2.575826 2.546105 2.601276 0.000000 10 H 3.679432 4.345777 4.378014 4.996216 0.000000 11 C 2.713773 2.768476 3.400931 2.152290 3.408371 12 H 3.440895 3.152058 4.160721 2.475734 4.282805 13 C 3.048971 3.336915 3.877644 3.408371 2.152298 14 H 3.900938 4.000484 4.835151 4.282803 2.475741 15 H 2.368658 3.041508 2.313692 1.852178 3.731034 16 H 2.917446 3.803014 3.250258 3.731024 1.852177 11 12 13 14 15 11 C 0.000000 12 H 1.101894 0.000000 13 C 1.397983 2.152091 0.000000 14 H 2.152095 2.444477 1.101892 0.000000 15 H 2.167080 3.111071 2.762510 3.848533 0.000000 16 H 2.762499 3.848524 2.167082 3.111073 2.099591 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 -0.384230 1.414998 0.510967 2 6 0 -0.384829 -1.414889 0.510925 3 6 0 1.457619 0.690636 -0.251529 4 1 0 1.303596 1.240963 -1.191008 5 1 0 2.000809 1.240728 0.531224 6 6 0 1.457371 -0.691166 -0.251487 7 1 0 1.303194 -1.241513 -1.190925 8 1 0 2.000245 -1.241412 0.531380 9 1 0 -0.271349 -2.498073 0.366162 10 1 0 -0.270322 2.498143 0.366252 11 6 0 -1.256176 -0.698744 -0.285670 12 1 0 -1.845895 -1.221856 -1.055575 13 6 0 -1.255898 0.699239 -0.285646 14 1 0 -1.845391 1.222620 -1.055540 15 1 0 -0.089240 -1.049822 1.506324 16 1 0 -0.088798 1.049769 1.506350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776108 3.8544223 2.4511910 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 124.9902435607 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= 8.817136 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.433891 Diff=-0.538D+01 RMSDP= 0.586D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.073872 Diff=-0.360D+00 RMSDP= 0.253D-02. It= 4 PL= 0.132D-02 DiagD=F ESCF= 3.026785 Diff=-0.471D-01 RMSDP= 0.412D-03. It= 5 PL= 0.533D-03 DiagD=F ESCF= 3.038449 Diff= 0.117D-01 RMSDP= 0.283D-03. It= 6 PL= 0.228D-03 DiagD=F ESCF= 3.038034 Diff=-0.415D-03 RMSDP= 0.376D-03. It= 7 PL= 0.814D-04 DiagD=F ESCF= 3.037509 Diff=-0.526D-03 RMSDP= 0.114D-03. It= 8 PL= 0.504D-04 DiagD=F ESCF= 3.037626 Diff= 0.117D-03 RMSDP= 0.866D-04. 3-point extrapolation. It= 9 PL= 0.333D-04 DiagD=F ESCF= 3.037589 Diff=-0.370D-04 RMSDP= 0.206D-03. It= 10 PL= 0.124D-03 DiagD=F ESCF= 3.037569 Diff=-0.198D-04 RMSDP= 0.102D-03. It= 11 PL= 0.385D-04 DiagD=F ESCF= 3.037608 Diff= 0.387D-04 RMSDP= 0.770D-04. It= 12 PL= 0.264D-04 DiagD=F ESCF= 3.037578 Diff=-0.293D-04 RMSDP= 0.201D-03. 3-point extrapolation. It= 13 PL= 0.423D-05 DiagD=F ESCF= 3.037460 Diff=-0.118D-03 RMSDP= 0.938D-05. It= 14 PL= 0.236D-05 DiagD=F ESCF= 3.037544 Diff= 0.837D-04 RMSDP= 0.702D-05. It= 15 PL= 0.167D-05 DiagD=F ESCF= 3.037539 Diff=-0.418D-05 RMSDP= 0.157D-04. It= 16 PL= 0.101D-05 DiagD=F ESCF= 3.037539 Diff=-0.758D-06 RMSDP= 0.149D-05. 4-point extrapolation. It= 17 PL= 0.583D-06 DiagD=F ESCF= 3.037539 Diff= 0.448D-06 RMSDP= 0.113D-05. It= 18 PL= 0.587D-06 DiagD=F ESCF= 3.037539 Diff= 0.201D-07 RMSDP= 0.720D-06. It= 19 PL= 0.224D-06 DiagD=F ESCF= 3.037539 Diff=-0.312D-07 RMSDP= 0.545D-06. It= 20 PL= 0.154D-06 DiagD=F ESCF= 3.037539 Diff=-0.147D-08 RMSDP= 0.412D-06. 3-point extrapolation. It= 21 PL= 0.128D-06 DiagD=F ESCF= 3.037539 Diff=-0.829D-09 RMSDP= 0.106D-05. It= 22 PL= 0.517D-06 DiagD=F ESCF= 3.037539 Diff=-0.387D-09 RMSDP= 0.476D-06. It= 23 PL= 0.151D-06 DiagD=F ESCF= 3.037539 Diff= 0.750D-09 RMSDP= 0.360D-06. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.037539 Diff=-0.638D-09 RMSDP= 0.921D-06. It= 25 PL= 0.460D-07 DiagD=F ESCF= 3.037539 Diff=-0.251D-08 RMSDP= 0.489D-07. Energy= 0.111629694584 NIter= 26. Dipole moment= 0.214355 -0.000037 0.049348 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448481 0.000386649 -0.000391355 2 6 -0.000444431 0.000396850 0.000395091 3 6 0.000737970 -0.000051325 -0.000180598 4 1 -0.000134694 -0.000011958 -0.000040375 5 1 -0.000098374 0.000039125 -0.000069151 6 6 0.000733970 -0.000046042 0.000183651 7 1 -0.000135453 -0.000012968 0.000040362 8 1 -0.000092972 0.000036907 0.000067620 9 1 -0.000075426 0.000001919 0.000170925 10 1 -0.000075828 0.000001588 -0.000171618 11 6 -0.000160879 -0.000378367 -0.000072719 12 1 0.000071502 -0.000047484 -0.000027242 13 6 -0.000152945 -0.000369014 0.000067787 14 1 0.000070283 -0.000047171 0.000027192 15 1 0.000102631 0.000049592 -0.000107434 16 1 0.000103125 0.000051698 0.000107864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737970 RMS 0.000237786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000499543 RMS 0.000139537 Search for a saddle point. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.06170 0.00804 0.01026 0.01096 0.01147 Eigenvalues --- 0.01534 0.01572 0.01891 0.02152 0.02196 Eigenvalues --- 0.02546 0.02611 0.02762 0.02960 0.03427 Eigenvalues --- 0.06035 0.08613 0.09114 0.09459 0.09912 Eigenvalues --- 0.09937 0.11329 0.11361 0.12097 0.12308 Eigenvalues --- 0.12634 0.15618 0.16599 0.33813 0.34012 Eigenvalues --- 0.34427 0.34852 0.34919 0.35922 0.35969 Eigenvalues --- 0.36260 0.36622 0.36749 0.46332 0.69179 Eigenvalues --- 0.69934 0.747181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.40132 0.10189 0.08611 -0.01452 -0.10376 R6 R7 R8 R9 R10 1 -0.00839 0.40125 0.10197 0.08638 -0.01453 R11 R12 R13 R14 R15 1 -0.10366 -0.00840 -0.00877 -0.00646 -0.11821 R16 R17 R18 R19 R20 1 0.22459 0.17186 0.09057 -0.04099 -0.00875 R21 R22 R23 R24 R25 1 -0.00645 0.22443 0.17190 0.09064 -0.04080 R26 R27 R28 A1 A2 1 0.00292 0.10929 0.00294 0.05573 0.00216 A3 A4 A5 A6 A7 1 0.04782 0.05574 0.00219 0.04774 -0.00999 A8 A9 A10 A11 A12 1 0.06650 0.05808 0.06650 0.05803 -0.01007 A13 A14 A15 A16 A17 1 0.01073 0.03608 -0.04595 0.03616 0.01069 A18 D1 D2 D3 D4 1 -0.04599 -0.08827 -0.08923 0.21269 0.21173 D5 D6 D7 D8 D9 1 0.08919 0.08828 -0.21171 -0.21263 0.00009 D10 D11 D12 D13 D14 1 0.29068 -0.29079 -0.00020 0.00000 0.00647 D15 D16 1 -0.00642 0.00004 RFO step: Lambda0=4.283850072D-06 Lambda=-2.94668020D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168352 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00805 0.00020 0.00000 -0.00373 -0.00373 4.00432 R2 4.54154 0.00005 0.00000 -0.00057 -0.00057 4.54098 R3 4.51925 -0.00001 0.00000 -0.00252 -0.00252 4.51673 R4 2.07622 0.00007 0.00000 0.00028 0.00028 2.07651 R5 2.60940 0.00042 0.00000 0.00170 0.00170 2.61110 R6 2.07995 0.00001 0.00000 0.00012 0.00012 2.08007 R7 4.00816 0.00019 0.00000 -0.00379 -0.00379 4.00437 R8 4.54155 0.00005 0.00000 -0.00057 -0.00056 4.54098 R9 4.51921 -0.00001 0.00000 -0.00249 -0.00248 4.51672 R10 2.07623 0.00007 0.00000 0.00028 0.00028 2.07651 R11 2.60938 0.00043 0.00000 0.00171 0.00171 2.61109 R12 2.07996 0.00001 0.00000 0.00011 0.00012 2.08007 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07802 R14 2.07901 0.00006 0.00000 0.00012 0.00012 2.07913 R15 2.61123 0.00050 0.00000 0.00182 0.00182 2.61305 R16 4.86747 0.00014 0.00000 -0.00086 -0.00086 4.86661 R17 5.12823 0.00015 0.00000 -0.00410 -0.00410 5.12413 R18 4.47611 0.00014 0.00000 0.00125 0.00125 4.47736 R19 5.23156 -0.00008 0.00000 -0.00286 -0.00287 5.22869 R20 2.07801 0.00000 0.00000 0.00001 0.00000 2.07801 R21 2.07901 0.00005 0.00000 0.00012 0.00012 2.07913 R22 4.86761 0.00014 0.00000 -0.00095 -0.00095 4.86666 R23 5.12829 0.00016 0.00000 -0.00415 -0.00415 5.12414 R24 4.47612 0.00014 0.00000 0.00126 0.00126 4.47738 R25 5.23166 -0.00008 0.00000 -0.00301 -0.00301 5.22865 R26 2.08228 0.00001 0.00000 -0.00010 -0.00010 2.08217 R27 2.64181 0.00015 0.00000 -0.00095 -0.00095 2.64086 R28 2.08227 0.00001 0.00000 -0.00010 -0.00010 2.08217 A1 2.09495 0.00005 0.00000 -0.00062 -0.00062 2.09432 A2 2.00250 0.00001 0.00000 0.00011 0.00011 2.00261 A3 2.11666 0.00002 0.00000 -0.00054 -0.00054 2.11612 A4 2.09495 0.00005 0.00000 -0.00063 -0.00063 2.09432 A5 2.00250 0.00001 0.00000 0.00011 0.00011 2.00261 A6 2.11668 0.00002 0.00000 -0.00055 -0.00055 2.11613 A7 2.01173 -0.00006 0.00000 -0.00007 -0.00007 2.01166 A8 2.09493 0.00009 0.00000 -0.00030 -0.00030 2.09462 A9 2.09448 0.00005 0.00000 -0.00032 -0.00032 2.09417 A10 2.09495 0.00009 0.00000 -0.00032 -0.00032 2.09463 A11 2.09449 0.00004 0.00000 -0.00031 -0.00032 2.09417 A12 2.01174 -0.00006 0.00000 -0.00007 -0.00007 2.01167 A13 2.08816 0.00003 0.00000 -0.00002 -0.00002 2.08814 A14 2.11589 -0.00002 0.00000 -0.00075 -0.00075 2.11515 A15 2.06560 -0.00001 0.00000 0.00072 0.00072 2.06632 A16 2.11588 -0.00002 0.00000 -0.00073 -0.00074 2.11514 A17 2.08816 0.00003 0.00000 -0.00002 -0.00002 2.08814 A18 2.06561 -0.00001 0.00000 0.00071 0.00072 2.06632 D1 2.94742 0.00001 0.00000 0.00229 0.00229 2.94971 D2 -0.01518 -0.00002 0.00000 0.00246 0.00246 -0.01273 D3 -0.60540 0.00025 0.00000 -0.00068 -0.00068 -0.60609 D4 2.71518 0.00022 0.00000 -0.00052 -0.00052 2.71466 D5 0.01524 0.00002 0.00000 -0.00249 -0.00249 0.01274 D6 -2.94741 -0.00001 0.00000 -0.00229 -0.00229 -2.94970 D7 -2.71517 -0.00022 0.00000 0.00049 0.00049 -2.71467 D8 0.60537 -0.00025 0.00000 0.00069 0.00069 0.60607 D9 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D10 2.69779 0.00018 0.00000 -0.00191 -0.00191 2.69588 D11 -2.69760 -0.00019 0.00000 0.00172 0.00172 -2.69588 D12 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D13 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D14 2.96488 0.00004 0.00000 -0.00025 -0.00025 2.96463 D15 -2.96487 -0.00004 0.00000 0.00025 0.00025 -2.96462 D16 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.004262 0.001800 NO RMS Displacement 0.001684 0.001200 NO Predicted change in Energy= 6.688208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036505 0.000392 0.015716 2 6 0 0.036448 0.001525 2.844284 3 6 0 2.028371 0.000423 0.738635 4 1 0 2.246698 -0.926619 0.188969 5 1 0 2.231125 0.931336 0.188369 6 6 0 2.028355 0.000974 2.121400 7 1 0 2.246645 -0.925631 2.671811 8 1 0 2.231068 0.932327 2.670933 9 1 0 0.195111 -0.087216 3.927983 10 1 0 0.195195 -0.089215 -1.067907 11 6 0 -0.462648 -1.070238 2.129161 12 1 0 -0.710872 -2.007018 2.653450 13 6 0 -0.462626 -1.070799 0.731680 14 1 0 -0.710832 -2.007998 0.208134 15 1 0 -0.074113 1.033572 2.477873 16 1 0 -0.074081 1.032731 0.381296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828569 0.000000 3 C 2.118996 2.898538 0.000000 4 H 2.402981 3.577340 1.099639 0.000000 5 H 2.390151 3.568619 1.100228 1.858021 0.000000 6 C 2.898512 2.119022 1.382766 2.154622 2.154832 7 H 3.577301 2.402986 2.154621 2.482843 3.100977 8 H 3.568584 2.390147 2.154834 3.100979 2.482565 9 H 3.916460 1.098841 3.679737 4.346703 4.378072 10 H 1.098841 3.916462 2.575299 2.547479 2.600916 11 C 2.421168 1.381729 3.047139 3.335496 3.876776 12 H 3.397926 2.151546 3.898690 3.998518 4.833828 13 C 1.381733 2.421168 2.711574 2.766905 3.400004 14 H 2.151550 3.397926 3.437793 3.149085 4.158749 15 H 2.672436 1.100727 2.917668 3.803629 3.250601 16 H 1.100728 2.672435 2.369316 3.043363 2.315486 6 7 8 9 10 6 C 0.000000 7 H 1.099637 0.000000 8 H 1.100226 1.858024 0.000000 9 H 2.575325 2.547489 2.600916 0.000000 10 H 3.679714 4.346670 4.378043 4.995890 0.000000 11 C 2.711577 2.766885 3.399984 2.152844 3.408286 12 H 3.437800 3.149070 4.158734 2.476061 4.283389 13 C 3.047131 3.335466 3.876752 3.408285 2.152847 14 H 3.898680 3.998487 4.833805 4.283388 2.476064 15 H 2.369325 3.043355 2.315466 1.852421 3.729040 16 H 2.917656 3.803605 3.250574 3.729038 1.852421 11 12 13 14 15 11 C 0.000000 12 H 1.101839 0.000000 13 C 1.397481 2.152053 0.000000 14 H 2.152054 2.445316 1.101839 0.000000 15 H 2.167619 3.111507 2.761976 3.848152 0.000000 16 H 2.761972 3.848149 2.167619 3.111506 2.096577 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 -0.383482 1.414312 0.511894 2 6 0 -0.383744 -1.414257 0.511892 3 6 0 1.456080 0.691264 -0.251883 4 1 0 1.302496 1.241320 -1.191593 5 1 0 2.000313 1.241110 0.530409 6 6 0 1.455961 -0.691502 -0.251891 7 1 0 1.302261 -1.241523 -1.191601 8 1 0 2.000076 -1.241455 0.530406 9 1 0 -0.271464 -2.497927 0.368699 10 1 0 -0.271016 2.497964 0.368712 11 6 0 -1.255387 -0.698633 -0.286416 12 1 0 -1.843859 -1.222496 -1.056688 13 6 0 -1.255263 0.698848 -0.286414 14 1 0 -1.843643 1.222820 -1.056682 15 1 0 -0.090167 -1.048290 1.507623 16 1 0 -0.089983 1.048287 1.507628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770512 3.8582008 2.4538744 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 125.0035294696 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= 8.789352 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427347 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070680 Diff=-0.357D+00 RMSDP= 0.242D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025873 Diff=-0.448D-01 RMSDP= 0.230D-03. It= 5 PL= 0.548D-03 DiagD=F ESCF= 3.037665 Diff= 0.118D-01 RMSDP= 0.115D-03. It= 6 PL= 0.239D-03 DiagD=F ESCF= 3.037581 Diff=-0.836D-04 RMSDP= 0.122D-03. It= 7 PL= 0.550D-04 DiagD=F ESCF= 3.037519 Diff=-0.622D-04 RMSDP= 0.314D-04. It= 8 PL= 0.299D-04 DiagD=F ESCF= 3.037538 Diff= 0.185D-04 RMSDP= 0.237D-04. 3-point extrapolation. It= 9 PL= 0.173D-04 DiagD=F ESCF= 3.037535 Diff=-0.277D-05 RMSDP= 0.428D-04. It= 10 PL= 0.552D-04 DiagD=F ESCF= 3.037532 Diff=-0.326D-05 RMSDP= 0.309D-04. It= 11 PL= 0.219D-04 DiagD=F ESCF= 3.037537 Diff= 0.580D-05 RMSDP= 0.232D-04. It= 12 PL= 0.134D-04 DiagD=F ESCF= 3.037535 Diff=-0.266D-05 RMSDP= 0.458D-04. 3-point extrapolation. It= 13 PL= 0.209D-05 DiagD=F ESCF= 3.037528 Diff=-0.672D-05 RMSDP= 0.638D-05. It= 14 PL= 0.167D-05 DiagD=F ESCF= 3.037532 Diff= 0.397D-05 RMSDP= 0.461D-05. It= 15 PL= 0.108D-05 DiagD=F ESCF= 3.037531 Diff=-0.675D-06 RMSDP= 0.940D-05. It= 16 PL= 0.563D-06 DiagD=F ESCF= 3.037531 Diff=-0.281D-06 RMSDP= 0.121D-05. 4-point extrapolation. It= 17 PL= 0.386D-06 DiagD=F ESCF= 3.037531 Diff= 0.149D-06 RMSDP= 0.919D-06. It= 18 PL= 0.361D-06 DiagD=F ESCF= 3.037531 Diff= 0.100D-07 RMSDP= 0.634D-06. It= 19 PL= 0.192D-06 DiagD=F ESCF= 3.037531 Diff=-0.172D-07 RMSDP= 0.480D-06. It= 20 PL= 0.141D-06 DiagD=F ESCF= 3.037531 Diff=-0.114D-08 RMSDP= 0.364D-06. 3-point extrapolation. It= 21 PL= 0.103D-06 DiagD=F ESCF= 3.037531 Diff=-0.642D-09 RMSDP= 0.111D-05. It= 22 PL= 0.464D-06 DiagD=F ESCF= 3.037531 Diff=-0.211D-09 RMSDP= 0.408D-06. It= 23 PL= 0.117D-06 DiagD=F ESCF= 3.037531 Diff= 0.422D-09 RMSDP= 0.308D-06. It= 24 PL= 0.953D-07 DiagD=F ESCF= 3.037531 Diff=-0.455D-09 RMSDP= 0.720D-06. It= 25 PL= 0.299D-07 DiagD=F ESCF= 3.037531 Diff=-0.159D-08 RMSDP= 0.589D-07. Energy= 0.111629403848 NIter= 26. Dipole moment= 0.214839 -0.000018 0.049689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149723 0.000138083 -0.000097700 2 6 0.000151758 0.000139948 0.000098871 3 6 -0.000033127 0.000029942 -0.000282516 4 1 -0.000046916 -0.000009219 0.000005484 5 1 0.000014206 0.000010188 0.000000671 6 6 -0.000035757 0.000030161 0.000282132 7 1 -0.000046032 -0.000009489 -0.000004876 8 1 0.000015586 0.000010479 -0.000000457 9 1 -0.000039965 0.000009341 0.000049739 10 1 -0.000039832 0.000009112 -0.000049804 11 6 -0.000095789 -0.000181296 -0.000185920 12 1 0.000017031 -0.000013808 -0.000008521 13 6 -0.000093653 -0.000178504 0.000184507 14 1 0.000016971 -0.000013810 0.000008507 15 1 0.000032755 0.000014457 -0.000036774 16 1 0.000033042 0.000014415 0.000036657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282516 RMS 0.000095547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268726 RMS 0.000058949 Search for a saddle point. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.06988 0.00804 0.00950 0.01096 0.01147 Eigenvalues --- 0.01534 0.01854 0.01891 0.02137 0.02155 Eigenvalues --- 0.02533 0.02611 0.02802 0.02947 0.03426 Eigenvalues --- 0.06035 0.08606 0.09113 0.09455 0.09909 Eigenvalues --- 0.09936 0.11329 0.11361 0.12097 0.12308 Eigenvalues --- 0.12615 0.15340 0.16599 0.33811 0.34013 Eigenvalues --- 0.34426 0.34836 0.34909 0.35920 0.35956 Eigenvalues --- 0.36260 0.36548 0.36749 0.45465 0.69143 Eigenvalues --- 0.69934 0.737851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.40567 0.11484 0.07480 -0.01847 -0.12698 R6 R7 R8 R9 R10 1 -0.01197 0.40606 0.11485 0.07475 -0.01848 R11 R12 R13 R14 R15 1 -0.12715 -0.01199 -0.00967 -0.00555 -0.14350 R16 R17 R18 R19 R20 1 0.20649 0.16454 0.10055 -0.01598 -0.00973 R21 R22 R23 R24 R25 1 -0.00561 0.20669 0.16468 0.10065 -0.01580 R26 R27 R28 A1 A2 1 0.00362 0.12195 0.00361 0.05663 -0.00192 A3 A4 A5 A6 A7 1 0.05413 0.05664 -0.00192 0.05422 -0.01742 A8 A9 A10 A11 A12 1 0.07296 0.05811 0.07295 0.05813 -0.01732 A13 A14 A15 A16 A17 1 0.00891 0.04194 -0.05029 0.04188 0.00890 A18 D1 D2 D3 D4 1 -0.05023 -0.11195 -0.11034 0.19426 0.19586 D5 D6 D7 D8 D9 1 0.11063 0.11214 -0.19588 -0.19437 0.00008 D10 D11 D12 D13 D14 1 0.28562 -0.28509 0.00044 0.00011 0.00429 D15 D16 1 -0.00416 0.00002 RFO step: Lambda0=2.975694037D-07 Lambda=-1.03905699D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083852 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00432 -0.00005 0.00000 0.00062 0.00062 4.00494 R2 4.54098 -0.00003 0.00000 -0.00144 -0.00144 4.53954 R3 4.51673 0.00001 0.00000 0.00144 0.00144 4.51818 R4 2.07651 0.00004 0.00000 0.00004 0.00004 2.07655 R5 2.61110 0.00023 0.00000 0.00014 0.00014 2.61124 R6 2.08007 0.00003 0.00000 0.00005 0.00005 2.08013 R7 4.00437 -0.00005 0.00000 0.00057 0.00057 4.00494 R8 4.54098 -0.00003 0.00000 -0.00145 -0.00145 4.53953 R9 4.51672 0.00001 0.00000 0.00143 0.00143 4.51815 R10 2.07651 0.00004 0.00000 0.00004 0.00004 2.07654 R11 2.61109 0.00023 0.00000 0.00015 0.00015 2.61124 R12 2.08007 0.00003 0.00000 0.00005 0.00005 2.08013 R13 2.07802 0.00002 0.00000 -0.00002 -0.00002 2.07799 R14 2.07913 0.00001 0.00000 -0.00005 -0.00005 2.07908 R15 2.61305 0.00027 0.00000 0.00017 0.00017 2.61322 R16 4.86661 0.00001 0.00000 0.00204 0.00204 4.86865 R17 5.12413 0.00004 0.00000 -0.00015 -0.00015 5.12398 R18 4.47736 -0.00001 0.00000 -0.00063 -0.00063 4.47672 R19 5.22869 -0.00003 0.00000 -0.00288 -0.00288 5.22582 R20 2.07801 0.00002 0.00000 -0.00002 -0.00002 2.07799 R21 2.07913 0.00001 0.00000 -0.00005 -0.00005 2.07908 R22 4.86666 0.00001 0.00000 0.00200 0.00200 4.86866 R23 5.12414 0.00004 0.00000 -0.00020 -0.00020 5.12394 R24 4.47738 -0.00001 0.00000 -0.00064 -0.00064 4.47674 R25 5.22865 -0.00003 0.00000 -0.00298 -0.00298 5.22567 R26 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R27 2.64086 -0.00007 0.00000 0.00003 0.00003 2.64089 R28 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 A1 2.09432 0.00001 0.00000 0.00008 0.00008 2.09441 A2 2.00261 0.00001 0.00000 0.00000 0.00000 2.00261 A3 2.11612 -0.00001 0.00000 -0.00002 -0.00002 2.11611 A4 2.09432 0.00001 0.00000 0.00008 0.00008 2.09441 A5 2.00261 0.00001 0.00000 0.00000 0.00000 2.00261 A6 2.11613 -0.00001 0.00000 -0.00002 -0.00002 2.11611 A7 2.01166 0.00001 0.00000 0.00024 0.00024 2.01189 A8 2.09462 -0.00002 0.00000 -0.00005 -0.00005 2.09458 A9 2.09417 0.00000 0.00000 0.00010 0.00010 2.09427 A10 2.09463 -0.00002 0.00000 -0.00005 -0.00005 2.09457 A11 2.09417 0.00000 0.00000 0.00010 0.00010 2.09428 A12 2.01167 0.00001 0.00000 0.00023 0.00023 2.01190 A13 2.08814 0.00001 0.00000 0.00002 0.00002 2.08817 A14 2.11515 0.00000 0.00000 -0.00003 -0.00003 2.11511 A15 2.06632 0.00000 0.00000 0.00000 0.00000 2.06632 A16 2.11514 0.00000 0.00000 -0.00003 -0.00003 2.11511 A17 2.08814 0.00001 0.00000 0.00002 0.00002 2.08817 A18 2.06632 0.00000 0.00000 0.00000 0.00000 2.06632 D1 2.94971 0.00005 0.00000 0.00124 0.00124 2.95095 D2 -0.01273 0.00003 0.00000 0.00128 0.00128 -0.01144 D3 -0.60609 0.00004 0.00000 0.00142 0.00142 -0.60466 D4 2.71466 0.00003 0.00000 0.00147 0.00147 2.71613 D5 0.01274 -0.00003 0.00000 -0.00130 -0.00130 0.01144 D6 -2.94970 -0.00005 0.00000 -0.00125 -0.00125 -2.95095 D7 -2.71467 -0.00003 0.00000 -0.00147 -0.00147 -2.71615 D8 0.60607 -0.00004 0.00000 -0.00142 -0.00142 0.60465 D9 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D10 2.69588 -0.00002 0.00000 0.00074 0.00074 2.69662 D11 -2.69588 0.00002 0.00000 -0.00084 -0.00084 -2.69672 D12 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 2.96463 0.00002 0.00000 -0.00005 -0.00005 2.96458 D15 -2.96462 -0.00002 0.00000 0.00004 0.00004 -2.96458 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002297 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-3.707429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036299 0.000524 0.015697 2 6 0 0.036253 0.001683 2.844290 3 6 0 2.028522 0.000534 0.738593 4 1 0 2.245526 -0.926821 0.188954 5 1 0 2.231848 0.931255 0.188268 6 6 0 2.028498 0.001050 2.121450 7 1 0 2.245429 -0.925909 2.671784 8 1 0 2.231841 0.932171 2.671091 9 1 0 0.193906 -0.086456 3.928205 10 1 0 0.193990 -0.088503 -1.068140 11 6 0 -0.462264 -1.070456 2.129174 12 1 0 -0.709901 -2.007382 2.653468 13 6 0 -0.462241 -1.071030 0.731675 14 1 0 -0.709861 -2.008384 0.208141 15 1 0 -0.073759 1.033563 2.477162 16 1 0 -0.073742 1.032705 0.381972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828593 0.000000 3 C 2.119323 2.898810 0.000000 4 H 2.402222 3.576845 1.099628 0.000000 5 H 2.390915 3.569201 1.100200 1.858127 0.000000 6 C 2.898801 2.119325 1.382857 2.154666 2.154953 7 H 3.576777 2.402217 2.154663 2.482830 3.101144 8 H 3.569241 2.390902 2.154956 3.101136 2.482823 9 H 3.916647 1.098860 3.680626 4.347108 4.379049 10 H 1.098860 3.916647 2.576377 2.547913 2.602179 11 C 2.421229 1.381807 3.047089 3.334248 3.877139 12 H 3.397990 2.151627 3.898389 3.996998 4.833910 13 C 1.381808 2.421229 2.711494 2.765383 3.400375 14 H 2.151628 3.397990 3.437423 3.147135 4.158789 15 H 2.671721 1.100756 2.917081 3.802379 3.250435 16 H 1.100756 2.671726 2.368981 3.042368 2.315936 6 7 8 9 10 6 C 0.000000 7 H 1.099627 0.000000 8 H 1.100200 1.858129 0.000000 9 H 2.576382 2.547945 2.602136 0.000000 10 H 3.680614 4.347031 4.379093 4.996345 0.000000 11 C 2.711472 2.765307 3.400351 2.152981 3.408477 12 H 3.437393 3.147046 4.158740 2.476243 4.283629 13 C 3.047066 3.334151 3.877141 3.408478 2.152982 14 H 3.898357 3.996878 4.833901 4.283629 2.476244 15 H 2.368987 3.042375 2.315962 1.852461 3.728255 16 H 2.917106 3.802363 3.250521 3.728260 1.852461 11 12 13 14 15 11 C 0.000000 12 H 1.101834 0.000000 13 C 1.397500 2.152064 0.000000 14 H 2.152065 2.445327 1.101833 0.000000 15 H 2.167701 3.111769 2.761694 3.847925 0.000000 16 H 2.761694 3.847924 2.167700 3.111767 2.095190 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 -0.383671 1.414319 0.512167 2 6 0 -0.383825 -1.414275 0.512184 3 6 0 1.456142 0.691351 -0.251992 4 1 0 1.301084 1.241376 -1.191466 5 1 0 2.000909 1.241273 0.529836 6 6 0 1.456046 -0.691506 -0.252029 7 1 0 1.300857 -1.241454 -1.191525 8 1 0 2.000765 -1.241550 0.529745 9 1 0 -0.272229 -2.498157 0.369922 10 1 0 -0.271957 2.498188 0.369889 11 6 0 -1.255196 -0.698685 -0.286587 12 1 0 -1.843261 -1.222572 -1.057145 13 6 0 -1.255121 0.698814 -0.286597 14 1 0 -1.843129 1.222755 -1.057161 15 1 0 -0.089694 -1.047580 1.507516 16 1 0 -0.089595 1.047610 1.507510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764953 3.8580767 2.4539354 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 125.0017389377 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= 8.788862 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427608 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070905 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025951 Diff=-0.450D-01 RMSDP= 0.250D-03. It= 5 PL= 0.543D-03 DiagD=F ESCF= 3.037720 Diff= 0.118D-01 RMSDP= 0.138D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037608 Diff=-0.112D-03 RMSDP= 0.160D-03. It= 7 PL= 0.596D-04 DiagD=F ESCF= 3.037506 Diff=-0.102D-03 RMSDP= 0.453D-04. It= 8 PL= 0.335D-04 DiagD=F ESCF= 3.037532 Diff= 0.266D-04 RMSDP= 0.342D-04. 3-point extrapolation. It= 9 PL= 0.201D-04 DiagD=F ESCF= 3.037527 Diff=-0.579D-05 RMSDP= 0.662D-04. It= 10 PL= 0.658D-04 DiagD=F ESCF= 3.037521 Diff=-0.550D-05 RMSDP= 0.432D-04. It= 11 PL= 0.246D-04 DiagD=F ESCF= 3.037531 Diff= 0.100D-04 RMSDP= 0.326D-04. It= 12 PL= 0.155D-04 DiagD=F ESCF= 3.037526 Diff=-0.525D-05 RMSDP= 0.696D-04. 3-point extrapolation. It= 13 PL= 0.272D-05 DiagD=F ESCF= 3.037511 Diff=-0.151D-04 RMSDP= 0.770D-05. It= 14 PL= 0.196D-05 DiagD=F ESCF= 3.037520 Diff= 0.955D-05 RMSDP= 0.564D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037519 Diff=-0.123D-05 RMSDP= 0.121D-04. It= 16 PL= 0.697D-06 DiagD=F ESCF= 3.037519 Diff=-0.460D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.457D-06 DiagD=F ESCF= 3.037519 Diff= 0.260D-06 RMSDP= 0.100D-05. It= 18 PL= 0.426D-06 DiagD=F ESCF= 3.037519 Diff= 0.157D-07 RMSDP= 0.689D-06. It= 19 PL= 0.209D-06 DiagD=F ESCF= 3.037519 Diff=-0.241D-07 RMSDP= 0.522D-06. It= 20 PL= 0.156D-06 DiagD=F ESCF= 3.037519 Diff=-0.135D-08 RMSDP= 0.395D-06. 3-point extrapolation. It= 21 PL= 0.114D-06 DiagD=F ESCF= 3.037519 Diff=-0.769D-09 RMSDP= 0.111D-05. It= 22 PL= 0.482D-06 DiagD=F ESCF= 3.037519 Diff=-0.303D-09 RMSDP= 0.449D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037519 Diff= 0.588D-09 RMSDP= 0.339D-06. It= 24 PL= 0.973D-07 DiagD=F ESCF= 3.037519 Diff=-0.565D-09 RMSDP= 0.818D-06. It= 25 PL= 0.435D-07 DiagD=F ESCF= 3.037519 Diff=-0.202D-08 RMSDP= 0.588D-07. Energy= 0.111628950279 NIter= 26. Dipole moment= 0.214575 -0.000017 0.049774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023534 0.000040536 -0.000024473 2 6 -0.000023039 0.000040948 0.000024272 3 6 0.000034987 -0.000002235 -0.000038689 4 1 -0.000008180 -0.000002092 0.000000929 5 1 -0.000009051 0.000006870 -0.000002127 6 6 0.000035055 -0.000002914 0.000038832 7 1 -0.000006261 -0.000001899 -0.000000602 8 1 -0.000009543 0.000007199 0.000002144 9 1 -0.000001637 -0.000001095 0.000012638 10 1 -0.000001593 -0.000001088 -0.000012436 11 6 -0.000018392 -0.000035494 -0.000029764 12 1 0.000004939 -0.000005010 -0.000003809 13 6 -0.000017453 -0.000034607 0.000029276 14 1 0.000005130 -0.000005061 0.000003803 15 1 0.000019175 -0.000001974 -0.000009052 16 1 0.000019397 -0.000002084 0.000009058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040948 RMS 0.000019188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046123 RMS 0.000011502 Search for a saddle point. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.06760 0.00804 0.00977 0.01096 0.01147 Eigenvalues --- 0.01534 0.01756 0.01891 0.02150 0.02172 Eigenvalues --- 0.02551 0.02611 0.02812 0.03012 0.03426 Eigenvalues --- 0.06035 0.08589 0.09114 0.09441 0.09904 Eigenvalues --- 0.09937 0.11328 0.11362 0.12097 0.12308 Eigenvalues --- 0.12620 0.15242 0.16599 0.33812 0.34012 Eigenvalues --- 0.34426 0.34829 0.34909 0.35920 0.35950 Eigenvalues --- 0.36260 0.36529 0.36750 0.45346 0.69141 Eigenvalues --- 0.69934 0.737111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.40443 0.10297 0.08664 -0.01707 -0.11805 R6 R7 R8 R9 R10 1 -0.01051 0.40477 0.10301 0.08655 -0.01707 R11 R12 R13 R14 R15 1 -0.11813 -0.01051 -0.00920 -0.00610 -0.13353 R16 R17 R18 R19 R20 1 0.20697 0.17761 0.08717 -0.02121 -0.00924 R21 R22 R23 R24 R25 1 -0.00611 0.20733 0.17785 0.08718 -0.02049 R26 R27 R28 A1 A2 1 0.00351 0.11658 0.00351 0.05753 -0.00018 A3 A4 A5 A6 A7 1 0.05214 0.05755 -0.00018 0.05216 -0.01354 A8 A9 A10 A11 A12 1 0.06979 0.05786 0.06986 0.05784 -0.01351 A13 A14 A15 A16 A17 1 0.00989 0.04009 -0.04937 0.04006 0.00986 A18 D1 D2 D3 D4 1 -0.04934 -0.10837 -0.10711 0.20023 0.20149 D5 D6 D7 D8 D9 1 0.10736 0.10844 -0.20138 -0.20029 0.00036 D10 D11 D12 D13 D14 1 0.28847 -0.28752 0.00059 0.00011 0.00464 D15 D16 1 -0.00460 -0.00007 RFO step: Lambda0=4.989520110D-09 Lambda=-3.75740997D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014410 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00494 0.00001 0.00000 -0.00019 -0.00019 4.00475 R2 4.53954 0.00000 0.00000 -0.00003 -0.00003 4.53951 R3 4.51818 0.00000 0.00000 -0.00024 -0.00024 4.51794 R4 2.07655 0.00001 0.00000 0.00003 0.00003 2.07657 R5 2.61124 0.00004 0.00000 0.00012 0.00012 2.61136 R6 2.08013 0.00000 0.00000 0.00000 0.00000 2.08012 R7 4.00494 0.00001 0.00000 -0.00020 -0.00020 4.00474 R8 4.53953 0.00000 0.00000 -0.00002 -0.00002 4.53952 R9 4.51815 0.00000 0.00000 -0.00021 -0.00021 4.51794 R10 2.07654 0.00001 0.00000 0.00003 0.00003 2.07657 R11 2.61124 0.00004 0.00000 0.00012 0.00012 2.61136 R12 2.08013 0.00000 0.00000 0.00000 0.00000 2.08012 R13 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07798 R14 2.07908 0.00001 0.00000 0.00001 0.00001 2.07909 R15 2.61322 0.00005 0.00000 0.00014 0.00014 2.61336 R16 4.86865 0.00000 0.00000 0.00010 0.00010 4.86875 R17 5.12398 0.00001 0.00000 -0.00020 -0.00020 5.12378 R18 4.47672 0.00000 0.00000 -0.00036 -0.00036 4.47637 R19 5.22582 0.00000 0.00000 -0.00021 -0.00021 5.22560 R20 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07798 R21 2.07908 0.00001 0.00000 0.00001 0.00001 2.07909 R22 4.86866 0.00000 0.00000 0.00008 0.00008 4.86874 R23 5.12394 0.00001 0.00000 -0.00017 -0.00017 5.12377 R24 4.47674 0.00000 0.00000 -0.00037 -0.00037 4.47636 R25 5.22567 0.00000 0.00000 -0.00011 -0.00011 5.22557 R26 2.08216 0.00000 0.00000 -0.00001 -0.00001 2.08216 R27 2.64089 -0.00001 0.00000 -0.00008 -0.00008 2.64081 R28 2.08216 0.00000 0.00000 -0.00001 -0.00001 2.08216 A1 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09437 A2 2.00261 0.00000 0.00000 0.00003 0.00003 2.00264 A3 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A4 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09437 A5 2.00261 0.00000 0.00000 0.00003 0.00003 2.00264 A6 2.11611 0.00000 0.00000 0.00000 0.00000 2.11611 A7 2.01189 0.00000 0.00000 0.00008 0.00008 2.01197 A8 2.09458 0.00000 0.00000 -0.00004 -0.00004 2.09454 A9 2.09427 0.00000 0.00000 -0.00004 -0.00004 2.09423 A10 2.09457 0.00000 0.00000 -0.00004 -0.00004 2.09454 A11 2.09428 0.00000 0.00000 -0.00005 -0.00005 2.09423 A12 2.01190 0.00000 0.00000 0.00007 0.00007 2.01197 A13 2.08817 0.00000 0.00000 0.00002 0.00002 2.08818 A14 2.11511 0.00000 0.00000 -0.00005 -0.00005 2.11506 A15 2.06632 0.00000 0.00000 0.00003 0.00003 2.06635 A16 2.11511 0.00000 0.00000 -0.00005 -0.00005 2.11506 A17 2.08817 0.00000 0.00000 0.00002 0.00002 2.08818 A18 2.06632 0.00000 0.00000 0.00003 0.00003 2.06635 D1 2.95095 0.00000 0.00000 0.00024 0.00024 2.95120 D2 -0.01144 0.00000 0.00000 0.00026 0.00026 -0.01118 D3 -0.60466 0.00002 0.00000 0.00025 0.00025 -0.60441 D4 2.71613 0.00002 0.00000 0.00027 0.00027 2.71640 D5 0.01144 0.00000 0.00000 -0.00027 -0.00027 0.01118 D6 -2.95095 0.00000 0.00000 -0.00024 -0.00024 -2.95120 D7 -2.71615 -0.00002 0.00000 -0.00026 -0.00026 -2.71641 D8 0.60465 -0.00002 0.00000 -0.00024 -0.00024 0.60441 D9 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 D10 2.69662 0.00001 0.00000 0.00003 0.00003 2.69665 D11 -2.69672 -0.00001 0.00000 0.00003 0.00003 -2.69669 D12 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D13 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D14 2.96458 0.00000 0.00000 -0.00002 -0.00002 2.96455 D15 -2.96458 0.00000 0.00000 0.00002 0.00002 -2.96456 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.629229D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1193 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4022 -DE/DX = 0.0 ! ! R3 R(1,5) 2.3909 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0989 -DE/DX = 0.0 ! ! R5 R(1,13) 1.3818 -DE/DX = 0.0 ! ! R6 R(1,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,6) 2.1193 -DE/DX = 0.0 ! ! R8 R(2,7) 2.4022 -DE/DX = 0.0 ! ! R9 R(2,8) 2.3909 -DE/DX = 0.0 ! ! R10 R(2,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(2,11) 1.3818 -DE/DX = 0.0 ! ! R12 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0996 -DE/DX = 0.0 ! ! R14 R(3,5) 1.1002 -DE/DX = 0.0 ! ! R15 R(3,6) 1.3829 -DE/DX = 0.0 ! ! R16 R(3,10) 2.5764 -DE/DX = 0.0 ! ! R17 R(3,13) 2.7115 -DE/DX = 0.0 ! ! R18 R(3,16) 2.369 -DE/DX = 0.0 ! ! R19 R(4,13) 2.7654 -DE/DX = 0.0 ! ! R20 R(6,7) 1.0996 -DE/DX = 0.0 ! ! R21 R(6,8) 1.1002 -DE/DX = 0.0 ! ! R22 R(6,9) 2.5764 -DE/DX = 0.0 ! ! R23 R(6,11) 2.7115 -DE/DX = 0.0 ! ! R24 R(6,15) 2.369 -DE/DX = 0.0 ! ! R25 R(7,11) 2.7653 -DE/DX = 0.0 ! ! R26 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3975 -DE/DX = 0.0 ! ! R28 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(10,1,13) 120.0006 -DE/DX = 0.0 ! ! A2 A(10,1,16) 114.7409 -DE/DX = 0.0 ! ! A3 A(13,1,16) 121.2439 -DE/DX = 0.0 ! ! A4 A(9,2,11) 120.0006 -DE/DX = 0.0 ! ! A5 A(9,2,15) 114.741 -DE/DX = 0.0 ! ! A6 A(11,2,15) 121.2441 -DE/DX = 0.0 ! ! A7 A(4,3,5) 115.273 -DE/DX = 0.0 ! ! A8 A(4,3,6) 120.0105 -DE/DX = 0.0 ! ! A9 A(5,3,6) 119.9928 -DE/DX = 0.0 ! ! A10 A(3,6,7) 120.0103 -DE/DX = 0.0 ! ! A11 A(3,6,8) 119.9931 -DE/DX = 0.0 ! ! A12 A(7,6,8) 115.2733 -DE/DX = 0.0 ! ! A13 A(2,11,12) 119.6432 -DE/DX = 0.0 ! ! A14 A(2,11,13) 121.1871 -DE/DX = 0.0 ! ! A15 A(12,11,13) 118.3914 -DE/DX = 0.0 ! ! A16 A(1,13,11) 121.187 -DE/DX = 0.0 ! ! A17 A(1,13,14) 119.6432 -DE/DX = 0.0 ! ! A18 A(11,13,14) 118.3915 -DE/DX = 0.0 ! ! D1 D(10,1,13,11) 169.0771 -DE/DX = 0.0 ! ! D2 D(10,1,13,14) -0.6557 -DE/DX = 0.0 ! ! D3 D(16,1,13,11) -34.6446 -DE/DX = 0.0 ! ! D4 D(16,1,13,14) 155.6226 -DE/DX = 0.0 ! ! D5 D(9,2,11,12) 0.6556 -DE/DX = 0.0 ! ! D6 D(9,2,11,13) -169.0771 -DE/DX = 0.0 ! ! D7 D(15,2,11,12) -155.6237 -DE/DX = 0.0 ! ! D8 D(15,2,11,13) 34.6436 -DE/DX = 0.0 ! ! D9 D(4,3,6,7) -0.0033 -DE/DX = 0.0 ! ! D10 D(4,3,6,8) 154.505 -DE/DX = 0.0 ! ! D11 D(5,3,6,7) -154.5106 -DE/DX = 0.0 ! ! D12 D(5,3,6,8) -0.0023 -DE/DX = 0.0 ! ! D13 D(2,11,13,1) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,11,13,14) 169.8578 -DE/DX = 0.0 ! ! D15 D(12,11,13,1) -169.8578 -DE/DX = 0.0 ! ! D16 D(12,11,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036299 0.000524 0.015697 2 6 0 0.036253 0.001683 2.844290 3 6 0 2.028522 0.000534 0.738593 4 1 0 2.245526 -0.926821 0.188954 5 1 0 2.231848 0.931255 0.188268 6 6 0 2.028498 0.001050 2.121450 7 1 0 2.245429 -0.925909 2.671784 8 1 0 2.231841 0.932171 2.671091 9 1 0 0.193906 -0.086456 3.928205 10 1 0 0.193990 -0.088503 -1.068140 11 6 0 -0.462264 -1.070456 2.129174 12 1 0 -0.709901 -2.007382 2.653468 13 6 0 -0.462241 -1.071030 0.731675 14 1 0 -0.709861 -2.008384 0.208141 15 1 0 -0.073759 1.033563 2.477162 16 1 0 -0.073742 1.032705 0.381972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828593 0.000000 3 C 2.119323 2.898810 0.000000 4 H 2.402222 3.576845 1.099628 0.000000 5 H 2.390915 3.569201 1.100200 1.858127 0.000000 6 C 2.898801 2.119325 1.382857 2.154666 2.154953 7 H 3.576777 2.402217 2.154663 2.482830 3.101144 8 H 3.569241 2.390902 2.154956 3.101136 2.482823 9 H 3.916647 1.098860 3.680626 4.347108 4.379049 10 H 1.098860 3.916647 2.576377 2.547913 2.602179 11 C 2.421229 1.381807 3.047089 3.334248 3.877139 12 H 3.397990 2.151627 3.898389 3.996998 4.833910 13 C 1.381808 2.421229 2.711494 2.765383 3.400375 14 H 2.151628 3.397990 3.437423 3.147135 4.158789 15 H 2.671721 1.100756 2.917081 3.802379 3.250435 16 H 1.100756 2.671726 2.368981 3.042368 2.315936 6 7 8 9 10 6 C 0.000000 7 H 1.099627 0.000000 8 H 1.100200 1.858129 0.000000 9 H 2.576382 2.547945 2.602136 0.000000 10 H 3.680614 4.347031 4.379093 4.996345 0.000000 11 C 2.711472 2.765307 3.400351 2.152981 3.408477 12 H 3.437393 3.147046 4.158740 2.476243 4.283629 13 C 3.047066 3.334151 3.877141 3.408478 2.152982 14 H 3.898357 3.996878 4.833901 4.283629 2.476244 15 H 2.368987 3.042375 2.315962 1.852461 3.728255 16 H 2.917106 3.802363 3.250521 3.728260 1.852461 11 12 13 14 15 11 C 0.000000 12 H 1.101834 0.000000 13 C 1.397500 2.152064 0.000000 14 H 2.152065 2.445327 1.101833 0.000000 15 H 2.167701 3.111769 2.761694 3.847925 0.000000 16 H 2.761694 3.847924 2.167700 3.111767 2.095190 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 -0.383671 1.414319 0.512167 2 6 0 -0.383825 -1.414275 0.512184 3 6 0 1.456142 0.691351 -0.251992 4 1 0 1.301084 1.241376 -1.191466 5 1 0 2.000909 1.241273 0.529836 6 6 0 1.456046 -0.691506 -0.252029 7 1 0 1.300857 -1.241454 -1.191525 8 1 0 2.000765 -1.241550 0.529745 9 1 0 -0.272229 -2.498157 0.369922 10 1 0 -0.271957 2.498188 0.369889 11 6 0 -1.255196 -0.698685 -0.286587 12 1 0 -1.843261 -1.222572 -1.057145 13 6 0 -1.255121 0.698814 -0.286597 14 1 0 -1.843129 1.222755 -1.057161 15 1 0 -0.089694 -1.047580 1.507516 16 1 0 -0.089595 1.047610 1.507510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764953 3.8580767 2.4539354 ********************************************************************** 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 -- -1.36485 -1.17078 -1.10550 -0.89141 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49733 -0.46890 -0.45569 -0.43857 -0.42473 Alpha occ. eigenvalues -- -0.32502 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16978 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20523 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169122 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169124 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212145 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.892009 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895389 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212144 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.892010 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895387 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897624 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165087 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878550 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165090 0.000000 0.000000 0.000000 14 H 0.000000 0.878549 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken atomic charges: 1 1 C -0.169122 2 C -0.169124 3 C -0.212145 4 H 0.107991 5 H 0.104611 6 C -0.212144 7 H 0.107990 8 H 0.104613 9 H 0.102376 10 H 0.102376 11 C -0.165087 12 H 0.121450 13 C -0.165090 14 H 0.121451 15 H 0.109928 16 H 0.109928 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043181 2 C 0.043180 3 C 0.000456 4 H 0.000000 5 H 0.000000 6 C 0.000459 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.043637 12 H 0.000000 13 C -0.043639 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,3,B5,1,A4,2,D3,0 H,6,B6,3,A5,1,D4,0 H,6,B7,3,A6,1,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,3,A8,6,D7,0 C,2,B10,1,A9,3,D8,0 H,11,B11,2,A10,1,D9,0 C,1,B12,3,A11,6,D10,0 H,13,B13,1,A12,3,D11,0 H,2,B14,1,A13,13,D12,0 H,1,B15,13,A14,11,D13,0 Variables: B1=2.82859344 B2=2.11932313 B3=1.09962754 B4=1.10020022 B5=1.38285694 B6=1.09962726 B7=1.10019951 B8=1.09886014 B9=1.09886048 B10=1.38180723 B11=1.10183369 B12=1.38180836 B13=1.10183349 B14=1.10075568 B15=1.10075609 A1=70.05719717 A2=90.86001696 A3=90.1782135 A4=109.94273933 A5=120.01025715 A6=119.99313735 A7=170.52711234 A8=101.62684181 A9=58.81293536 A10=119.64317347 A11=99.34718557 A12=119.64323009 A13=70.54062941 A14=121.24388658 D1=122.52067209 D2=-122.20016813 D3=0.00220208 D4=103.17682893 D5=-102.31485086 D6=-29.3196615 D7=-175.27806519 D8=-114.93547111 D9=169.73274205 D10=-51.82726022 D11=-109.97805058 D12=-148.97139215 D13=-34.64459053 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|18-Feb-2011|0||# opt=(calcfc,ts ,modredundant) freq ram1 geom=connectivity||Title Card Required||0,1|C ,0.0362994962,0.0005244807,0.0156971373|C,0.0362526169,0.0016827054,2. 8442903418|C,2.028522411,0.0005341275,0.7385929662|H,2.2455260839,-0.9 268209886,0.1889543482|H,2.2318484527,0.9312553348,0.1882684408|C,2.02 84979531,0.0010504054,2.1214498066|H,2.2454294157,-0.9259087529,2.6717 838573|H,2.2318406761,0.9321705787,2.6710914465|H,0.1939064614,-0.0864 557365,3.9282047729|H,0.1939901187,-0.0885028948,-1.0681396309|C,-0.46 22639856,-1.0704561132,2.1291744203|H,-0.709901027,-2.0073816214,2.653 4681994|C,-0.4622407539,-1.071029536,0.7316747503|H,-0.7098609109,-2.0 08384189,0.2081410343|H,-0.0737590088,1.0335631835,2.4771620531|H,-0.0 73741599,1.0327054325,0.381972186||Version=IA32W-G03RevE.01|State=1-A| HF=0.111629|RMSD=0.000e+000|RMSF=1.919e-005|Thermal=0.|Dipole=0.179088 5,0.1282461,-0.0000435|PG=C01 [X(C6H10)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 18 11:10:09 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,18=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=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\bw208\Yr3\Computational Labs\Module 3\Diels Alder\diels_alder_ts_final.chk Charge = 0 Multiplicity = 1 C,0,0.0362994962,0.0005244807,0.0156971373 C,0,0.0362526169,0.0016827054,2.8442903418 C,0,2.028522411,0.0005341275,0.7385929662 H,0,2.2455260839,-0.9268209886,0.1889543482 H,0,2.2318484527,0.9312553348,0.1882684408 C,0,2.0284979531,0.0010504054,2.1214498066 H,0,2.2454294157,-0.9259087529,2.6717838573 H,0,2.2318406761,0.9321705787,2.6710914465 H,0,0.1939064614,-0.0864557365,3.9282047729 H,0,0.1939901187,-0.0885028948,-1.0681396309 C,0,-0.4622639856,-1.0704561132,2.1291744203 H,0,-0.709901027,-2.0073816214,2.6534681994 C,0,-0.4622407539,-1.071029536,0.7316747503 H,0,-0.7098609109,-2.008384189,0.2081410343 H,0,-0.0737590088,1.0335631835,2.4771620531 H,0,-0.073741599,1.0327054325,0.381972186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1193 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4022 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.3909 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(1,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.1193 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.4022 calculate D2E/DX2 analytically ! ! R9 R(2,8) 2.3909 calculate D2E/DX2 analytically ! ! R10 R(2,9) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(2,11) 1.3818 calculate D2E/DX2 analytically ! ! R12 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(3,5) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(3,6) 1.3829 calculate D2E/DX2 analytically ! ! R16 R(3,10) 2.5764 calculate D2E/DX2 analytically ! ! R17 R(3,13) 2.7115 calculate D2E/DX2 analytically ! ! R18 R(3,16) 2.369 calculate D2E/DX2 analytically ! ! R19 R(4,13) 2.7654 calculate D2E/DX2 analytically ! ! R20 R(6,7) 1.0996 calculate D2E/DX2 analytically ! ! R21 R(6,8) 1.1002 calculate D2E/DX2 analytically ! ! R22 R(6,9) 2.5764 calculate D2E/DX2 analytically ! ! R23 R(6,11) 2.7115 calculate D2E/DX2 analytically ! ! R24 R(6,15) 2.369 calculate D2E/DX2 analytically ! ! R25 R(7,11) 2.7653 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.3975 calculate D2E/DX2 analytically ! ! R28 R(13,14) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(10,1,13) 120.0006 calculate D2E/DX2 analytically ! ! A2 A(10,1,16) 114.7409 calculate D2E/DX2 analytically ! ! A3 A(13,1,16) 121.2439 calculate D2E/DX2 analytically ! ! A4 A(9,2,11) 120.0006 calculate D2E/DX2 analytically ! ! A5 A(9,2,15) 114.741 calculate D2E/DX2 analytically ! ! A6 A(11,2,15) 121.2441 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 115.273 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 120.0105 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 119.9928 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 120.0103 calculate D2E/DX2 analytically ! ! A11 A(3,6,8) 119.9931 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 115.2733 calculate D2E/DX2 analytically ! ! A13 A(2,11,12) 119.6432 calculate D2E/DX2 analytically ! ! A14 A(2,11,13) 121.1871 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 118.3914 calculate D2E/DX2 analytically ! ! A16 A(1,13,11) 121.187 calculate D2E/DX2 analytically ! ! A17 A(1,13,14) 119.6432 calculate D2E/DX2 analytically ! ! A18 A(11,13,14) 118.3915 calculate D2E/DX2 analytically ! ! D1 D(10,1,13,11) 169.0771 calculate D2E/DX2 analytically ! ! D2 D(10,1,13,14) -0.6557 calculate D2E/DX2 analytically ! ! D3 D(16,1,13,11) -34.6446 calculate D2E/DX2 analytically ! ! D4 D(16,1,13,14) 155.6226 calculate D2E/DX2 analytically ! ! D5 D(9,2,11,12) 0.6556 calculate D2E/DX2 analytically ! ! D6 D(9,2,11,13) -169.0771 calculate D2E/DX2 analytically ! ! D7 D(15,2,11,12) -155.6237 calculate D2E/DX2 analytically ! ! D8 D(15,2,11,13) 34.6436 calculate D2E/DX2 analytically ! ! D9 D(4,3,6,7) -0.0033 calculate D2E/DX2 analytically ! ! D10 D(4,3,6,8) 154.505 calculate D2E/DX2 analytically ! ! D11 D(5,3,6,7) -154.5106 calculate D2E/DX2 analytically ! ! D12 D(5,3,6,8) -0.0023 calculate D2E/DX2 analytically ! ! D13 D(2,11,13,1) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,11,13,14) 169.8578 calculate D2E/DX2 analytically ! ! D15 D(12,11,13,1) -169.8578 calculate D2E/DX2 analytically ! ! D16 D(12,11,13,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 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 0.036299 0.000524 0.015697 2 6 0 0.036253 0.001683 2.844290 3 6 0 2.028522 0.000534 0.738593 4 1 0 2.245526 -0.926821 0.188954 5 1 0 2.231848 0.931255 0.188268 6 6 0 2.028498 0.001050 2.121450 7 1 0 2.245429 -0.925909 2.671784 8 1 0 2.231841 0.932171 2.671091 9 1 0 0.193906 -0.086456 3.928205 10 1 0 0.193990 -0.088503 -1.068140 11 6 0 -0.462264 -1.070456 2.129174 12 1 0 -0.709901 -2.007382 2.653468 13 6 0 -0.462241 -1.071030 0.731675 14 1 0 -0.709861 -2.008384 0.208141 15 1 0 -0.073759 1.033563 2.477162 16 1 0 -0.073742 1.032705 0.381972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828593 0.000000 3 C 2.119323 2.898810 0.000000 4 H 2.402222 3.576845 1.099628 0.000000 5 H 2.390915 3.569201 1.100200 1.858127 0.000000 6 C 2.898801 2.119325 1.382857 2.154666 2.154953 7 H 3.576777 2.402217 2.154663 2.482830 3.101144 8 H 3.569241 2.390902 2.154956 3.101136 2.482823 9 H 3.916647 1.098860 3.680626 4.347108 4.379049 10 H 1.098860 3.916647 2.576377 2.547913 2.602179 11 C 2.421229 1.381807 3.047089 3.334248 3.877139 12 H 3.397990 2.151627 3.898389 3.996998 4.833910 13 C 1.381808 2.421229 2.711494 2.765383 3.400375 14 H 2.151628 3.397990 3.437423 3.147135 4.158789 15 H 2.671721 1.100756 2.917081 3.802379 3.250435 16 H 1.100756 2.671726 2.368981 3.042368 2.315936 6 7 8 9 10 6 C 0.000000 7 H 1.099627 0.000000 8 H 1.100200 1.858129 0.000000 9 H 2.576382 2.547945 2.602136 0.000000 10 H 3.680614 4.347031 4.379093 4.996345 0.000000 11 C 2.711472 2.765307 3.400351 2.152981 3.408477 12 H 3.437393 3.147046 4.158740 2.476243 4.283629 13 C 3.047066 3.334151 3.877141 3.408478 2.152982 14 H 3.898357 3.996878 4.833901 4.283629 2.476244 15 H 2.368987 3.042375 2.315962 1.852461 3.728255 16 H 2.917106 3.802363 3.250521 3.728260 1.852461 11 12 13 14 15 11 C 0.000000 12 H 1.101834 0.000000 13 C 1.397500 2.152064 0.000000 14 H 2.152065 2.445327 1.101833 0.000000 15 H 2.167701 3.111769 2.761694 3.847925 0.000000 16 H 2.761694 3.847924 2.167700 3.111767 2.095190 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 -0.383671 1.414319 0.512167 2 6 0 -0.383825 -1.414275 0.512184 3 6 0 1.456142 0.691351 -0.251992 4 1 0 1.301084 1.241376 -1.191466 5 1 0 2.000909 1.241273 0.529836 6 6 0 1.456046 -0.691506 -0.252029 7 1 0 1.300857 -1.241454 -1.191525 8 1 0 2.000765 -1.241550 0.529745 9 1 0 -0.272229 -2.498157 0.369922 10 1 0 -0.271957 2.498188 0.369889 11 6 0 -1.255196 -0.698685 -0.286587 12 1 0 -1.843261 -1.222572 -1.057145 13 6 0 -1.255121 0.698814 -0.286597 14 1 0 -1.843129 1.222755 -1.057161 15 1 0 -0.089694 -1.047580 1.507516 16 1 0 -0.089595 1.047610 1.507510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764953 3.8580767 2.4539354 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 125.0017389377 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\bw208\Yr3\Computational Labs\Module 3\Diels Alder\diels_ald er_ts_final.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= 8.788199 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427508 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070867 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025940 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037711 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037602 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037506 Diff=-0.964D-04 RMSDP= 0.437D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037531 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037526 Diff=-0.538D-05 RMSDP= 0.634D-04. It= 10 PL= 0.646D-04 DiagD=F ESCF= 3.037521 Diff=-0.523D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037530 Diff= 0.952D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037525 Diff=-0.491D-05 RMSDP= 0.668D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037512 Diff=-0.140D-04 RMSDP= 0.758D-05. It= 14 PL= 0.194D-05 DiagD=F ESCF= 3.037520 Diff= 0.875D-05 RMSDP= 0.554D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037519 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.686D-06 DiagD=F ESCF= 3.037519 Diff=-0.441D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.450D-06 DiagD=F ESCF= 3.037519 Diff= 0.249D-06 RMSDP= 0.995D-06. It= 18 PL= 0.418D-06 DiagD=F ESCF= 3.037519 Diff= 0.152D-07 RMSDP= 0.684D-06. It= 19 PL= 0.208D-06 DiagD=F ESCF= 3.037519 Diff=-0.235D-07 RMSDP= 0.518D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037519 Diff=-0.132D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.122D-06 DiagD=F ESCF= 3.037519 Diff=-0.768D-09 RMSDP= 0.124D-05. It= 22 PL= 0.563D-06 DiagD=F ESCF= 3.037519 Diff=-0.224D-09 RMSDP= 0.437D-06. It= 23 PL= 0.133D-06 DiagD=F ESCF= 3.037519 Diff= 0.462D-09 RMSDP= 0.330D-06. It= 24 PL= 0.926D-07 DiagD=F ESCF= 3.037519 Diff=-0.531D-09 RMSDP= 0.874D-06. It= 25 PL= 0.428D-07 DiagD=F ESCF= 3.037519 Diff=-0.226D-08 RMSDP= 0.391D-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= 45 J= 4 Difference= 6.1746593929D-05 Max difference between analytic and numerical forces: I= 8 Difference= 9.1365151902D-05 Energy= 0.111628950279 NIter= 26. Dipole moment= 0.214575 -0.000018 0.049775 ********************************************************************** 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 -- -1.36485 -1.17078 -1.10550 -0.89141 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49733 -0.46890 -0.45569 -0.43857 -0.42473 Alpha occ. eigenvalues -- -0.32502 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16978 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20523 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169122 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169124 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212145 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.892009 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895389 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212144 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.892010 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895387 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897624 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897624 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165087 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878550 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165090 0.000000 0.000000 0.000000 14 H 0.000000 0.878549 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken atomic charges: 1 1 C -0.169122 2 C -0.169124 3 C -0.212145 4 H 0.107991 5 H 0.104611 6 C -0.212144 7 H 0.107990 8 H 0.104613 9 H 0.102376 10 H 0.102376 11 C -0.165087 12 H 0.121450 13 C -0.165090 14 H 0.121451 15 H 0.109928 16 H 0.109928 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043181 2 C 0.043180 3 C 0.000456 4 H 0.000000 5 H 0.000000 6 C 0.000459 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.043637 12 H 0.000000 13 C -0.043639 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032828 2 C -0.032835 3 C -0.129098 4 H 0.052446 5 H 0.064637 6 C -0.129094 7 H 0.052441 8 H 0.064639 9 H 0.067320 10 H 0.067320 11 C -0.168912 12 H 0.101535 13 C -0.168915 14 H 0.101536 15 H 0.044933 16 H 0.044931 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079422 2 C 0.079418 3 C -0.012015 4 H 0.000000 5 H 0.000000 6 C -0.012014 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.067377 12 H 0.000000 13 C -0.067380 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00005 Full mass-weighted force constant matrix: Low frequencies --- -955.4854 -8.4134 -7.5226 -3.6497 0.0458 0.0813 Low frequencies --- 0.4533 146.6955 246.7998 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3313269 1.4117010 1.2385751 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 -- -955.4854 146.6952 246.7998 Red. masses -- 6.2249 1.9521 4.8561 Frc consts -- 3.3484 0.0248 0.1743 IR Inten -- 5.6234 0.2702 0.3419 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 6 0.31 0.09 -0.08 0.05 0.04 0.06 -0.25 -0.16 0.09 3 6 -0.29 0.13 0.12 0.06 -0.02 0.17 0.03 0.23 0.03 4 1 0.22 -0.06 -0.09 0.21 0.23 0.29 0.20 0.27 0.02 5 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 0.14 0.15 0.03 6 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 7 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 -0.20 0.27 -0.02 8 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 9 1 0.08 0.05 -0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 10 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 11 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 -0.12 -0.08 0.05 12 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 -0.22 -0.03 0.09 13 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 0.12 -0.08 -0.05 14 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 0.22 -0.03 -0.09 15 1 -0.27 -0.08 0.16 0.11 0.12 0.02 -0.07 -0.14 0.02 16 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.1227 389.4334 421.8740 Red. masses -- 2.8216 2.8250 2.0632 Frc consts -- 0.1231 0.2524 0.2164 IR Inten -- 0.4637 0.0432 2.4981 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 6 0.03 -0.03 -0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 3 6 0.13 0.00 0.07 -0.09 0.00 0.02 -0.12 -0.02 0.02 4 1 0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 5 1 0.03 -0.01 0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 6 6 0.13 0.00 0.07 -0.09 0.00 0.02 0.12 -0.02 -0.02 7 1 0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 8 1 0.03 0.01 0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 9 1 0.05 -0.01 -0.29 -0.08 -0.21 -0.33 -0.09 -0.01 -0.07 10 1 0.05 0.01 -0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 11 6 -0.17 0.00 0.08 0.10 0.00 0.06 -0.11 0.03 0.12 12 1 -0.38 0.02 0.23 0.11 0.12 -0.04 -0.39 0.00 0.35 13 6 -0.17 0.00 0.08 0.10 0.00 0.06 0.11 0.03 -0.12 14 1 -0.38 -0.02 0.23 0.11 -0.12 -0.04 0.39 -0.01 -0.35 15 1 0.12 -0.12 -0.14 0.01 -0.47 0.02 0.28 -0.02 -0.12 16 1 0.12 0.12 -0.14 0.01 0.47 0.02 -0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 505.9271 629.5469 685.1636 Red. masses -- 3.5569 2.0822 1.0990 Frc consts -- 0.5364 0.4862 0.3040 IR Inten -- 0.8576 0.5508 1.2974 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 6 0.13 0.00 -0.08 0.02 -0.07 0.07 0.00 0.00 0.01 3 6 0.26 0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 4 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 5 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 6 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 7 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 8 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 9 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 11 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 12 1 -0.25 -0.07 0.25 0.24 0.03 0.06 0.03 0.00 0.00 13 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 14 1 0.25 -0.07 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 15 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 16 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.1746 816.6905 875.9827 Red. masses -- 1.1441 1.2530 1.0229 Frc consts -- 0.3584 0.4924 0.4625 IR Inten -- 20.3059 0.3713 0.3643 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 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 3 6 -0.02 0.00 0.02 0.04 0.01 -0.02 0.01 0.00 0.02 4 1 0.01 0.01 0.02 0.04 -0.02 -0.04 0.09 -0.42 -0.26 5 1 0.00 -0.02 0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 6 6 -0.02 0.00 0.02 -0.04 0.01 0.02 0.01 0.00 0.02 7 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 0.09 0.42 -0.26 8 1 0.00 0.02 0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 9 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 10 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 11 6 0.05 0.00 -0.04 0.07 0.02 -0.02 0.01 0.00 0.00 12 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 13 6 0.05 0.00 -0.04 -0.07 0.02 0.02 0.01 0.00 0.00 14 1 -0.31 0.03 0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 15 1 0.25 0.14 -0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 16 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 13 14 15 A A A Frequencies -- 916.0875 923.0230 938.3169 Red. masses -- 1.2171 1.1501 1.0718 Frc consts -- 0.6018 0.5773 0.5560 IR Inten -- 2.5868 28.9187 0.9514 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 6 0.03 0.01 -0.05 -0.02 -0.01 0.03 0.00 0.00 -0.01 3 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 4 1 -0.27 0.00 0.09 -0.09 0.04 0.04 0.49 -0.04 -0.14 5 1 -0.28 0.05 0.13 -0.09 -0.01 0.05 -0.42 0.03 0.22 6 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 7 1 -0.27 0.00 0.09 -0.09 -0.04 0.04 -0.49 -0.04 0.14 8 1 -0.28 -0.05 0.13 -0.09 0.01 0.05 0.42 0.03 -0.22 9 1 0.31 0.05 -0.02 0.38 0.05 -0.13 0.01 0.01 -0.03 10 1 0.31 -0.05 -0.02 0.38 -0.05 -0.13 -0.01 0.01 0.03 11 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 12 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 -0.01 0.02 -0.03 13 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 14 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 0.01 0.02 0.03 15 1 0.35 0.20 -0.20 -0.24 0.00 0.09 0.06 0.00 -0.02 16 1 0.35 -0.20 -0.20 -0.24 0.00 0.09 -0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.0268 992.4990 1046.2624 Red. masses -- 1.4585 1.2841 1.0832 Frc consts -- 0.8321 0.7453 0.6986 IR Inten -- 4.6518 2.4680 1.3698 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 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 3 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 4 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 5 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 7 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 8 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 9 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 10 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 11 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 12 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 13 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 14 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 15 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 16 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.4928 1100.5502 1101.0305 Red. masses -- 1.5749 1.2069 1.3599 Frc consts -- 1.0994 0.8613 0.9713 IR Inten -- 0.1026 35.2755 0.0442 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 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 0.05 0.06 -0.02 3 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 -0.08 0.01 0.02 4 1 -0.20 0.01 0.04 0.35 -0.11 -0.11 0.30 -0.04 -0.07 5 1 -0.12 0.04 0.06 0.31 -0.09 -0.15 0.28 -0.10 -0.13 6 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 0.08 0.01 -0.02 7 1 0.20 0.01 -0.04 0.35 0.11 -0.11 -0.30 -0.04 0.07 8 1 0.12 0.04 -0.06 0.31 0.09 -0.15 -0.27 -0.10 0.13 9 1 -0.21 0.11 -0.36 0.27 0.04 -0.12 -0.38 0.00 -0.01 10 1 0.21 0.11 0.36 0.26 -0.04 -0.12 0.38 0.00 0.01 11 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 -0.04 -0.02 12 1 -0.01 -0.21 0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 13 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 14 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 -0.14 -0.04 15 1 0.37 -0.22 0.02 0.34 0.05 -0.10 -0.24 -0.19 0.15 16 1 -0.37 -0.22 -0.02 0.34 -0.05 -0.10 0.24 -0.19 -0.15 22 23 24 A A A Frequencies -- 1170.4099 1208.2095 1267.8878 Red. masses -- 1.4783 1.1965 1.1692 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0807 0.2401 0.4084 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 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 3 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 5 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 6 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 8 1 0.13 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 9 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 10 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 11 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 12 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 13 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 14 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 15 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 16 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6350 1370.7723 1393.0611 Red. masses -- 1.1952 1.2495 1.1027 Frc consts -- 1.2903 1.3833 1.2608 IR Inten -- 0.0220 0.4065 0.7585 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 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 3 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 4 1 0.07 0.39 0.17 0.11 0.26 0.12 0.07 0.17 0.10 5 1 -0.08 0.39 -0.16 0.02 0.25 -0.17 -0.02 0.18 -0.12 6 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 7 1 0.07 -0.39 0.17 0.11 -0.26 0.12 -0.07 0.17 -0.10 8 1 -0.08 -0.39 -0.16 0.02 -0.25 -0.17 0.02 0.18 0.12 9 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 -0.21 0.03 -0.40 10 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 0.21 0.03 0.40 11 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 0.03 -0.03 0.03 12 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 -0.03 0.12 -0.03 13 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 14 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 0.03 0.12 0.03 15 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 16 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 28 29 30 A A A Frequencies -- 1395.4656 1484.1296 1540.8318 Red. masses -- 1.1155 1.8393 3.8037 Frc consts -- 1.2799 2.3870 5.3207 IR Inten -- 0.2675 0.9780 3.6627 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 0.04 0.01 2 6 0.01 -0.01 0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 3 6 0.01 0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 4 1 -0.16 -0.37 -0.21 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 5 1 0.03 -0.35 0.26 -0.05 -0.04 0.10 -0.08 -0.11 0.33 6 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 7 1 0.16 -0.37 0.21 -0.08 0.04 -0.04 -0.28 0.12 -0.18 8 1 -0.03 -0.35 -0.26 -0.05 0.04 0.10 -0.08 0.11 0.33 9 1 -0.11 0.01 -0.18 -0.20 -0.03 -0.43 0.21 0.00 0.09 10 1 0.11 0.01 0.18 -0.20 0.03 -0.43 0.21 0.00 0.09 11 6 0.01 -0.02 0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 12 1 -0.02 0.07 -0.02 -0.09 0.07 -0.12 0.12 -0.05 0.05 13 6 -0.01 -0.02 -0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 14 1 0.02 0.07 0.02 -0.09 -0.07 -0.12 0.12 0.05 0.05 15 1 -0.08 0.19 -0.04 -0.03 0.42 -0.07 0.19 0.03 -0.08 16 1 0.08 0.19 0.04 -0.03 -0.42 -0.07 0.19 -0.03 -0.08 31 32 33 A A A Frequencies -- 1689.8458 1720.6561 3144.4485 Red. masses -- 6.6561 8.8711 1.0978 Frc consts -- 11.1986 15.4744 6.3956 IR Inten -- 3.8776 0.0625 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.19 0.20 0.09 0.15 0.12 0.00 -0.01 0.01 2 6 -0.20 0.19 -0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 3 6 0.01 -0.01 -0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 4 1 -0.01 0.01 0.01 0.03 0.03 0.18 0.06 -0.24 0.38 5 1 -0.05 0.02 0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 6 6 -0.01 -0.01 0.01 0.02 0.31 -0.01 0.02 0.00 0.06 7 1 0.01 0.01 -0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 8 1 0.05 0.02 -0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.34 9 1 0.04 0.16 0.16 0.08 -0.10 0.03 -0.01 0.08 0.01 10 1 -0.04 0.16 -0.16 0.08 0.10 0.03 0.01 0.08 -0.01 11 6 0.23 -0.21 0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 12 1 -0.05 0.36 0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 13 6 -0.23 -0.21 -0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 14 1 0.05 0.36 -0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 15 1 -0.06 -0.21 -0.09 0.12 0.18 -0.01 0.05 0.06 0.16 16 1 0.06 -0.21 0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.16 34 35 36 A A A Frequencies -- 3149.1612 3150.5730 3173.9979 Red. masses -- 1.0936 1.0912 1.1085 Frc consts -- 6.3902 6.3814 6.5798 IR Inten -- 3.0538 0.8441 7.6293 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 6 0.01 0.04 0.04 0.01 0.03 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 4 1 0.00 -0.02 0.02 0.02 -0.07 0.12 -0.05 0.22 -0.33 5 1 0.02 0.03 0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 6 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 7 1 0.00 0.02 0.02 -0.02 -0.07 -0.12 -0.05 -0.22 -0.33 8 1 0.02 -0.03 0.04 -0.08 0.08 -0.11 -0.28 0.30 -0.40 9 1 0.04 -0.30 -0.02 0.04 -0.27 -0.02 0.01 -0.05 -0.01 10 1 0.04 0.30 -0.02 -0.04 -0.27 0.02 0.01 0.05 -0.01 11 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 12 1 0.14 0.13 0.18 0.19 0.17 0.24 0.04 0.03 0.05 13 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 14 1 0.14 -0.13 0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 15 1 -0.16 -0.18 -0.52 -0.14 -0.16 -0.46 0.00 0.00 -0.01 16 1 -0.16 0.18 -0.52 0.14 -0.16 0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.4025 3183.2065 3187.1097 Red. masses -- 1.0852 1.0859 1.0507 Frc consts -- 6.4430 6.4829 6.2882 IR Inten -- 12.1970 42.1980 18.3078 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 6 0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 4 1 0.00 -0.01 0.02 0.01 -0.02 0.04 0.09 -0.28 0.49 5 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.19 -0.18 -0.29 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 7 1 0.00 -0.01 -0.03 0.01 0.02 0.04 0.09 0.28 0.49 8 1 0.00 0.00 0.00 -0.05 0.05 -0.07 -0.19 0.18 -0.29 9 1 0.03 -0.21 -0.02 0.01 -0.09 0.00 0.01 -0.07 -0.01 10 1 -0.03 -0.21 0.02 0.01 0.09 0.00 0.01 0.07 -0.01 11 6 0.03 0.02 0.03 0.03 0.02 0.04 0.00 0.00 0.00 12 1 -0.33 -0.29 -0.42 -0.35 -0.31 -0.45 0.04 0.04 0.05 13 6 -0.03 0.02 -0.03 0.03 -0.02 0.04 0.00 0.00 0.00 14 1 0.33 -0.29 0.42 -0.35 0.31 -0.45 0.04 -0.04 0.05 15 1 -0.08 -0.08 -0.26 -0.07 -0.07 -0.22 0.02 0.02 0.06 16 1 0.08 -0.08 0.26 -0.07 0.07 -0.22 0.02 -0.02 0.06 40 41 42 A A A Frequencies -- 3195.9985 3198.0983 3198.5981 Red. masses -- 1.0515 1.0550 1.0508 Frc consts -- 6.3280 6.3575 6.3342 IR Inten -- 1.1712 4.4087 41.8269 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 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.03 0.01 3 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 4 1 0.06 -0.18 0.31 0.01 -0.03 0.05 -0.06 0.18 -0.32 5 1 -0.15 -0.15 -0.23 -0.04 -0.04 -0.06 0.17 0.17 0.26 6 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 7 1 -0.06 -0.18 -0.31 0.01 0.03 0.05 0.06 0.18 0.32 8 1 0.15 -0.15 0.23 -0.04 0.04 -0.06 -0.17 0.17 -0.26 9 1 -0.05 0.44 0.06 -0.06 0.61 0.09 -0.04 0.40 0.06 10 1 0.05 0.44 -0.06 -0.07 -0.61 0.09 0.04 0.40 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 15 1 -0.07 -0.10 -0.24 -0.08 -0.12 -0.29 -0.07 -0.09 -0.23 16 1 0.07 -0.10 0.24 -0.08 0.12 -0.29 0.07 -0.09 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 412.37134 467.78261 735.44771 X 0.99964 0.00003 0.02692 Y -0.00003 1.00000 0.00000 Z -0.02692 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37650 3.85808 2.45394 1 imaginary frequencies ignored. Zero-point vibrational energy 371800.5 (Joules/Mol) 88.86246 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.06 355.09 391.52 560.31 606.98 (Kelvin) 727.92 905.78 985.80 1049.12 1175.03 1260.34 1318.04 1328.02 1350.03 1415.79 1427.98 1505.34 1566.10 1583.44 1584.14 1683.96 1738.34 1824.21 1947.58 1972.23 2004.30 2007.76 2135.33 2216.91 2431.31 2475.64 4524.15 4530.94 4532.97 4566.67 4567.25 4579.92 4585.53 4598.32 4601.34 4602.06 Zero-point correction= 0.141611 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112348 Sum of electronic and zero-point Energies= 0.253240 Sum of electronic and thermal Energies= 0.259419 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.891 76.582 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.929 11.000 Vibration 1 0.617 1.906 2.715 Vibration 2 0.661 1.768 1.753 Vibration 3 0.675 1.725 1.583 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.423 0.886 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.210674D-51 -51.676390 -118.989285 Total V=0 0.288519D+14 13.460174 30.993195 Vib (Bot) 0.534594D-64 -64.271976 -147.991693 Vib (Bot) 1 0.138355D+01 0.140995 0.324654 Vib (Bot) 2 0.792003D+00 -0.101273 -0.233191 Vib (Bot) 3 0.709429D+00 -0.149091 -0.343295 Vib (Bot) 4 0.461193D+00 -0.336117 -0.773939 Vib (Bot) 5 0.415616D+00 -0.381308 -0.877993 Vib (Bot) 6 0.323143D+00 -0.490606 -1.129662 Vib (V=0) 0.732130D+01 0.864588 1.990787 Vib (V=0) 1 0.197113D+01 0.294715 0.678605 Vib (V=0) 2 0.143663D+01 0.157344 0.362297 Vib (V=0) 3 0.136792D+01 0.136062 0.313293 Vib (V=0) 4 0.118022D+01 0.071963 0.165701 Vib (V=0) 5 0.115018D+01 0.060767 0.139920 Vib (V=0) 6 0.109533D+01 0.039546 0.091058 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134831D+06 5.129789 11.811775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023706 0.000040472 -0.000024469 2 6 -0.000023190 0.000040870 0.000024266 3 6 0.000035102 -0.000002222 -0.000038542 4 1 -0.000008199 -0.000002096 0.000000923 5 1 -0.000009071 0.000006870 -0.000002130 6 6 0.000035195 -0.000002916 0.000038688 7 1 -0.000006280 -0.000001898 -0.000000600 8 1 -0.000009561 0.000007195 0.000002144 9 1 -0.000001629 -0.000001092 0.000012640 10 1 -0.000001593 -0.000001092 -0.000012435 11 6 -0.000018361 -0.000035416 -0.000029604 12 1 0.000004948 -0.000005014 -0.000003809 13 6 -0.000017407 -0.000034535 0.000029122 14 1 0.000005134 -0.000005062 0.000003804 15 1 0.000019196 -0.000001977 -0.000009061 16 1 0.000019421 -0.000002089 0.000009064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040870 RMS 0.000019171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046021 RMS 0.000011487 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 --- -0.07047 0.00679 0.00832 0.00902 0.01337 Eigenvalues --- 0.01789 0.01914 0.02116 0.02282 0.02356 Eigenvalues --- 0.02617 0.02621 0.02806 0.02955 0.03287 Eigenvalues --- 0.07050 0.08778 0.09255 0.09512 0.10032 Eigenvalues --- 0.10278 0.11328 0.11477 0.12432 0.12630 Eigenvalues --- 0.13165 0.15369 0.17222 0.33465 0.33869 Eigenvalues --- 0.34042 0.34498 0.34789 0.35666 0.35696 Eigenvalues --- 0.36323 0.36441 0.36898 0.43888 0.63431 Eigenvalues --- 0.64693 0.744151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.40321 0.09811 0.07737 -0.01981 -0.13003 R6 R7 R8 R9 R10 1 -0.01048 0.40321 0.09804 0.07742 -0.01980 R11 R12 R13 R14 R15 1 -0.13004 -0.01049 -0.00951 -0.00787 -0.14656 R16 R17 R18 R19 R20 1 0.20191 0.16630 0.08708 -0.03160 -0.00950 R21 R22 R23 R24 R25 1 -0.00787 0.20190 0.16631 0.08709 -0.03157 R26 R27 R28 A1 A2 1 0.00370 0.12187 0.00371 0.06080 -0.00444 A3 A4 A5 A6 A7 1 0.05388 0.06079 -0.00445 0.05389 -0.01724 A8 A9 A10 A11 A12 1 0.07117 0.06157 0.07115 0.06159 -0.01725 A13 A14 A15 A16 A17 1 0.00922 0.04137 -0.05070 0.04135 0.00921 A18 D1 D2 D3 D4 1 -0.05068 -0.11160 -0.10566 0.19815 0.20409 D5 D6 D7 D8 D9 1 0.10568 0.11159 -0.20406 -0.19815 0.00004 D10 D11 D12 D13 D14 1 0.29054 -0.29048 0.00002 0.00004 0.00001 D15 D16 1 0.00003 0.00001 Angle between quadratic step and forces= 67.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012930 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00494 0.00001 0.00000 -0.00018 -0.00018 4.00476 R2 4.53954 0.00000 0.00000 -0.00004 -0.00004 4.53950 R3 4.51818 0.00000 0.00000 -0.00018 -0.00018 4.51800 R4 2.07655 0.00001 0.00000 0.00003 0.00003 2.07657 R5 2.61124 0.00004 0.00000 0.00013 0.00013 2.61137 R6 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R7 4.00494 0.00001 0.00000 -0.00018 -0.00018 4.00476 R8 4.53953 0.00000 0.00000 -0.00003 -0.00003 4.53950 R9 4.51815 0.00000 0.00000 -0.00015 -0.00015 4.51800 R10 2.07654 0.00001 0.00000 0.00003 0.00003 2.07657 R11 2.61124 0.00004 0.00000 0.00013 0.00013 2.61137 R12 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R13 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07799 R14 2.07908 0.00001 0.00000 0.00001 0.00001 2.07909 R15 2.61322 0.00005 0.00000 0.00015 0.00015 2.61337 R16 4.86865 0.00000 0.00000 0.00007 0.00007 4.86871 R17 5.12398 0.00001 0.00000 -0.00011 -0.00011 5.12387 R18 4.47672 0.00000 0.00000 -0.00040 -0.00040 4.47633 R19 5.22582 0.00000 0.00000 -0.00015 -0.00015 5.22566 R20 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07799 R21 2.07908 0.00001 0.00000 0.00001 0.00001 2.07909 R22 4.86866 0.00000 0.00000 0.00006 0.00006 4.86871 R23 5.12394 0.00001 0.00000 -0.00006 -0.00006 5.12387 R24 4.47674 0.00000 0.00000 -0.00041 -0.00041 4.47633 R25 5.22567 0.00000 0.00000 -0.00001 -0.00001 5.22566 R26 2.08216 0.00000 0.00000 -0.00001 -0.00001 2.08216 R27 2.64089 -0.00001 0.00000 -0.00008 -0.00008 2.64081 R28 2.08216 0.00000 0.00000 -0.00001 -0.00001 2.08216 A1 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09437 A2 2.00261 0.00000 0.00000 0.00004 0.00004 2.00265 A3 2.11611 0.00000 0.00000 0.00000 0.00000 2.11610 A4 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09437 A5 2.00261 0.00000 0.00000 0.00004 0.00004 2.00265 A6 2.11611 0.00000 0.00000 -0.00001 -0.00001 2.11610 A7 2.01189 0.00000 0.00000 0.00008 0.00008 2.01197 A8 2.09458 0.00000 0.00000 -0.00004 -0.00004 2.09454 A9 2.09427 0.00000 0.00000 -0.00005 -0.00005 2.09422 A10 2.09457 0.00000 0.00000 -0.00003 -0.00003 2.09454 A11 2.09428 0.00000 0.00000 -0.00005 -0.00005 2.09422 A12 2.01190 0.00000 0.00000 0.00008 0.00008 2.01197 A13 2.08817 0.00000 0.00000 0.00002 0.00002 2.08819 A14 2.11511 0.00000 0.00000 -0.00006 -0.00006 2.11506 A15 2.06632 0.00000 0.00000 0.00003 0.00003 2.06635 A16 2.11511 0.00000 0.00000 -0.00005 -0.00005 2.11506 A17 2.08817 0.00000 0.00000 0.00002 0.00002 2.08819 A18 2.06632 0.00000 0.00000 0.00003 0.00003 2.06635 D1 2.95095 0.00000 0.00000 0.00021 0.00021 2.95116 D2 -0.01144 0.00000 0.00000 0.00023 0.00023 -0.01121 D3 -0.60466 0.00002 0.00000 0.00024 0.00024 -0.60442 D4 2.71613 0.00002 0.00000 0.00027 0.00027 2.71639 D5 0.01144 0.00000 0.00000 -0.00023 -0.00023 0.01121 D6 -2.95095 0.00000 0.00000 -0.00021 -0.00021 -2.95116 D7 -2.71615 -0.00002 0.00000 -0.00025 -0.00025 -2.71639 D8 0.60465 -0.00002 0.00000 -0.00022 -0.00022 0.60442 D9 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D10 2.69662 0.00001 0.00000 0.00005 0.00005 2.69667 D11 -2.69672 -0.00001 0.00000 0.00005 0.00005 -2.69667 D12 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96458 0.00000 0.00000 -0.00003 -0.00003 2.96455 D15 -2.96458 0.00000 0.00000 0.00003 0.00003 -2.96455 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.724409D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1193 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4022 -DE/DX = 0.0 ! ! R3 R(1,5) 2.3909 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0989 -DE/DX = 0.0 ! ! R5 R(1,13) 1.3818 -DE/DX = 0.0 ! ! R6 R(1,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,6) 2.1193 -DE/DX = 0.0 ! ! R8 R(2,7) 2.4022 -DE/DX = 0.0 ! ! R9 R(2,8) 2.3909 -DE/DX = 0.0 ! ! R10 R(2,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(2,11) 1.3818 -DE/DX = 0.0 ! ! R12 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0996 -DE/DX = 0.0 ! ! R14 R(3,5) 1.1002 -DE/DX = 0.0 ! ! R15 R(3,6) 1.3829 -DE/DX = 0.0 ! ! R16 R(3,10) 2.5764 -DE/DX = 0.0 ! ! R17 R(3,13) 2.7115 -DE/DX = 0.0 ! ! R18 R(3,16) 2.369 -DE/DX = 0.0 ! ! R19 R(4,13) 2.7654 -DE/DX = 0.0 ! ! R20 R(6,7) 1.0996 -DE/DX = 0.0 ! ! R21 R(6,8) 1.1002 -DE/DX = 0.0 ! ! R22 R(6,9) 2.5764 -DE/DX = 0.0 ! ! R23 R(6,11) 2.7115 -DE/DX = 0.0 ! ! R24 R(6,15) 2.369 -DE/DX = 0.0 ! ! R25 R(7,11) 2.7653 -DE/DX = 0.0 ! ! R26 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3975 -DE/DX = 0.0 ! ! R28 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(10,1,13) 120.0006 -DE/DX = 0.0 ! ! A2 A(10,1,16) 114.7409 -DE/DX = 0.0 ! ! A3 A(13,1,16) 121.2439 -DE/DX = 0.0 ! ! A4 A(9,2,11) 120.0006 -DE/DX = 0.0 ! ! A5 A(9,2,15) 114.741 -DE/DX = 0.0 ! ! A6 A(11,2,15) 121.2441 -DE/DX = 0.0 ! ! A7 A(4,3,5) 115.273 -DE/DX = 0.0 ! ! A8 A(4,3,6) 120.0105 -DE/DX = 0.0 ! ! A9 A(5,3,6) 119.9928 -DE/DX = 0.0 ! ! A10 A(3,6,7) 120.0103 -DE/DX = 0.0 ! ! A11 A(3,6,8) 119.9931 -DE/DX = 0.0 ! ! A12 A(7,6,8) 115.2733 -DE/DX = 0.0 ! ! A13 A(2,11,12) 119.6432 -DE/DX = 0.0 ! ! A14 A(2,11,13) 121.1871 -DE/DX = 0.0 ! ! A15 A(12,11,13) 118.3914 -DE/DX = 0.0 ! ! A16 A(1,13,11) 121.187 -DE/DX = 0.0 ! ! A17 A(1,13,14) 119.6432 -DE/DX = 0.0 ! ! A18 A(11,13,14) 118.3915 -DE/DX = 0.0 ! ! D1 D(10,1,13,11) 169.0771 -DE/DX = 0.0 ! ! D2 D(10,1,13,14) -0.6557 -DE/DX = 0.0 ! ! D3 D(16,1,13,11) -34.6446 -DE/DX = 0.0 ! ! D4 D(16,1,13,14) 155.6226 -DE/DX = 0.0 ! ! D5 D(9,2,11,12) 0.6556 -DE/DX = 0.0 ! ! D6 D(9,2,11,13) -169.0771 -DE/DX = 0.0 ! ! D7 D(15,2,11,12) -155.6237 -DE/DX = 0.0 ! ! D8 D(15,2,11,13) 34.6436 -DE/DX = 0.0 ! ! D9 D(4,3,6,7) -0.0033 -DE/DX = 0.0 ! ! D10 D(4,3,6,8) 154.505 -DE/DX = 0.0 ! ! D11 D(5,3,6,7) -154.5106 -DE/DX = 0.0 ! ! D12 D(5,3,6,8) -0.0023 -DE/DX = 0.0 ! ! D13 D(2,11,13,1) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,11,13,14) 169.8578 -DE/DX = 0.0 ! ! D15 D(12,11,13,1) -169.8578 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 18 11:10:12 2011.