Entering Link 1 = C:\G03W\l1.exe PID= 4872. 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 17-Mar-2011 ****************************************** %chk=C:\g03w\Scratch\Diels alder ts 3 (freeze 2).chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------------------ # opt=(calcfc,ts,modredundant,noeigen) freq ram1 geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-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=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 6 D4 0 C 1 B7 2 A6 6 D5 0 H 8 B8 1 A7 2 D6 0 C 8 B9 1 A8 2 D7 0 H 10 B10 8 A9 1 D8 0 C 10 B11 8 A10 1 D9 0 H 12 B12 10 A11 8 D10 0 C 12 B13 10 A12 8 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.39407 B2 1.09993 B3 1.1004 B4 1.10038 B5 1.09974 B6 2.38402 B7 2.1 B8 1.09889 B9 1.39206 B10 1.10171 B11 1.38756 B12 1.10171 B13 1.392 B14 1.09886 B15 1.10092 A1 119.41937 A2 119.39918 A3 119.40171 A4 119.43783 A5 98.66615 A6 109.89316 A7 101.68035 A8 99.95101 A9 119.34885 A10 121.06114 A11 118.8997 A12 121.05486 A13 119.58448 A14 120.61407 D1 151.29702 D2 -151.36729 D3 0.02592 D4 -130.82443 D5 -104.85438 D6 174.89625 D7 51.6821 D8 110.91588 D9 -59.38688 D10 170.33331 D11 -0.02474 D12 169.03869 D13 -37.3991 The following ModRedundant input section has been read: B 2 14 D B 1 8 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0999 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1004 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.384 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.1 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.5597 calculate D2E/DX2 analytically ! ! R7 R(1,10) 2.7126 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.1004 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.7127 calculate D2E/DX2 analytically ! ! R11 R(2,14) 2.1 calculate D2E/DX2 analytically ! ! R12 R(2,15) 2.5598 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.383 calculate D2E/DX2 analytically ! ! R14 R(3,8) 2.4123 calculate D2E/DX2 analytically ! ! R15 R(4,8) 2.3986 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.3982 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.4109 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.101 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.3921 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.1017 calculate D2E/DX2 analytically ! ! R22 R(10,12) 1.3876 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.1017 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.392 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1009 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.4194 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.3992 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.119 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.4017 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.4378 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 115.1391 calculate D2E/DX2 analytically ! ! A7 A(7,8,9) 114.737 calculate D2E/DX2 analytically ! ! A8 A(7,8,10) 120.6341 calculate D2E/DX2 analytically ! ! A9 A(9,8,10) 119.5624 calculate D2E/DX2 analytically ! ! A10 A(8,10,11) 119.3488 calculate D2E/DX2 analytically ! ! A11 A(8,10,12) 121.0611 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8895 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.8997 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 121.0549 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 119.3466 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.5845 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 120.6141 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.7541 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -151.3673 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0259 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0703 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 151.3229 calculate D2E/DX2 analytically ! ! D5 D(7,8,10,11) -152.2171 calculate D2E/DX2 analytically ! ! D6 D(7,8,10,12) 37.4802 calculate D2E/DX2 analytically ! ! D7 D(9,8,10,11) 1.2934 calculate D2E/DX2 analytically ! ! D8 D(9,8,10,12) -169.0094 calculate D2E/DX2 analytically ! ! D9 D(8,10,12,13) 170.3333 calculate D2E/DX2 analytically ! ! D10 D(8,10,12,14) -0.0247 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -0.0131 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -170.3711 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 169.0387 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) -37.3991 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -1.277 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 152.2852 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.394069 3 1 0 0.958090 0.000000 -0.540283 4 1 0 -0.840891 -0.460431 -0.540179 5 1 0 -0.841417 -0.459379 1.934279 6 1 0 0.957750 0.000433 1.934567 7 1 0 -1.541552 1.782736 -0.359217 8 6 0 -0.507102 1.908468 -0.714561 9 1 0 -0.374641 1.782743 -1.798169 10 6 0 0.400205 2.682909 0.002984 11 1 0 1.227924 3.177551 -0.529920 12 6 0 0.401316 2.682848 1.390543 13 1 0 1.229913 3.177203 1.922332 14 6 0 -0.505196 1.908719 2.109311 15 1 0 -0.371769 1.782921 3.192764 16 1 0 -1.539727 1.782636 1.754536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394069 0.000000 3 H 1.099929 2.158624 0.000000 4 H 1.100404 2.158798 1.856969 0.000000 5 H 2.158806 1.100380 3.093980 2.474458 0.000000 6 H 2.158665 1.099738 2.474850 3.093844 1.856994 7 H 2.384023 2.937438 3.075572 2.357004 3.282893 8 C 2.100000 2.888897 2.412346 2.398648 3.568588 9 H 2.559676 3.675447 2.556682 2.613764 4.379058 10 C 2.712595 3.048489 2.793631 3.422855 3.891721 11 H 3.447527 3.912334 3.189004 4.185095 4.856099 12 C 3.048334 2.712700 3.351979 3.892425 3.422517 13 H 3.911862 3.447661 4.029017 4.856395 4.185126 14 C 2.889225 2.100000 3.578374 3.570064 2.398242 15 H 3.675699 2.559751 4.345454 4.380362 2.613860 16 H 2.937167 2.382958 3.831851 3.284120 2.355117 6 7 8 9 10 6 H 0.000000 7 H 3.832043 0.000000 8 C 3.578305 1.100984 0.000000 9 H 4.345711 1.852637 1.098889 0.000000 10 C 3.352245 2.170696 1.392061 2.157506 0.000000 11 H 4.029983 3.105583 2.157540 2.474300 1.101715 12 C 2.793015 2.765248 2.419990 3.402966 1.387560 13 H 3.188431 3.851107 3.402957 4.285001 2.148637 14 C 2.410871 2.680212 2.823873 3.911689 2.419862 15 H 2.554984 3.739647 3.911684 4.990933 3.403031 16 H 3.073443 2.113754 2.679290 3.738868 2.764374 11 12 13 14 15 11 H 0.000000 12 C 2.148532 0.000000 13 H 2.452253 1.101708 0.000000 14 C 3.402819 1.392001 2.157456 0.000000 15 H 4.285135 2.157668 2.474551 1.098862 0.000000 16 H 3.850249 2.170373 3.105460 1.100916 1.852735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450815 0.696378 -0.250059 2 6 0 -1.450289 -0.697691 -0.249303 3 1 0 -1.322079 1.236195 -1.199726 4 1 0 -2.020428 1.236760 0.520925 5 1 0 -2.018523 -1.237696 0.522928 6 1 0 -1.320763 -1.238654 -1.197989 7 1 0 0.108106 1.057141 1.517194 8 6 0 0.371776 1.412038 0.508883 9 1 0 0.264613 2.495524 0.360120 10 6 0 1.261548 0.694398 -0.285557 11 1 0 1.862883 1.227119 -1.039466 12 6 0 1.262160 -0.693162 -0.285914 13 1 0 1.863730 -1.225133 -1.040155 14 6 0 0.373346 -1.411834 0.508559 15 1 0 0.267058 -2.495408 0.360003 16 1 0 0.109050 -1.056613 1.516518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3871114 3.8554918 2.4531581 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 124.8873507109 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= 0.699D+00 DiagD=T ESCF= 9.160622 Diff= 0.482D+01 RMSDP= 0.243D+00. It= 2 PL= 0.537D-01 DiagD=T ESCF= 3.457523 Diff=-0.570D+01 RMSDP= 0.624D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 3.066587 Diff=-0.391D+00 RMSDP= 0.266D-02. It= 4 PL= 0.888D-03 DiagD=F ESCF= 3.016738 Diff=-0.498D-01 RMSDP= 0.535D-03. It= 5 PL= 0.478D-03 DiagD=F ESCF= 3.027961 Diff= 0.112D-01 RMSDP= 0.386D-03. 3-point extrapolation. It= 6 PL= 0.310D-03 DiagD=F ESCF= 3.027214 Diff=-0.748D-03 RMSDP= 0.638D-03. It= 7 PL= 0.107D-02 DiagD=F ESCF= 3.026023 Diff=-0.119D-02 RMSDP= 0.528D-03. It= 8 PL= 0.442D-03 DiagD=F ESCF= 3.028056 Diff= 0.203D-02 RMSDP= 0.394D-03. It= 9 PL= 0.285D-03 DiagD=F ESCF= 3.027284 Diff=-0.772D-03 RMSDP= 0.742D-03. It= 10 PL= 0.571D-04 DiagD=F ESCF= 3.025484 Diff=-0.180D-02 RMSDP= 0.119D-03. 4-point extrapolation. It= 11 PL= 0.393D-04 DiagD=F ESCF= 3.026342 Diff= 0.858D-03 RMSDP= 0.913D-04. It= 12 PL= 0.674D-04 DiagD=F ESCF= 3.026262 Diff=-0.803D-04 RMSDP= 0.406D-03. It= 13 PL= 0.336D-04 DiagD=F ESCF= 3.025734 Diff=-0.528D-03 RMSDP= 0.585D-04. It= 14 PL= 0.184D-04 DiagD=F ESCF= 3.026267 Diff= 0.533D-03 RMSDP= 0.440D-04. 3-point extrapolation. It= 15 PL= 0.128D-04 DiagD=F ESCF= 3.026257 Diff=-0.960D-05 RMSDP= 0.105D-03. It= 16 PL= 0.489D-04 DiagD=F ESCF= 3.026252 Diff=-0.509D-05 RMSDP= 0.517D-04. It= 17 PL= 0.147D-04 DiagD=F ESCF= 3.026262 Diff= 0.998D-05 RMSDP= 0.392D-04. It= 18 PL= 0.120D-04 DiagD=F ESCF= 3.026255 Diff=-0.761D-05 RMSDP= 0.113D-03. It= 19 PL= 0.384D-05 DiagD=F ESCF= 3.026218 Diff=-0.368D-04 RMSDP= 0.273D-05. It= 20 PL= 0.234D-05 DiagD=F ESCF= 3.026244 Diff= 0.264D-04 RMSDP= 0.217D-05. 3-point extrapolation. It= 21 PL= 0.138D-05 DiagD=F ESCF= 3.026244 Diff=-0.235D-07 RMSDP= 0.423D-05. It= 22 PL= 0.480D-05 DiagD=F ESCF= 3.026244 Diff=-0.214D-07 RMSDP= 0.272D-05. It= 23 PL= 0.179D-05 DiagD=F ESCF= 3.026244 Diff= 0.392D-07 RMSDP= 0.205D-05. It= 24 PL= 0.121D-05 DiagD=F ESCF= 3.026244 Diff=-0.208D-07 RMSDP= 0.447D-05. It= 25 PL= 0.262D-06 DiagD=F ESCF= 3.026244 Diff=-0.624D-07 RMSDP= 0.483D-06. 4-point extrapolation. It= 26 PL= 0.149D-06 DiagD=F ESCF= 3.026244 Diff= 0.356D-07 RMSDP= 0.370D-06. It= 27 PL= 0.190D-06 DiagD=F ESCF= 3.026244 Diff= 0.669D-09 RMSDP= 0.184D-05. It= 28 PL= 0.109D-06 DiagD=F ESCF= 3.026244 Diff=-0.116D-07 RMSDP= 0.241D-06. It= 29 PL= 0.873D-07 DiagD=F ESCF= 3.026244 Diff= 0.971D-08 RMSDP= 0.181D-06. 3-point extrapolation. It= 30 PL= 0.553D-07 DiagD=F ESCF= 3.026244 Diff=-0.156D-09 RMSDP= 0.376D-06. It= 31 PL= 0.203D-06 DiagD=F ESCF= 3.026244 Diff=-0.133D-09 RMSDP= 0.222D-06. It= 32 PL= 0.712D-07 DiagD=F ESCF= 3.026244 Diff= 0.241D-09 RMSDP= 0.168D-06. It= 33 PL= 0.517D-07 DiagD=F ESCF= 3.026244 Diff=-0.146D-09 RMSDP= 0.363D-06. It= 34 PL= 0.398D-07 DiagD=F ESCF= 3.026244 Diff=-0.401D-09 RMSDP= 0.416D-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= 9 J= 2 Difference= 6.3012982141D-05 Max difference between analytic and numerical forces: I= 29 Difference= 9.1398007813D-05 Energy= 0.111214599147 NIter= 35. Dipole moment= -0.221839 -0.000106 0.044217 ********************************************************************** 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 -- -1.36289 -1.16800 -1.10118 -0.89290 -0.80991 Alpha occ. eigenvalues -- -0.68324 -0.61723 -0.58314 -0.52908 -0.50914 Alpha occ. eigenvalues -- -0.49546 -0.47094 -0.45575 -0.43831 -0.42495 Alpha occ. eigenvalues -- -0.32447 -0.32417 Alpha virt. eigenvalues -- 0.02503 0.03226 0.10788 0.15401 0.15552 Alpha virt. eigenvalues -- 0.16269 0.16423 0.16916 0.17017 0.18746 Alpha virt. eigenvalues -- 0.18842 0.19136 0.20396 0.20428 0.20503 Alpha virt. eigenvalues -- 0.21950 0.22249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207219 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207288 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.893938 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897094 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897095 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893885 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891460 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.167343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.899002 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165274 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878651 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165220 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878641 0.000000 0.000000 0.000000 14 C 0.000000 4.167484 0.000000 0.000000 15 H 0.000000 0.000000 0.898937 0.000000 16 H 0.000000 0.000000 0.000000 0.891468 Mulliken atomic charges: 1 1 C -0.207219 2 C -0.207288 3 H 0.106062 4 H 0.102906 5 H 0.102905 6 H 0.106115 7 H 0.108540 8 C -0.167343 9 H 0.100998 10 C -0.165274 11 H 0.121349 12 C -0.165220 13 H 0.121359 14 C -0.167484 15 H 0.101063 16 H 0.108532 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001749 2 C 0.001731 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.042195 9 H 0.000000 10 C -0.043925 11 H 0.000000 12 C -0.043862 13 H 0.000000 14 C 0.042111 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.112394 2 C -0.112672 3 H 0.045627 4 H 0.056508 5 H 0.056509 6 H 0.045739 7 H 0.040871 8 C -0.030941 9 H 0.060011 10 C -0.161336 11 H 0.101739 12 C -0.161062 13 H 0.101743 14 C -0.031251 15 H 0.060112 16 H 0.040877 Sum of APT charges= 0.00008 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010259 2 C -0.010424 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.069941 9 H 0.000000 10 C -0.059598 11 H 0.000000 12 C -0.059319 13 H 0.000000 14 C 0.069738 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 -0.002778501 0.010608808 -0.004078390 2 6 -0.002846026 0.010659920 0.004037552 3 1 -0.000068752 0.000037457 0.000032099 4 1 -0.000005818 0.000021498 0.000010575 5 1 0.000005381 -0.000033732 -0.000006586 6 1 0.000051105 -0.000036111 0.000007834 7 1 0.000069246 -0.000005079 0.000010265 8 6 0.002779750 -0.010700332 0.003968605 9 1 -0.000009375 0.000004736 -0.000010070 10 6 0.000052051 0.000034306 0.000056816 11 1 -0.000005375 -0.000011196 -0.000014099 12 6 0.000046001 0.000070558 -0.000054429 13 1 -0.000004250 0.000005650 0.000001110 14 6 0.002734653 -0.010704885 -0.003994417 15 1 -0.000004058 0.000013486 0.000009737 16 1 -0.000016032 0.000034916 0.000023397 ------------------------------------------------------------------- Cartesian Forces: Max 0.010704885 RMS 0.003388018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004410801 RMS 0.001312272 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08158 0.00564 0.01029 0.01356 0.01707 Eigenvalues --- 0.02075 0.02401 0.02544 0.02584 0.02673 Eigenvalues --- 0.02768 0.02838 0.03011 0.03111 0.03275 Eigenvalues --- 0.07944 0.09274 0.09580 0.09878 0.10087 Eigenvalues --- 0.11312 0.11630 0.12330 0.12585 0.12590 Eigenvalues --- 0.14217 0.15521 0.18607 0.33507 0.33932 Eigenvalues --- 0.34495 0.34651 0.34946 0.35651 0.35792 Eigenvalues --- 0.36341 0.36426 0.37852 0.43454 0.61818 Eigenvalues --- 0.64380 0.751871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16110 -0.01101 -0.01085 0.09731 0.40208 R6 R7 R8 R9 R10 1 0.19046 0.13897 -0.01081 -0.01091 0.13889 R11 R12 R13 R14 R15 1 0.40220 0.19080 0.09714 0.07993 0.08032 R16 R17 R18 R19 R20 1 0.08041 0.07954 -0.01393 -0.02139 -0.14217 R21 R22 R23 R24 R25 1 0.00371 0.12239 0.00367 -0.14213 -0.02144 R26 A1 A2 A3 A4 1 -0.01388 0.07352 0.07333 -0.01148 0.07317 A5 A6 A7 A8 A9 1 0.07328 -0.01156 -0.00513 0.06746 0.06548 A10 A11 A12 A13 A14 1 0.00939 0.03908 -0.04918 -0.04918 0.03906 A15 A16 A17 A18 D1 1 0.00941 0.06554 0.06728 -0.00524 -0.29502 D2 D3 D4 D5 D6 1 0.00009 0.00002 0.29513 -0.21050 -0.20081 D7 D8 D9 D10 D11 1 0.10294 0.11263 -0.00413 0.00000 0.00000 D12 D13 D14 D15 D16 1 0.00413 -0.11274 0.20079 -0.10305 0.21047 RFO step: Lambda0=1.083557057D-03 Lambda=-3.02120212D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01742397 RMS(Int)= 0.00037105 Iteration 2 RMS(Cart)= 0.00035281 RMS(Int)= 0.00018961 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00018961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63441 0.00071 0.00000 -0.02072 -0.02071 2.61370 R2 2.07856 0.00061 0.00000 -0.00067 -0.00067 2.07789 R3 2.07946 0.00064 0.00000 -0.00044 -0.00044 2.07902 R4 4.50515 -0.00170 0.00000 -0.02785 -0.02784 4.47731 R5 3.96843 -0.00438 0.00000 0.03295 0.03290 4.00133 R6 4.83709 -0.00197 0.00000 0.02751 0.02754 4.86463 R7 5.12606 -0.00165 0.00000 -0.00507 -0.00506 5.12101 R8 2.07942 0.00064 0.00000 -0.00040 -0.00040 2.07902 R9 2.07820 0.00069 0.00000 -0.00030 -0.00030 2.07790 R10 5.12626 -0.00164 0.00000 -0.00515 -0.00513 5.12113 R11 3.96843 -0.00441 0.00000 0.03326 0.03321 4.00163 R12 4.83723 -0.00198 0.00000 0.02775 0.02778 4.86501 R13 4.50314 -0.00166 0.00000 -0.02578 -0.02576 4.47738 R14 4.55867 -0.00138 0.00000 -0.01892 -0.01892 4.53975 R15 4.53279 -0.00134 0.00000 -0.01633 -0.01633 4.51646 R16 4.53202 -0.00131 0.00000 -0.01533 -0.01533 4.51669 R17 4.55589 -0.00131 0.00000 -0.01617 -0.01617 4.53972 R18 2.08056 0.00075 0.00000 -0.00053 -0.00054 2.08002 R19 2.07660 0.00118 0.00000 0.00001 -0.00001 2.07659 R20 2.63061 0.00076 0.00000 -0.01900 -0.01901 2.61160 R21 2.08194 0.00000 0.00000 0.00021 0.00021 2.08215 R22 2.62211 -0.00068 0.00000 0.01763 0.01763 2.63973 R23 2.08193 0.00000 0.00000 0.00022 0.00022 2.08215 R24 2.63050 0.00083 0.00000 -0.01890 -0.01891 2.61159 R25 2.07655 0.00119 0.00000 0.00006 0.00004 2.07659 R26 2.08043 0.00079 0.00000 -0.00040 -0.00041 2.08002 A1 2.08426 -0.00069 0.00000 0.01039 0.00993 2.09419 A2 2.08391 -0.00067 0.00000 0.01032 0.00986 2.09377 A3 2.00921 0.00038 0.00000 0.00307 0.00256 2.01177 A4 2.08395 -0.00067 0.00000 0.01028 0.00984 2.09380 A5 2.08458 -0.00069 0.00000 0.01005 0.00962 2.09420 A6 2.00956 0.00037 0.00000 0.00272 0.00224 2.01180 A7 2.00254 0.00021 0.00000 -0.00007 -0.00045 2.00209 A8 2.10546 -0.00050 0.00000 0.01130 0.01095 2.11641 A9 2.08676 -0.00085 0.00000 0.00761 0.00727 2.09403 A10 2.08303 0.00047 0.00000 0.00508 0.00507 2.08810 A11 2.11292 -0.00100 0.00000 0.00154 0.00151 2.11442 A12 2.07501 0.00052 0.00000 -0.00823 -0.00823 2.06678 A13 2.07519 0.00049 0.00000 -0.00841 -0.00842 2.06678 A14 2.11281 -0.00097 0.00000 0.00166 0.00162 2.11443 A15 2.08299 0.00048 0.00000 0.00512 0.00511 2.08810 A16 2.08714 -0.00089 0.00000 0.00725 0.00692 2.09407 A17 2.10511 -0.00045 0.00000 0.01164 0.01131 2.11642 A18 2.00284 0.00020 0.00000 -0.00037 -0.00075 2.00209 D1 -2.64186 0.00208 0.00000 -0.05206 -0.05223 -2.69409 D2 0.00045 -0.00001 0.00000 -0.00031 -0.00031 0.00014 D3 -0.00123 0.00002 0.00000 0.00119 0.00120 -0.00003 D4 2.64108 -0.00207 0.00000 0.05294 0.05311 2.69420 D5 -2.65669 0.00133 0.00000 -0.05956 -0.05966 -2.71635 D6 0.65415 0.00133 0.00000 -0.04777 -0.04782 0.60633 D7 0.02257 -0.00140 0.00000 -0.01318 -0.01312 0.00946 D8 -2.94977 -0.00140 0.00000 -0.00139 -0.00128 -2.95105 D9 2.97288 0.00000 0.00000 -0.01025 -0.01021 2.96267 D10 -0.00043 0.00000 0.00000 0.00042 0.00042 -0.00001 D11 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00001 D12 -2.97354 0.00000 0.00000 0.01090 0.01087 -2.96267 D13 2.95028 0.00141 0.00000 0.00082 0.00071 2.95099 D14 -0.65274 -0.00136 0.00000 0.04642 0.04647 -0.60627 D15 -0.02229 0.00141 0.00000 0.01282 0.01276 -0.00953 D16 2.65788 -0.00135 0.00000 0.05842 0.05852 2.71640 Item Value Threshold Converged? Maximum Force 0.004411 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.044163 0.001800 NO RMS Displacement 0.017390 0.001200 NO Predicted change in Energy= 3.958288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004482 -0.004822 0.005505 2 6 0 0.005058 -0.004760 1.388614 3 1 0 0.956206 0.023370 -0.544485 4 1 0 -0.842404 -0.442579 -0.543614 5 1 0 -0.841369 -0.442435 1.938501 6 1 0 0.957235 0.023613 1.937819 7 1 0 -1.536441 1.759607 -0.349296 8 6 0 -0.510790 1.918023 -0.716015 9 1 0 -0.385314 1.788242 -1.799972 10 6 0 0.397139 2.676491 -0.001649 11 1 0 1.239250 3.155543 -0.526414 12 6 0 0.397747 2.676613 1.395238 13 1 0 1.240313 3.155763 1.919179 14 6 0 -0.509559 1.918289 2.110534 15 1 0 -0.383135 1.788638 3.194393 16 1 0 -1.535515 1.759762 1.744720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383109 0.000000 3 H 1.099574 2.154610 0.000000 4 H 1.100171 2.154850 1.857985 0.000000 5 H 2.154865 1.100170 3.100559 2.482114 0.000000 6 H 2.154620 1.099578 2.482304 3.100571 1.858004 7 H 2.369290 2.917112 3.043995 2.317125 3.250558 8 C 2.117410 2.897008 2.402334 2.390006 3.567562 9 H 2.574250 3.678903 2.547685 2.600755 4.377224 10 C 2.709920 3.045597 2.765190 3.399821 3.876310 11 H 3.434458 3.895906 3.144988 4.156929 4.832208 12 C 3.045670 2.709983 3.333781 3.876400 3.399854 13 H 3.895988 3.434568 3.995277 4.832299 4.157019 14 C 2.897195 2.117573 3.576074 3.567769 2.390128 15 H 3.679096 2.574453 4.346172 4.377436 2.600948 16 H 2.917227 2.369328 3.803181 3.250719 2.317123 6 7 8 9 10 6 H 0.000000 7 H 3.803024 0.000000 8 C 3.575853 1.100699 0.000000 9 H 4.345968 1.852127 1.098886 0.000000 10 C 3.333618 2.168009 1.382001 2.152948 0.000000 11 H 3.995118 3.111988 2.151754 2.476019 1.101826 12 C 2.765110 2.761409 2.420390 3.407603 1.396887 13 H 3.144972 3.847803 3.397441 4.283090 2.151796 14 C 2.402314 2.670286 2.826549 3.914640 2.420390 15 H 2.547722 3.726752 3.914630 4.994366 3.407608 16 H 3.043896 2.094016 2.670267 3.726743 2.761403 11 12 13 14 15 11 H 0.000000 12 C 2.151801 0.000000 13 H 2.445593 1.101824 0.000000 14 C 3.397444 1.381994 2.151746 0.000000 15 H 4.283103 2.152960 2.476042 1.098883 0.000000 16 H 3.847801 2.168007 3.111989 1.100698 1.852124 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455245 0.690748 -0.252121 2 6 0 -1.454449 -0.692361 -0.252125 3 1 0 -1.301709 1.240431 -1.191981 4 1 0 -2.001408 1.239923 0.529218 5 1 0 -1.999948 -1.242191 0.529214 6 1 0 -1.300151 -1.241872 -1.191967 7 1 0 0.089753 1.046995 1.508449 8 6 0 0.382232 1.413452 0.512605 9 1 0 0.269667 2.497298 0.370632 10 6 0 1.254441 0.699178 -0.286764 11 1 0 1.840395 1.223910 -1.058343 12 6 0 1.255307 -0.697709 -0.286787 13 1 0 1.841917 -1.221683 -1.058380 14 6 0 0.384004 -1.413097 0.512562 15 1 0 0.272725 -2.497066 0.370542 16 1 0 0.091025 -1.047020 1.508397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789004 3.8612206 2.4566061 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 125.0316010673 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= 8.817064 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.445345 Diff=-0.537D+01 RMSDP= 0.595D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.081543 Diff=-0.364D+00 RMSDP= 0.277D-02. It= 4 PL= 0.127D-02 DiagD=F ESCF= 3.029354 Diff=-0.522D-01 RMSDP= 0.688D-03. It= 5 PL= 0.537D-03 DiagD=F ESCF= 3.040447 Diff= 0.111D-01 RMSDP= 0.506D-03. 3-point extrapolation. It= 6 PL= 0.280D-03 DiagD=F ESCF= 3.039165 Diff=-0.128D-02 RMSDP= 0.708D-03. It= 7 PL= 0.103D-02 DiagD=F ESCF= 3.034467 Diff=-0.470D-02 RMSDP= 0.813D-03. It= 8 PL= 0.439D-03 DiagD=F ESCF= 3.041810 Diff= 0.734D-02 RMSDP= 0.610D-03. It= 9 PL= 0.282D-03 DiagD=F ESCF= 3.039963 Diff=-0.185D-02 RMSDP= 0.973D-03. 3-point extrapolation. It= 10 PL= 0.101D-03 DiagD=F ESCF= 3.036680 Diff=-0.328D-02 RMSDP= 0.226D-03. It= 11 PL= 0.917D-04 DiagD=F ESCF= 3.038137 Diff= 0.146D-02 RMSDP= 0.154D-03. It= 12 PL= 0.449D-04 DiagD=F ESCF= 3.037650 Diff=-0.487D-03 RMSDP= 0.231D-03. It= 13 PL= 0.233D-04 DiagD=F ESCF= 3.037461 Diff=-0.189D-03 RMSDP= 0.612D-04. 4-point extrapolation. It= 14 PL= 0.169D-04 DiagD=F ESCF= 3.037516 Diff= 0.552D-04 RMSDP= 0.463D-04. It= 15 PL= 0.226D-04 DiagD=F ESCF= 3.037505 Diff=-0.111D-04 RMSDP= 0.281D-03. It= 16 PL= 0.162D-04 DiagD=F ESCF= 3.037286 Diff=-0.219D-03 RMSDP= 0.412D-04. It= 17 PL= 0.125D-04 DiagD=F ESCF= 3.037502 Diff= 0.216D-03 RMSDP= 0.313D-04. 3-point extrapolation. It= 18 PL= 0.878D-05 DiagD=F ESCF= 3.037498 Diff=-0.485D-05 RMSDP= 0.915D-04. It= 19 PL= 0.385D-04 DiagD=F ESCF= 3.037496 Diff=-0.166D-05 RMSDP= 0.353D-04. It= 20 PL= 0.101D-04 DiagD=F ESCF= 3.037499 Diff= 0.341D-05 RMSDP= 0.267D-04. It= 21 PL= 0.740D-05 DiagD=F ESCF= 3.037496 Diff=-0.353D-05 RMSDP= 0.817D-04. It= 22 PL= 0.303D-06 DiagD=F ESCF= 3.037477 Diff=-0.188D-04 RMSDP= 0.421D-06. It= 23 PL= 0.676D-06 DiagD=F ESCF= 3.037491 Diff= 0.141D-04 RMSDP= 0.328D-06. It= 24 PL= 0.293D-06 DiagD=F ESCF= 3.037491 Diff=-0.556D-09 RMSDP= 0.387D-06. It= 25 PL= 0.832D-07 DiagD=F ESCF= 3.037491 Diff=-0.582D-09 RMSDP= 0.133D-06. It= 26 PL= 0.658D-07 DiagD=F ESCF= 3.037491 Diff= 0.896D-10 RMSDP= 0.101D-06. 3-point extrapolation. It= 27 PL= 0.434D-07 DiagD=F ESCF= 3.037491 Diff=-0.472D-10 RMSDP= 0.178D-06. It= 28 PL= 0.149D-06 DiagD=F ESCF= 3.037491 Diff=-0.642D-10 RMSDP= 0.133D-06. It= 29 PL= 0.552D-07 DiagD=F ESCF= 3.037491 Diff= 0.105D-09 RMSDP= 0.100D-06. It= 30 PL= 0.402D-07 DiagD=F ESCF= 3.037491 Diff=-0.437D-10 RMSDP= 0.259D-06. It= 31 PL= 0.221D-07 DiagD=F ESCF= 3.037491 Diff=-0.198D-09 RMSDP= 0.170D-07. Energy= 0.111627925031 NIter= 32. Dipole moment= -0.216237 -0.000105 0.049152 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164839 0.000438744 -0.000579323 2 6 -0.000158998 0.000443919 0.000587835 3 1 0.000052914 -0.000009326 -0.000029697 4 1 -0.000030693 -0.000062725 -0.000029258 5 1 -0.000028768 -0.000059266 0.000028282 6 1 0.000049382 -0.000015042 0.000027447 7 1 -0.000049407 0.000050151 0.000035963 8 6 -0.000091845 -0.000694344 -0.000225528 9 1 0.000003166 0.000022636 -0.000040764 10 6 0.000322497 0.000173597 0.000060914 11 1 -0.000043964 0.000082613 -0.000015573 12 6 0.000320894 0.000172041 -0.000059720 13 1 -0.000041952 0.000083066 0.000016723 14 6 -0.000094134 -0.000698289 0.000217802 15 1 0.000004980 0.000021936 0.000040300 16 1 -0.000049233 0.000050289 -0.000035403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698289 RMS 0.000229821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000570538 RMS 0.000140277 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.07853 0.00564 0.01029 0.01356 0.01671 Eigenvalues --- 0.02075 0.02401 0.02516 0.02583 0.02690 Eigenvalues --- 0.02768 0.02838 0.03000 0.03111 0.03274 Eigenvalues --- 0.07943 0.09273 0.09584 0.09876 0.10084 Eigenvalues --- 0.11311 0.11629 0.12330 0.12585 0.12588 Eigenvalues --- 0.14216 0.15524 0.18604 0.33504 0.33929 Eigenvalues --- 0.34494 0.34650 0.34946 0.35649 0.35790 Eigenvalues --- 0.36340 0.36425 0.37849 0.43495 0.61827 Eigenvalues --- 0.64377 0.753091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15745 -0.01017 -0.01020 0.09924 0.40254 R6 R7 R8 R9 R10 1 0.19375 0.14332 -0.01018 -0.01014 0.14326 R11 R12 R13 R14 R15 1 0.40247 0.19385 0.09893 0.08104 0.08284 R16 R17 R18 R19 R20 1 0.08275 0.08055 -0.01327 -0.02136 -0.13914 R21 R22 R23 R24 R25 1 0.00370 0.12300 0.00368 -0.13912 -0.02137 R26 A1 A2 A3 A4 1 -0.01325 0.06751 0.06781 -0.01683 0.06777 A5 A6 A7 A8 A9 1 0.06744 -0.01676 -0.00875 0.06062 0.06102 A10 A11 A12 A13 A14 1 0.00904 0.04028 -0.04956 -0.04955 0.04026 A15 A16 A17 A18 D1 1 0.00905 0.06107 0.06054 -0.00875 -0.29614 D2 D3 D4 D5 D6 1 0.00000 -0.00004 0.29609 -0.20719 -0.20043 D7 D8 D9 D10 D11 1 0.10759 0.11435 -0.00090 -0.00002 -0.00001 D12 D13 D14 D15 D16 1 0.00088 -0.11431 0.20052 -0.10756 0.20727 RFO step: Lambda0=4.483266680D-06 Lambda=-2.55959808D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114943 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61370 0.00057 0.00000 -0.00029 -0.00029 2.61341 R2 2.07789 0.00011 0.00000 0.00007 0.00007 2.07797 R3 2.07902 0.00009 0.00000 0.00005 0.00005 2.07908 R4 4.47731 -0.00007 0.00000 -0.00067 -0.00067 4.47664 R5 4.00133 -0.00021 0.00000 0.00335 0.00335 4.00467 R6 4.86463 0.00004 0.00000 0.00378 0.00378 4.86841 R7 5.12101 -0.00002 0.00000 0.00279 0.00279 5.12380 R8 2.07902 0.00009 0.00000 0.00006 0.00006 2.07908 R9 2.07790 0.00010 0.00000 0.00007 0.00007 2.07797 R10 5.12113 -0.00001 0.00000 0.00263 0.00263 5.12376 R11 4.00163 -0.00021 0.00000 0.00295 0.00295 4.00458 R12 4.86501 0.00003 0.00000 0.00334 0.00334 4.86835 R13 4.47738 -0.00007 0.00000 -0.00080 -0.00080 4.47658 R14 4.53975 -0.00009 0.00000 -0.00007 -0.00007 4.53969 R15 4.51646 -0.00006 0.00000 0.00138 0.00138 4.51784 R16 4.51669 -0.00006 0.00000 0.00110 0.00110 4.51779 R17 4.53972 -0.00009 0.00000 -0.00010 -0.00010 4.53962 R18 2.08002 0.00008 0.00000 0.00009 0.00009 2.08011 R19 2.07659 0.00002 0.00000 -0.00002 -0.00002 2.07658 R20 2.61160 0.00049 0.00000 -0.00020 -0.00020 2.61141 R21 2.08215 0.00001 0.00000 0.00001 0.00001 2.08216 R22 2.63973 0.00025 0.00000 0.00099 0.00099 2.64073 R23 2.08215 0.00001 0.00000 0.00001 0.00001 2.08216 R24 2.61159 0.00049 0.00000 -0.00018 -0.00018 2.61141 R25 2.07659 0.00002 0.00000 -0.00001 -0.00001 2.07658 R26 2.08002 0.00008 0.00000 0.00009 0.00009 2.08011 A1 2.09419 -0.00005 0.00000 0.00034 0.00034 2.09453 A2 2.09377 -0.00003 0.00000 0.00043 0.00043 2.09420 A3 2.01177 0.00002 0.00000 0.00020 0.00020 2.01197 A4 2.09380 -0.00003 0.00000 0.00040 0.00040 2.09420 A5 2.09420 -0.00005 0.00000 0.00032 0.00032 2.09452 A6 2.01180 0.00002 0.00000 0.00017 0.00017 2.01197 A7 2.00209 0.00003 0.00000 0.00055 0.00055 2.00263 A8 2.11641 -0.00009 0.00000 -0.00027 -0.00027 2.11614 A9 2.09403 0.00002 0.00000 0.00030 0.00030 2.09433 A10 2.08810 -0.00003 0.00000 0.00007 0.00007 2.08817 A11 2.11442 0.00007 0.00000 0.00061 0.00061 2.11503 A12 2.06678 -0.00003 0.00000 -0.00040 -0.00040 2.06638 A13 2.06678 -0.00003 0.00000 -0.00040 -0.00040 2.06638 A14 2.11443 0.00007 0.00000 0.00060 0.00060 2.11503 A15 2.08810 -0.00003 0.00000 0.00007 0.00007 2.08817 A16 2.09407 0.00002 0.00000 0.00026 0.00026 2.09432 A17 2.11642 -0.00009 0.00000 -0.00029 -0.00029 2.11613 A18 2.00209 0.00003 0.00000 0.00054 0.00054 2.00263 D1 -2.69409 0.00016 0.00000 -0.00247 -0.00247 -2.69656 D2 0.00014 0.00000 0.00000 -0.00016 -0.00016 -0.00002 D3 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D4 2.69420 -0.00017 0.00000 0.00236 0.00236 2.69656 D5 -2.71635 0.00012 0.00000 0.00005 0.00005 -2.71629 D6 0.60633 0.00008 0.00000 -0.00170 -0.00170 0.60464 D7 0.00946 0.00002 0.00000 0.00178 0.00178 0.01124 D8 -2.95105 -0.00002 0.00000 0.00004 0.00004 -2.95101 D9 2.96267 0.00004 0.00000 0.00177 0.00177 2.96444 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 -2.96267 -0.00004 0.00000 -0.00175 -0.00175 -2.96442 D13 2.95099 0.00002 0.00000 0.00005 0.00005 2.95104 D14 -0.60627 -0.00008 0.00000 0.00161 0.00161 -0.60466 D15 -0.00953 -0.00002 0.00000 -0.00168 -0.00168 -0.01121 D16 2.71640 -0.00012 0.00000 -0.00012 -0.00012 2.71628 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.003190 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy= 9.619805D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004108 -0.006174 0.005639 2 6 0 0.004700 -0.006077 1.388594 3 1 0 0.955641 0.023067 -0.544705 4 1 0 -0.843207 -0.442660 -0.543886 5 1 0 -0.842138 -0.442507 1.938901 6 1 0 0.956711 0.023219 1.938113 7 1 0 -1.535595 1.758718 -0.349777 8 6 0 -0.510274 1.918444 -0.716988 9 1 0 -0.384545 1.788908 -1.800935 10 6 0 0.397250 2.676558 -0.001934 11 1 0 1.238694 3.157231 -0.526298 12 6 0 0.397863 2.676634 1.395479 13 1 0 1.239763 3.157371 1.919053 14 6 0 -0.509030 1.918590 2.111413 15 1 0 -0.382361 1.789200 3.195269 16 1 0 -1.534676 1.758835 1.745117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382956 0.000000 3 H 1.099613 2.154712 0.000000 4 H 1.100200 2.155002 1.858160 0.000000 5 H 2.154999 1.100201 3.101140 2.482787 0.000000 6 H 2.154710 1.099615 2.482818 3.101140 1.858161 7 H 2.368934 2.917010 3.042489 2.315846 3.250280 8 C 2.119181 2.898699 2.402299 2.390736 3.569029 9 H 2.576253 3.680568 2.548020 2.602007 4.378924 10 C 2.711396 3.046998 2.765396 3.400289 3.877046 11 H 3.437193 3.898215 3.146974 4.158586 4.833755 12 C 3.046992 2.711377 3.334194 3.877033 3.400287 13 H 3.898206 3.437175 3.996835 4.833741 4.158584 14 C 2.898674 2.119134 3.576762 3.569003 2.390711 15 H 3.680553 2.576220 4.347054 4.378911 2.601994 16 H 2.917002 2.368904 3.802349 3.250269 2.315830 6 7 8 9 10 6 H 0.000000 7 H 3.802366 0.000000 8 C 3.576798 1.100745 0.000000 9 H 4.347080 1.852481 1.098876 0.000000 10 C 3.334214 2.167790 1.381897 2.153028 0.000000 11 H 3.996857 3.111861 2.151708 2.476270 1.101832 12 C 2.765389 2.761657 2.421174 3.408413 1.397413 13 H 3.146965 3.847912 3.397982 4.283617 2.152022 14 C 2.402261 2.671488 2.828400 3.916475 2.421176 15 H 2.547988 3.728033 3.916480 4.996204 3.408416 16 H 3.042469 2.094894 2.671485 3.728028 2.761655 11 12 13 14 15 11 H 0.000000 12 C 2.152022 0.000000 13 H 2.445352 1.101831 0.000000 14 C 3.397983 1.381900 2.151710 0.000000 15 H 4.283619 2.153028 2.476268 1.098877 0.000000 16 H 3.847911 2.167789 3.111858 1.100746 1.852482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455933 -0.691604 -0.252064 2 6 0 1.456049 0.691352 -0.252047 3 1 0 1.300874 -1.241513 -1.191589 4 1 0 2.000626 -1.241577 0.529778 5 1 0 2.000854 1.241210 0.529801 6 1 0 1.301102 1.241305 -1.191567 7 1 0 -0.089682 -1.047448 1.507565 8 6 0 -0.383807 -1.414171 0.512254 9 1 0 -0.272282 -2.498081 0.370020 10 6 0 -1.255234 -0.698593 -0.286621 11 1 0 -1.843174 -1.222504 -1.057255 12 6 0 -1.255098 0.698820 -0.286621 13 1 0 -1.842941 1.222847 -1.057250 14 6 0 -0.383524 1.414229 0.512250 15 1 0 -0.271813 2.498123 0.370032 16 1 0 -0.089481 1.047446 1.507565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766315 3.8582514 2.4541481 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 125.0031438604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.606856 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.438D-01 DiagD=T ESCF= 19.891151 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.240D-01 DiagD=F ESCF= 5.991555 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.595D-02 DiagD=F ESCF= -0.977331 Diff=-0.697D+01 RMSDP= 0.722D-02. It= 5 PL= 0.491D-02 DiagD=F ESCF= 3.115019 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050163 Diff=-0.649D-01 RMSDP= 0.176D-02. It= 7 PL= 0.493D-03 DiagD=F ESCF= 3.036560 Diff=-0.136D-01 RMSDP= 0.552D-03. It= 8 PL= 0.162D-03 DiagD=F ESCF= 3.038949 Diff= 0.239D-02 RMSDP= 0.373D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.038302 Diff=-0.647D-03 RMSDP= 0.666D-03. It= 10 PL= 0.671D-04 DiagD=F ESCF= 3.036897 Diff=-0.141D-02 RMSDP= 0.130D-03. It= 11 PL= 0.293D-04 DiagD=F ESCF= 3.037573 Diff= 0.676D-03 RMSDP= 0.717D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037548 Diff=-0.248D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037502 Diff=-0.461D-04 RMSDP= 0.266D-04. 4-point extrapolation. It= 14 PL= 0.590D-05 DiagD=F ESCF= 3.037521 Diff= 0.192D-04 RMSDP= 0.160D-04. It= 15 PL= 0.618D-05 DiagD=F ESCF= 3.037522 Diff= 0.752D-06 RMSDP= 0.607D-04. It= 16 PL= 0.287D-05 DiagD=F ESCF= 3.037509 Diff=-0.127D-04 RMSDP= 0.330D-05. It= 17 PL= 0.541D-05 DiagD=F ESCF= 3.037519 Diff= 0.955D-05 RMSDP= 0.541D-05. It= 18 PL= 0.192D-05 DiagD=F ESCF= 3.037519 Diff=-0.128D-06 RMSDP= 0.657D-05. It= 19 PL= 0.897D-06 DiagD=F ESCF= 3.037518 Diff=-0.150D-06 RMSDP= 0.220D-05. It= 20 PL= 0.548D-06 DiagD=F ESCF= 3.037519 Diff= 0.328D-07 RMSDP= 0.142D-05. 3-point extrapolation. It= 21 PL= 0.373D-06 DiagD=F ESCF= 3.037519 Diff=-0.945D-08 RMSDP= 0.309D-05. It= 22 PL= 0.146D-05 DiagD=F ESCF= 3.037519 Diff=-0.745D-08 RMSDP= 0.153D-05. It= 23 PL= 0.539D-06 DiagD=F ESCF= 3.037519 Diff= 0.144D-07 RMSDP= 0.134D-05. It= 24 PL= 0.356D-06 DiagD=F ESCF= 3.037519 Diff=-0.831D-08 RMSDP= 0.302D-05. It= 25 PL= 0.256D-06 DiagD=F ESCF= 3.037518 Diff=-0.270D-07 RMSDP= 0.353D-06. It= 26 PL= 0.123D-06 DiagD=F ESCF= 3.037518 Diff= 0.170D-07 RMSDP= 0.145D-06. It= 27 PL= 0.475D-07 DiagD=F ESCF= 3.037518 Diff=-0.107D-09 RMSDP= 0.161D-06. It= 28 PL= 0.246D-07 DiagD=F ESCF= 3.037518 Diff=-0.101D-09 RMSDP= 0.580D-07. Energy= 0.111628935269 NIter= 29. Dipole moment= 0.214729 -0.000014 0.049725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017234 0.000033574 -0.000019194 2 6 -0.000015146 0.000030219 0.000019655 3 1 0.000005069 0.000001872 -0.000002772 4 1 -0.000002430 -0.000006963 -0.000001753 5 1 -0.000002104 -0.000006847 0.000001530 6 1 0.000004621 0.000001316 0.000002373 7 1 -0.000000948 -0.000001384 0.000005764 8 6 0.000012994 -0.000036926 -0.000008884 9 1 -0.000003154 0.000004708 -0.000002269 10 6 0.000008028 0.000001789 -0.000010788 11 1 -0.000002575 0.000003574 -0.000000903 12 6 0.000007298 0.000001742 0.000011542 13 1 -0.000002468 0.000003491 0.000000907 14 6 0.000011847 -0.000033201 0.000008318 15 1 -0.000002946 0.000004042 0.000001764 16 1 -0.000000851 -0.000001007 -0.000005291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036926 RMS 0.000012046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022031 RMS 0.000006890 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.07423 0.00564 0.01029 0.01356 0.01674 Eigenvalues --- 0.02075 0.02401 0.02469 0.02583 0.02611 Eigenvalues --- 0.02768 0.02838 0.02919 0.03111 0.03274 Eigenvalues --- 0.07943 0.09272 0.09576 0.09875 0.10084 Eigenvalues --- 0.11301 0.11630 0.12322 0.12577 0.12587 Eigenvalues --- 0.14216 0.15519 0.18604 0.33503 0.33929 Eigenvalues --- 0.34494 0.34650 0.34946 0.35642 0.35790 Eigenvalues --- 0.36340 0.36425 0.37849 0.43493 0.61821 Eigenvalues --- 0.64377 0.752501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15634 -0.00861 -0.00947 0.09680 0.40085 R6 R7 R8 R9 R10 1 0.19357 0.14037 -0.00959 -0.00883 0.14115 R11 R12 R13 R14 R15 1 0.40277 0.19488 0.09757 0.07854 0.08351 R16 R17 R18 R19 R20 1 0.08455 0.07926 -0.01188 -0.02164 -0.13872 R21 R22 R23 R24 R25 1 0.00360 0.12574 0.00361 -0.13894 -0.02172 R26 A1 A2 A3 A4 1 -0.01201 0.06630 0.06808 -0.01699 0.06819 A5 A6 A7 A8 A9 1 0.06655 -0.01686 -0.00866 0.05840 0.06291 A10 A11 A12 A13 A14 1 0.00921 0.04069 -0.05032 -0.05036 0.04068 A15 A16 A17 A18 D1 1 0.00926 0.06315 0.05862 -0.00869 -0.29575 D2 D3 D4 D5 D6 1 0.00079 -0.00046 0.29608 -0.21036 -0.20238 D7 D8 D9 D10 D11 1 0.10517 0.11315 -0.00218 -0.00011 -0.00011 D12 D13 D14 D15 D16 1 0.00195 -0.11380 0.20288 -0.10582 0.21087 RFO step: Lambda0=1.269236300D-08 Lambda=-1.73032442D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009524 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 2.61341 0.00002 0.00000 -0.00003 -0.00003 2.61337 R2 2.07797 0.00001 0.00000 0.00002 0.00002 2.07799 R3 2.07908 0.00001 0.00000 0.00001 0.00001 2.07909 R4 4.47664 -0.00001 0.00000 -0.00032 -0.00032 4.47632 R5 4.00467 -0.00001 0.00000 0.00006 0.00006 4.00473 R6 4.86841 0.00000 0.00000 0.00028 0.00028 4.86869 R7 5.12380 0.00000 0.00000 0.00006 0.00006 5.12385 R8 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R9 2.07797 0.00001 0.00000 0.00001 0.00001 2.07798 R10 5.12376 0.00000 0.00000 0.00011 0.00011 5.12387 R11 4.00458 -0.00001 0.00000 0.00020 0.00020 4.00478 R12 4.86835 0.00000 0.00000 0.00038 0.00038 4.86873 R13 4.47658 -0.00001 0.00000 -0.00024 -0.00024 4.47634 R14 4.53969 -0.00001 0.00000 -0.00020 -0.00020 4.53949 R15 4.51784 0.00000 0.00000 0.00013 0.00013 4.51797 R16 4.51779 0.00000 0.00000 0.00020 0.00020 4.51799 R17 4.53962 -0.00001 0.00000 -0.00010 -0.00010 4.53951 R18 2.08011 0.00001 0.00000 0.00002 0.00002 2.08012 R19 2.07658 0.00000 0.00000 0.00000 0.00000 2.07657 R20 2.61141 0.00001 0.00000 -0.00004 -0.00004 2.61137 R21 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R22 2.64073 0.00002 0.00000 0.00008 0.00008 2.64081 R23 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R24 2.61141 0.00001 0.00000 -0.00004 -0.00004 2.61137 R25 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R26 2.08011 0.00001 0.00000 0.00001 0.00001 2.08012 A1 2.09453 -0.00001 0.00000 0.00001 0.00001 2.09454 A2 2.09420 0.00000 0.00000 0.00002 0.00002 2.09422 A3 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A4 2.09420 0.00000 0.00000 0.00003 0.00003 2.09423 A5 2.09452 0.00000 0.00000 0.00002 0.00002 2.09454 A6 2.01197 0.00000 0.00000 0.00001 0.00001 2.01198 A7 2.00263 0.00000 0.00000 0.00001 0.00001 2.00265 A8 2.11614 -0.00001 0.00000 -0.00004 -0.00004 2.11610 A9 2.09433 0.00000 0.00000 0.00004 0.00004 2.09437 A10 2.08817 0.00000 0.00000 0.00002 0.00002 2.08819 A11 2.11503 0.00000 0.00000 0.00003 0.00003 2.11506 A12 2.06638 0.00000 0.00000 -0.00002 -0.00002 2.06635 A13 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A14 2.11503 0.00000 0.00000 0.00003 0.00003 2.11506 A15 2.08817 0.00000 0.00000 0.00002 0.00002 2.08819 A16 2.09432 0.00000 0.00000 0.00005 0.00005 2.09437 A17 2.11613 -0.00001 0.00000 -0.00002 -0.00002 2.11611 A18 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 D1 -2.69656 0.00001 0.00000 -0.00012 -0.00012 -2.69668 D2 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D3 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D4 2.69656 -0.00001 0.00000 0.00011 0.00011 2.69667 D5 -2.71629 0.00001 0.00000 -0.00010 -0.00010 -2.71639 D6 0.60464 0.00000 0.00000 -0.00022 -0.00022 0.60442 D7 0.01124 0.00000 0.00000 -0.00005 -0.00005 0.01120 D8 -2.95101 -0.00001 0.00000 -0.00016 -0.00016 -2.95117 D9 2.96444 0.00000 0.00000 0.00011 0.00011 2.96455 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -2.96442 0.00000 0.00000 -0.00013 -0.00013 -2.96455 D13 2.95104 0.00001 0.00000 0.00012 0.00012 2.95116 D14 -0.60466 0.00000 0.00000 0.00024 0.00024 -0.60442 D15 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D16 2.71628 -0.00001 0.00000 0.00012 0.00012 2.71640 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.305441D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3689 -DE/DX = 0.0 ! ! R5 R(1,8) 2.1192 -DE/DX = 0.0 ! ! R6 R(1,9) 2.5763 -DE/DX = 0.0 ! ! R7 R(1,10) 2.7114 -DE/DX = 0.0 ! ! R8 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0996 -DE/DX = 0.0 ! ! R10 R(2,12) 2.7114 -DE/DX = 0.0 ! ! R11 R(2,14) 2.1191 -DE/DX = 0.0 ! ! R12 R(2,15) 2.5762 -DE/DX = 0.0 ! ! R13 R(2,16) 2.3689 -DE/DX = 0.0 ! ! R14 R(3,8) 2.4023 -DE/DX = 0.0 ! ! R15 R(4,8) 2.3907 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3907 -DE/DX = 0.0 ! ! R17 R(6,14) 2.4023 -DE/DX = 0.0 ! ! R18 R(7,8) 1.1007 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R20 R(8,10) 1.3819 -DE/DX = 0.0 ! ! R21 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R22 R(10,12) 1.3974 -DE/DX = 0.0 ! ! R23 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R24 R(12,14) 1.3819 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0077 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9891 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.2774 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9887 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.0073 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.2772 -DE/DX = 0.0 ! ! A7 A(7,8,9) 114.7425 -DE/DX = 0.0 ! ! A8 A(7,8,10) 121.2458 -DE/DX = 0.0 ! ! A9 A(9,8,10) 119.9963 -DE/DX = 0.0 ! ! A10 A(8,10,11) 119.6434 -DE/DX = 0.0 ! ! A11 A(8,10,12) 121.1822 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.3947 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.3948 -DE/DX = 0.0 ! ! A14 A(10,12,14) 121.1822 -DE/DX = 0.0 ! ! A15 A(13,12,14) 119.6434 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.996 -DE/DX = 0.0 ! ! A17 A(12,14,16) 121.2452 -DE/DX = 0.0 ! ! A18 A(15,14,16) 114.7424 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -154.5015 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0013 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0012 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 154.5015 -DE/DX = 0.0 ! ! D5 D(7,8,10,11) -155.6322 -DE/DX = 0.0 ! ! D6 D(7,8,10,12) 34.6433 -DE/DX = 0.0 ! ! D7 D(9,8,10,11) 0.6441 -DE/DX = 0.0 ! ! D8 D(9,8,10,12) -169.0804 -DE/DX = 0.0 ! ! D9 D(8,10,12,13) 169.8497 -DE/DX = 0.0 ! ! D10 D(8,10,12,14) 0.0004 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 0.0004 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -169.8489 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) 169.0822 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) -34.6442 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -0.6423 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 155.6312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004108 -0.006174 0.005639 2 6 0 0.004700 -0.006077 1.388594 3 1 0 0.955641 0.023067 -0.544705 4 1 0 -0.843207 -0.442660 -0.543886 5 1 0 -0.842138 -0.442507 1.938901 6 1 0 0.956711 0.023219 1.938113 7 1 0 -1.535595 1.758718 -0.349777 8 6 0 -0.510274 1.918444 -0.716988 9 1 0 -0.384545 1.788908 -1.800935 10 6 0 0.397250 2.676558 -0.001934 11 1 0 1.238694 3.157231 -0.526298 12 6 0 0.397863 2.676634 1.395479 13 1 0 1.239763 3.157371 1.919053 14 6 0 -0.509030 1.918590 2.111413 15 1 0 -0.382361 1.789200 3.195269 16 1 0 -1.534676 1.758835 1.745117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382956 0.000000 3 H 1.099613 2.154712 0.000000 4 H 1.100200 2.155002 1.858160 0.000000 5 H 2.154999 1.100201 3.101140 2.482787 0.000000 6 H 2.154710 1.099615 2.482818 3.101140 1.858161 7 H 2.368934 2.917010 3.042489 2.315846 3.250280 8 C 2.119181 2.898699 2.402299 2.390736 3.569029 9 H 2.576253 3.680568 2.548020 2.602007 4.378924 10 C 2.711396 3.046998 2.765396 3.400289 3.877046 11 H 3.437193 3.898215 3.146974 4.158586 4.833755 12 C 3.046992 2.711377 3.334194 3.877033 3.400287 13 H 3.898206 3.437175 3.996835 4.833741 4.158584 14 C 2.898674 2.119134 3.576762 3.569003 2.390711 15 H 3.680553 2.576220 4.347054 4.378911 2.601994 16 H 2.917002 2.368904 3.802349 3.250269 2.315830 6 7 8 9 10 6 H 0.000000 7 H 3.802366 0.000000 8 C 3.576798 1.100745 0.000000 9 H 4.347080 1.852481 1.098876 0.000000 10 C 3.334214 2.167790 1.381897 2.153028 0.000000 11 H 3.996857 3.111861 2.151708 2.476270 1.101832 12 C 2.765389 2.761657 2.421174 3.408413 1.397413 13 H 3.146965 3.847912 3.397982 4.283617 2.152022 14 C 2.402261 2.671488 2.828400 3.916475 2.421176 15 H 2.547988 3.728033 3.916480 4.996204 3.408416 16 H 3.042469 2.094894 2.671485 3.728028 2.761655 11 12 13 14 15 11 H 0.000000 12 C 2.152022 0.000000 13 H 2.445352 1.101831 0.000000 14 C 3.397983 1.381900 2.151710 0.000000 15 H 4.283619 2.153028 2.476268 1.098877 0.000000 16 H 3.847911 2.167789 3.111858 1.100746 1.852482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455933 -0.691604 -0.252064 2 6 0 1.456049 0.691352 -0.252047 3 1 0 1.300874 -1.241513 -1.191589 4 1 0 2.000626 -1.241577 0.529778 5 1 0 2.000854 1.241210 0.529801 6 1 0 1.301102 1.241305 -1.191567 7 1 0 -0.089682 -1.047448 1.507565 8 6 0 -0.383807 -1.414171 0.512254 9 1 0 -0.272282 -2.498081 0.370020 10 6 0 -1.255234 -0.698593 -0.286621 11 1 0 -1.843174 -1.222504 -1.057255 12 6 0 -1.255098 0.698820 -0.286621 13 1 0 -1.842941 1.222847 -1.057250 14 6 0 -0.383524 1.414229 0.512250 15 1 0 -0.271813 2.498123 0.370032 16 1 0 -0.089481 1.047446 1.507565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766315 3.8582514 2.4541481 ********************************************************************** 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 -- -1.36486 -1.17075 -1.10546 -0.89143 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20523 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212135 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212130 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.895392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895393 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892013 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890074 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169119 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897632 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165093 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878544 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165098 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878544 0.000000 0.000000 0.000000 14 C 0.000000 4.169113 0.000000 0.000000 15 H 0.000000 0.000000 0.897632 0.000000 16 H 0.000000 0.000000 0.000000 0.890075 Mulliken atomic charges: 1 1 C -0.212135 2 C -0.212130 3 H 0.107988 4 H 0.104608 5 H 0.104607 6 H 0.107987 7 H 0.109926 8 C -0.169119 9 H 0.102368 10 C -0.165093 11 H 0.121456 12 C -0.165098 13 H 0.121456 14 C -0.169113 15 H 0.102368 16 H 0.109925 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000461 2 C 0.000464 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.043175 9 H 0.000000 10 C -0.043637 11 H 0.000000 12 C -0.043642 13 H 0.000000 14 C 0.043179 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 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,6,D4,0 C,1,B7,2,A6,6,D5,0 H,8,B8,1,A7,2,D6,0 C,8,B9,1,A8,2,D7,0 H,10,B10,8,A9,1,D8,0 C,10,B11,8,A10,1,D9,0 H,12,B12,10,A11,8,D10,0 C,12,B13,10,A12,8,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.38295594 B2=1.09961322 B3=1.10019974 B4=1.10020142 B5=1.09961543 B6=2.36893379 B7=2.11918144 B8=1.09887622 B9=1.38189664 B10=1.1018317 B11=1.39741312 B12=1.10183132 B13=1.38189972 B14=1.09887727 B15=1.10074638 A1=120.0076582 A2=119.98907029 A3=119.98872733 A4=120.00727066 A5=98.64190201 A6=109.93986656 A7=101.62652194 A8=99.34548973 A9=119.64340471 A10=121.18224534 A11=118.39481503 A12=121.18218233 A13=119.99596944 A14=121.24523755 D1=154.50276884 D2=-154.5015383 D3=-0.00126251 D4=-129.33767801 D5=-103.19364484 D6=175.28292963 D7=51.83745027 D8=109.96329263 D9=-59.76121262 D10=169.84972484 D11=0.00039741 D12=169.08221547 D13=-34.6442266 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|17-Mar-2011|0||# opt=(calcfc,ts ,modredundant,noeigen) freq ram1 geom=connectivity||Title Card Require d||0,1|C,0.0041075669,-0.006173838,0.0056386146|C,0.0047003092,-0.0060 774171,1.3885944265|H,0.9556410151,0.0230669286,-0.5447051987|H,-0.843 2071815,-0.4426597491,-0.5438859481|H,-0.8421378886,-0.4425070124,1.93 89011067|H,0.956711442,0.0232192337,1.9381129549|H,-1.5355951195,1.758 7179026,-0.3497767656|C,-0.5102742514,1.9184437355,-0.7169875082|H,-0. 384545236,1.7889082713,-1.8009348014|C,0.3972496252,2.6765578334,-0.00 19338441|H,1.2386935702,3.1572314778,-0.5262982402|C,0.3978631398,2.67 66342101,1.3954791368|H,1.2397627021,3.1573706769,1.9190532253|C,-0.50 90298502,1.9185898368,2.1114125569|H,-0.3823606778,1.7892003117,3.1952 688823|H,-1.5346755206,1.7588354768,1.74511746||Version=IA32W-G03RevE. 01|State=1-A|HF=0.1116289|RMSD=0.000e+000|RMSF=1.205e-005|Thermal=0.|D ipole=-0.0777128,-0.2062572,0.0000523|PG=C01 [X(C6H10)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 17:06:06 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\g03w\Scratch\Diels alder ts 3 (freeze 2).chk Charge = 0 Multiplicity = 1 C,0,0.0041075669,-0.006173838,0.0056386146 C,0,0.0047003092,-0.0060774171,1.3885944265 H,0,0.9556410151,0.0230669286,-0.5447051987 H,0,-0.8432071815,-0.4426597491,-0.5438859481 H,0,-0.8421378886,-0.4425070124,1.9389011067 H,0,0.956711442,0.0232192337,1.9381129549 H,0,-1.5355951195,1.7587179026,-0.3497767656 C,0,-0.5102742514,1.9184437355,-0.7169875082 H,0,-0.384545236,1.7889082713,-1.8009348014 C,0,0.3972496252,2.6765578334,-0.0019338441 H,0,1.2386935702,3.1572314778,-0.5262982402 C,0,0.3978631398,2.6766342101,1.3954791368 H,0,1.2397627021,3.1573706769,1.9190532253 C,0,-0.5090298502,1.9185898368,2.1114125569 H,0,-0.3823606778,1.7892003117,3.1952688823 H,0,-1.5346755206,1.7588354768,1.74511746 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.3689 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.1192 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.5763 calculate D2E/DX2 analytically ! ! R7 R(1,10) 2.7114 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.1002 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.7114 calculate D2E/DX2 analytically ! ! R11 R(2,14) 2.1191 calculate D2E/DX2 analytically ! ! R12 R(2,15) 2.5762 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.3689 calculate D2E/DX2 analytically ! ! R14 R(3,8) 2.4023 calculate D2E/DX2 analytically ! ! R15 R(4,8) 2.3907 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.3907 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.4023 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.1007 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.3819 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.1018 calculate D2E/DX2 analytically ! ! R22 R(10,12) 1.3974 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.1018 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.3819 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1007 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0077 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9891 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.2774 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.9887 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.0073 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 115.2772 calculate D2E/DX2 analytically ! ! A7 A(7,8,9) 114.7425 calculate D2E/DX2 analytically ! ! A8 A(7,8,10) 121.2458 calculate D2E/DX2 analytically ! ! A9 A(9,8,10) 119.9963 calculate D2E/DX2 analytically ! ! A10 A(8,10,11) 119.6434 calculate D2E/DX2 analytically ! ! A11 A(8,10,12) 121.1822 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.3947 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 118.3948 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 121.1822 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 119.6434 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.996 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.2452 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.7424 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -154.5015 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.0013 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0012 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 154.5015 calculate D2E/DX2 analytically ! ! D5 D(7,8,10,11) -155.6322 calculate D2E/DX2 analytically ! ! D6 D(7,8,10,12) 34.6433 calculate D2E/DX2 analytically ! ! D7 D(9,8,10,11) 0.6441 calculate D2E/DX2 analytically ! ! D8 D(9,8,10,12) -169.0804 calculate D2E/DX2 analytically ! ! D9 D(8,10,12,13) 169.8497 calculate D2E/DX2 analytically ! ! D10 D(8,10,12,14) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 0.0004 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) -169.8489 calculate D2E/DX2 analytically ! ! D13 D(10,12,14,15) 169.0822 calculate D2E/DX2 analytically ! ! D14 D(10,12,14,16) -34.6442 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -0.6423 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 155.6312 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 0.004108 -0.006174 0.005639 2 6 0 0.004700 -0.006077 1.388594 3 1 0 0.955641 0.023067 -0.544705 4 1 0 -0.843207 -0.442660 -0.543886 5 1 0 -0.842138 -0.442507 1.938901 6 1 0 0.956711 0.023219 1.938113 7 1 0 -1.535595 1.758718 -0.349777 8 6 0 -0.510274 1.918444 -0.716988 9 1 0 -0.384545 1.788908 -1.800935 10 6 0 0.397250 2.676558 -0.001934 11 1 0 1.238694 3.157231 -0.526298 12 6 0 0.397863 2.676634 1.395479 13 1 0 1.239763 3.157371 1.919053 14 6 0 -0.509030 1.918590 2.111413 15 1 0 -0.382361 1.789200 3.195269 16 1 0 -1.534676 1.758835 1.745117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382956 0.000000 3 H 1.099613 2.154712 0.000000 4 H 1.100200 2.155002 1.858160 0.000000 5 H 2.154999 1.100201 3.101140 2.482787 0.000000 6 H 2.154710 1.099615 2.482818 3.101140 1.858161 7 H 2.368934 2.917010 3.042489 2.315846 3.250280 8 C 2.119181 2.898699 2.402299 2.390736 3.569029 9 H 2.576253 3.680568 2.548020 2.602007 4.378924 10 C 2.711396 3.046998 2.765396 3.400289 3.877046 11 H 3.437193 3.898215 3.146974 4.158586 4.833755 12 C 3.046992 2.711377 3.334194 3.877033 3.400287 13 H 3.898206 3.437175 3.996835 4.833741 4.158584 14 C 2.898674 2.119134 3.576762 3.569003 2.390711 15 H 3.680553 2.576220 4.347054 4.378911 2.601994 16 H 2.917002 2.368904 3.802349 3.250269 2.315830 6 7 8 9 10 6 H 0.000000 7 H 3.802366 0.000000 8 C 3.576798 1.100745 0.000000 9 H 4.347080 1.852481 1.098876 0.000000 10 C 3.334214 2.167790 1.381897 2.153028 0.000000 11 H 3.996857 3.111861 2.151708 2.476270 1.101832 12 C 2.765389 2.761657 2.421174 3.408413 1.397413 13 H 3.146965 3.847912 3.397982 4.283617 2.152022 14 C 2.402261 2.671488 2.828400 3.916475 2.421176 15 H 2.547988 3.728033 3.916480 4.996204 3.408416 16 H 3.042469 2.094894 2.671485 3.728028 2.761655 11 12 13 14 15 11 H 0.000000 12 C 2.152022 0.000000 13 H 2.445352 1.101831 0.000000 14 C 3.397983 1.381900 2.151710 0.000000 15 H 4.283619 2.153028 2.476268 1.098877 0.000000 16 H 3.847911 2.167789 3.111858 1.100746 1.852482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455933 -0.691604 -0.252064 2 6 0 1.456049 0.691352 -0.252047 3 1 0 1.300874 -1.241513 -1.191589 4 1 0 2.000626 -1.241577 0.529778 5 1 0 2.000854 1.241210 0.529801 6 1 0 1.301102 1.241305 -1.191567 7 1 0 -0.089682 -1.047448 1.507565 8 6 0 -0.383807 -1.414171 0.512254 9 1 0 -0.272282 -2.498081 0.370020 10 6 0 -1.255234 -0.698593 -0.286621 11 1 0 -1.843174 -1.222504 -1.057255 12 6 0 -1.255098 0.698820 -0.286621 13 1 0 -1.842941 1.222847 -1.057250 14 6 0 -0.383524 1.414229 0.512250 15 1 0 -0.271813 2.498123 0.370032 16 1 0 -0.089481 1.047446 1.507565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766315 3.8582514 2.4541481 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 125.0031438604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: C:\g03w\Scratch\Diels alder ts 3 (freeze 2).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= 8.788238 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427502 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070865 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025939 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037710 Diff= 0.118D-01 RMSDP= 0.134D-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=-0.961D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037531 Diff= 0.254D-04 RMSDP= 0.329D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037526 Diff=-0.536D-05 RMSDP= 0.632D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037520 Diff=-0.521D-05 RMSDP= 0.417D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037530 Diff= 0.948D-05 RMSDP= 0.314D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037525 Diff=-0.488D-05 RMSDP= 0.666D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037511 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.194D-05 DiagD=F ESCF= 3.037520 Diff= 0.871D-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= 0.684D-06 DiagD=F ESCF= 3.037518 Diff=-0.440D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.448D-06 DiagD=F ESCF= 3.037519 Diff= 0.248D-06 RMSDP= 0.995D-06. It= 18 PL= 0.420D-06 DiagD=F ESCF= 3.037519 Diff= 0.152D-07 RMSDP= 0.685D-06. It= 19 PL= 0.213D-06 DiagD=F ESCF= 3.037519 Diff=-0.235D-07 RMSDP= 0.519D-06. It= 20 PL= 0.151D-06 DiagD=F ESCF= 3.037519 Diff=-0.134D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.122D-06 DiagD=F ESCF= 3.037519 Diff=-0.765D-09 RMSDP= 0.119D-05. It= 22 PL= 0.543D-06 DiagD=F ESCF= 3.037519 Diff=-0.240D-09 RMSDP= 0.441D-06. It= 23 PL= 0.135D-06 DiagD=F ESCF= 3.037519 Diff= 0.517D-09 RMSDP= 0.333D-06. It= 24 PL= 0.980D-07 DiagD=F ESCF= 3.037518 Diff=-0.560D-09 RMSDP= 0.878D-06. It= 25 PL= 0.393D-07 DiagD=F ESCF= 3.037518 Diff=-0.226D-08 RMSDP= 0.404D-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= 22 J= 21 Difference= 7.8395828547D-05 Max difference between analytic and numerical forces: I= 5 Difference= 9.1306129507D-05 Energy= 0.111628935268 NIter= 26. Dipole moment= 0.214730 -0.000014 0.049725 ********************************************************************** 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 -- -1.36486 -1.17075 -1.10546 -0.89143 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20523 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212135 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212130 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.895392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895393 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892013 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890074 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169119 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897632 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165093 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878544 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165098 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878544 0.000000 0.000000 0.000000 14 C 0.000000 4.169113 0.000000 0.000000 15 H 0.000000 0.000000 0.897632 0.000000 16 H 0.000000 0.000000 0.000000 0.890075 Mulliken atomic charges: 1 1 C -0.212135 2 C -0.212130 3 H 0.107988 4 H 0.104608 5 H 0.104607 6 H 0.107987 7 H 0.109926 8 C -0.169119 9 H 0.102368 10 C -0.165093 11 H 0.121456 12 C -0.165098 13 H 0.121456 14 C -0.169113 15 H 0.102368 16 H 0.109925 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000461 2 C 0.000464 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.043175 9 H 0.000000 10 C -0.043637 11 H 0.000000 12 C -0.043642 13 H 0.000000 14 C 0.043179 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.129035 2 C -0.129037 3 H 0.052419 4 H 0.064598 5 H 0.064599 6 H 0.052416 7 H 0.044912 8 C -0.032801 9 H 0.067284 10 C -0.168883 11 H 0.101538 12 C -0.168897 13 H 0.101543 14 C -0.032789 15 H 0.067282 16 H 0.044912 Sum of APT charges= 0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012018 2 C -0.012023 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.079394 9 H 0.000000 10 C -0.067345 11 H 0.000000 12 C -0.067354 13 H 0.000000 14 C 0.079405 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00006 Full mass-weighted force constant matrix: Low frequencies --- -956.0144 -7.6692 -5.2425 -0.9073 -0.0174 0.1952 Low frequencies --- 1.8859 146.8383 246.7013 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288638 1.4117779 1.2378838 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.0144 146.8380 246.7012 Red. masses -- 6.2235 1.9520 4.8585 Frc consts -- 3.3513 0.0248 0.1742 IR Inten -- 5.6106 0.2706 0.3424 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 3 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 4 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 5 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 6 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 7 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 8 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 11 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 12 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 13 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 14 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 15 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 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 -- 272.2521 389.6237 422.0208 Red. masses -- 2.8214 2.8252 2.0637 Frc consts -- 0.1232 0.2527 0.2166 IR Inten -- 0.4630 0.0434 2.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 0.02 0.02 2 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 0.02 -0.02 3 1 0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 4 1 0.03 0.01 0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.02 5 1 0.03 -0.01 0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 6 1 0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 -0.02 7 1 0.12 -0.12 -0.14 -0.01 0.47 -0.02 -0.28 0.02 0.12 8 6 0.03 -0.03 -0.16 0.01 0.24 0.05 -0.04 0.00 0.05 9 1 0.05 -0.01 -0.29 0.08 0.21 0.33 0.09 0.01 0.07 10 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 -0.03 -0.12 11 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 0.39 0.00 -0.35 12 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 -0.03 0.12 13 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 -0.39 0.01 0.35 14 6 0.03 0.03 -0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 15 1 0.05 0.01 -0.29 0.08 -0.21 0.33 -0.09 0.01 -0.07 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 -- 505.8934 629.6152 685.3020 Red. masses -- 3.5566 2.0822 1.0991 Frc consts -- 0.5363 0.4863 0.3041 IR Inten -- 0.8535 0.5532 1.3000 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 2 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 3 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 4 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 5 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 6 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 7 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 8 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 9 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 11 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 12 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 13 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 14 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 15 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 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 -- 729.3510 816.8021 876.0618 Red. masses -- 1.1442 1.2530 1.0229 Frc consts -- 0.3586 0.4925 0.4625 IR Inten -- 20.3046 0.3717 0.3632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.01 0.02 0.01 0.00 0.02 2 6 -0.02 0.00 0.02 0.04 0.01 -0.02 0.01 0.00 0.02 3 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 0.09 0.42 -0.26 4 1 0.00 0.02 0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 5 1 0.00 -0.02 0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 6 1 0.01 0.01 0.02 0.04 -0.02 -0.04 0.09 -0.42 -0.26 7 1 0.25 0.14 -0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 8 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 10 6 0.05 0.00 -0.04 0.07 0.02 -0.02 0.01 0.00 0.00 11 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 12 6 0.05 0.00 -0.04 -0.07 0.02 0.02 0.01 0.00 0.00 13 1 -0.31 0.03 0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 14 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 15 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 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 -- 916.1094 923.0138 938.2684 Red. masses -- 1.2178 1.1497 1.0719 Frc consts -- 0.6022 0.5771 0.5560 IR Inten -- 2.6587 28.8535 0.9528 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 -0.05 2 6 0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 0.05 3 1 0.27 0.00 -0.09 0.10 0.04 -0.04 0.49 0.04 -0.14 4 1 0.28 0.05 -0.13 0.09 -0.01 -0.05 -0.42 -0.03 0.22 5 1 0.28 -0.05 -0.13 0.09 0.01 -0.05 0.42 -0.03 -0.22 6 1 0.27 0.00 -0.09 0.10 -0.04 -0.04 -0.49 0.04 0.14 7 1 -0.35 -0.20 0.20 0.24 0.00 -0.09 -0.05 0.00 0.02 8 6 -0.03 -0.01 0.05 0.02 0.01 -0.03 0.00 0.00 0.01 9 1 -0.31 -0.04 0.02 -0.38 -0.05 0.13 -0.01 -0.01 0.03 10 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 0.01 0.00 0.01 11 1 -0.09 -0.02 0.07 0.38 0.05 -0.32 0.01 -0.02 0.03 12 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.01 13 1 -0.09 0.02 0.07 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 14 6 -0.03 0.01 0.05 0.02 -0.01 -0.03 0.00 0.00 -0.01 15 1 -0.31 0.05 0.02 -0.38 0.05 0.13 0.01 -0.01 -0.03 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 -- 984.0234 992.5471 1046.2665 Red. masses -- 1.4584 1.2840 1.0831 Frc consts -- 0.8320 0.7453 0.6986 IR Inten -- 4.6591 2.4649 1.3742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 2 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 3 1 0.04 0.00 0.00 -0.07 -0.01 0.03 -0.26 -0.12 0.11 4 1 0.01 0.02 0.00 -0.12 -0.03 0.05 -0.32 -0.06 0.17 5 1 -0.01 0.02 0.00 -0.12 0.03 0.05 0.32 -0.07 -0.17 6 1 -0.04 0.00 0.00 -0.07 0.01 0.03 0.26 -0.12 -0.11 7 1 0.17 0.02 -0.07 0.29 -0.29 0.06 0.36 0.10 -0.15 8 6 0.02 0.01 -0.02 -0.01 0.09 0.04 -0.03 0.00 0.01 9 1 -0.15 -0.02 0.06 -0.27 0.11 -0.42 0.27 0.06 -0.16 10 6 -0.11 -0.02 0.08 0.03 0.03 -0.02 0.01 0.00 0.00 11 1 0.49 0.05 -0.42 -0.02 -0.13 0.12 0.04 -0.02 -0.01 12 6 0.11 -0.02 -0.08 0.03 -0.03 -0.02 -0.01 0.00 0.00 13 1 -0.49 0.05 0.42 -0.02 0.13 0.12 -0.04 -0.02 0.01 14 6 -0.02 0.01 0.02 -0.01 -0.09 0.04 0.03 0.00 -0.01 15 1 0.15 -0.02 -0.06 -0.27 -0.11 -0.42 -0.27 0.06 0.16 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 -- 1088.5147 1100.5522 1101.0557 Red. masses -- 1.5747 1.2070 1.3598 Frc consts -- 1.0993 0.8613 0.9713 IR Inten -- 0.1024 35.1818 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.04 0.00 -0.02 -0.08 -0.01 0.02 2 6 -0.04 0.01 0.01 0.04 0.00 -0.02 0.08 -0.01 -0.02 3 1 -0.20 -0.01 0.04 -0.36 -0.11 0.11 0.30 0.04 -0.07 4 1 -0.12 -0.04 0.06 -0.31 -0.09 0.16 0.27 0.10 -0.13 5 1 0.12 -0.04 -0.06 -0.31 0.09 0.15 -0.28 0.10 0.13 6 1 0.20 -0.01 -0.04 -0.35 0.11 0.11 -0.31 0.04 0.08 7 1 -0.37 0.22 -0.02 -0.34 -0.05 0.11 0.24 0.18 -0.14 8 6 0.04 -0.09 -0.05 0.06 0.02 -0.04 -0.05 -0.06 0.02 9 1 0.21 -0.11 0.36 -0.27 -0.04 0.12 0.38 0.00 0.02 10 6 0.01 0.06 0.08 0.00 0.01 0.02 0.02 0.04 0.02 11 1 0.01 0.21 -0.02 0.01 0.04 -0.01 0.00 0.14 -0.04 12 6 -0.01 0.06 -0.08 0.00 -0.01 0.02 -0.02 0.04 -0.02 13 1 -0.01 0.21 0.02 0.01 -0.05 -0.01 0.00 0.14 0.04 14 6 -0.04 -0.09 0.05 0.06 -0.02 -0.04 0.05 -0.06 -0.02 15 1 -0.21 -0.11 -0.36 -0.26 0.04 0.12 -0.39 0.00 -0.01 16 1 0.37 0.22 0.02 -0.33 0.05 0.10 -0.25 0.19 0.15 22 23 24 A A A Frequencies -- 1170.4129 1208.2255 1267.8573 Red. masses -- 1.4782 1.1964 1.1693 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0806 0.2405 0.4080 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 4 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 5 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 6 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 7 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 8 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 9 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 10 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 11 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 12 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 13 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 14 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 15 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 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 -- 1353.5463 1370.7659 1393.0549 Red. masses -- 1.1955 1.2499 1.1028 Frc consts -- 1.2904 1.3837 1.2609 IR Inten -- 0.0216 0.4064 0.7632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 2 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 3 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 0.07 -0.17 0.10 4 1 0.08 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.18 -0.13 5 1 0.08 -0.39 0.16 0.02 0.25 -0.17 0.02 -0.18 0.13 6 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 -0.07 -0.17 -0.10 7 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.39 0.09 8 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 9 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.21 -0.02 0.40 10 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 11 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.12 0.03 12 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 13 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.12 -0.03 14 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 15 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.21 -0.02 -0.40 16 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.39 -0.09 28 29 30 A A A Frequencies -- 1395.4366 1484.1057 1540.7148 Red. masses -- 1.1155 1.8383 3.8009 Frc consts -- 1.2798 2.3856 5.3159 IR Inten -- 0.2617 0.9745 3.6628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 3 1 0.16 -0.37 0.21 -0.08 0.04 -0.04 0.28 -0.12 0.18 4 1 -0.03 -0.35 -0.26 -0.05 0.04 0.10 0.08 -0.11 -0.33 5 1 0.03 -0.35 0.26 -0.05 -0.04 0.10 0.08 0.11 -0.33 6 1 -0.16 -0.37 -0.21 -0.08 -0.04 -0.04 0.28 0.12 0.18 7 1 -0.08 0.19 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 8 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.03 -0.01 9 1 -0.11 0.01 -0.19 -0.20 -0.03 -0.43 -0.22 0.00 -0.09 10 6 0.01 -0.02 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 11 1 -0.02 0.07 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 12 6 -0.01 -0.02 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 13 1 0.02 0.07 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 14 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.03 -0.01 15 1 0.11 0.01 0.19 -0.20 0.03 -0.43 -0.22 0.00 -0.09 16 1 0.08 0.19 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.5719 1720.5534 3144.4975 Red. masses -- 6.6530 8.8720 1.0978 Frc consts -- 11.1898 15.4742 6.3958 IR Inten -- 3.8791 0.0630 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 2 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 3 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 4 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 5 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.35 6 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 7 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.16 8 6 0.20 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 9 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.08 -0.01 10 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 11 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 12 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 13 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 14 6 -0.20 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 15 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.08 0.01 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 -- 3149.1901 3150.6001 3174.0292 Red. masses -- 1.0937 1.0912 1.1084 Frc consts -- 6.3905 6.3817 6.5794 IR Inten -- 3.0468 0.8363 7.6450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 3 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.12 -0.05 -0.22 -0.33 4 1 -0.02 0.03 -0.04 -0.08 0.08 -0.11 -0.28 0.30 -0.40 5 1 -0.02 -0.03 -0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 6 1 0.00 0.02 -0.02 0.02 -0.07 0.12 -0.05 0.22 -0.33 7 1 0.16 0.18 0.52 -0.14 -0.16 -0.46 0.00 0.00 -0.01 8 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 9 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 10 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 11 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.04 0.03 0.05 12 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 13 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 14 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 15 1 -0.04 -0.30 0.02 -0.04 -0.27 0.02 0.01 0.05 -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 -- 3174.4115 3183.2268 3187.1453 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4432 6.4832 6.2888 IR Inten -- 12.2796 42.1503 18.3132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 3 1 0.00 -0.01 -0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 4 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 5 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 6 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 7 1 -0.08 -0.08 -0.26 0.07 0.07 0.22 0.02 0.02 0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 10 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 11 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.06 12 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 13 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 14 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 15 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 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 -- 3195.9657 3198.0128 3198.5774 Red. masses -- 1.0516 1.0549 1.0507 Frc consts -- 6.3283 6.3568 6.3334 IR Inten -- 1.4486 4.4392 41.4501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 2 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 3 1 -0.05 -0.17 -0.31 0.01 0.03 0.05 0.06 0.19 0.33 4 1 0.15 -0.15 0.22 -0.04 0.04 -0.05 -0.18 0.17 -0.26 5 1 -0.15 -0.15 -0.22 -0.04 -0.04 -0.06 0.18 0.17 0.26 6 1 0.05 -0.17 0.30 0.01 -0.03 0.05 -0.06 0.19 -0.33 7 1 -0.07 -0.10 -0.24 -0.08 -0.12 -0.29 -0.07 -0.09 -0.22 8 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 9 1 -0.05 0.44 0.06 -0.06 0.60 0.09 -0.04 0.39 0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 14 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 15 1 0.05 0.44 -0.06 -0.07 -0.61 0.09 0.04 0.38 -0.06 16 1 0.07 -0.10 0.24 -0.08 0.13 -0.29 0.06 -0.09 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.35850 467.76143 735.38398 X 0.99964 0.00004 0.02692 Y -0.00004 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 0.18517 0.11778 Rotational constants (GHZ): 4.37663 3.85825 2.45415 1 imaginary frequencies ignored. Zero-point vibrational energy 371803.6 (Joules/Mol) 88.86320 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.27 354.95 391.71 560.58 607.19 (Kelvin) 727.87 905.87 986.00 1049.37 1175.19 1260.46 1318.08 1328.01 1349.96 1415.79 1428.05 1505.34 1566.13 1583.45 1584.17 1683.96 1738.36 1824.16 1947.45 1972.22 2004.29 2007.72 2135.29 2216.74 2430.91 2475.49 4524.23 4530.98 4533.01 4566.71 4567.26 4579.95 4585.59 4598.28 4601.22 4602.03 Zero-point correction= 0.141613 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112350 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.928 10.996 Vibration 1 0.617 1.906 2.713 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.210178D-51 -51.677414 -118.991642 Total V=0 0.288198D+14 13.459691 30.992083 Vib (Bot) 0.533379D-64 -64.272964 -147.993969 Vib (Bot) 1 0.138215D+01 0.140555 0.323640 Vib (Bot) 2 0.792355D+00 -0.101080 -0.232745 Vib (Bot) 3 0.709045D+00 -0.149326 -0.343837 Vib (Bot) 4 0.460905D+00 -0.336389 -0.774564 Vib (Bot) 5 0.415425D+00 -0.381508 -0.878454 Vib (Bot) 6 0.323174D+00 -0.490564 -1.129565 Vib (V=0) 0.731375D+01 0.864140 1.989756 Vib (V=0) 1 0.196981D+01 0.294424 0.677937 Vib (V=0) 2 0.143692D+01 0.157434 0.362505 Vib (V=0) 3 0.136761D+01 0.135962 0.313064 Vib (V=0) 4 0.118002D+01 0.071891 0.165535 Vib (V=0) 5 0.115006D+01 0.060720 0.139814 Vib (V=0) 6 0.109535D+01 0.039553 0.091074 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134820D+06 5.129753 11.811693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017375 0.000034127 -0.000019858 2 6 -0.000015279 0.000030768 0.000020311 3 1 0.000005092 0.000001785 -0.000002756 4 1 -0.000002409 -0.000007039 -0.000001738 5 1 -0.000002087 -0.000006923 0.000001517 6 1 0.000004644 0.000001230 0.000002363 7 1 -0.000000993 -0.000001279 0.000005732 8 6 0.000012863 -0.000037691 -0.000008888 9 1 -0.000003154 0.000004712 -0.000002272 10 6 0.000008314 0.000002043 -0.000010113 11 1 -0.000002593 0.000003594 -0.000000908 12 6 0.000007586 0.000001996 0.000010861 13 1 -0.000002481 0.000003505 0.000000913 14 6 0.000011703 -0.000033975 0.000008322 15 1 -0.000002938 0.000004050 0.000001768 16 1 -0.000000893 -0.000000905 -0.000005253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037691 RMS 0.000012232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021568 RMS 0.000006955 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 --- -0.07094 0.00769 0.01251 0.01352 0.01740 Eigenvalues --- 0.01985 0.02156 0.02336 0.02496 0.02621 Eigenvalues --- 0.02685 0.02792 0.02955 0.02980 0.03293 Eigenvalues --- 0.07578 0.09230 0.09528 0.09793 0.10047 Eigenvalues --- 0.11307 0.11640 0.12154 0.12469 0.12644 Eigenvalues --- 0.13740 0.15631 0.18339 0.33637 0.34131 Eigenvalues --- 0.34511 0.34705 0.34935 0.35750 0.35864 Eigenvalues --- 0.36324 0.36459 0.37683 0.43899 0.64232 Eigenvalues --- 0.66685 0.748021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14742 -0.00877 -0.00908 0.09469 0.40192 R6 R7 R8 R9 R10 1 0.20129 0.14633 -0.00907 -0.00877 0.14638 R11 R12 R13 R14 R15 1 0.40199 0.20147 0.09468 0.07887 0.08357 R16 R17 R18 R19 R20 1 0.08366 0.07890 -0.01137 -0.01980 -0.13027 R21 R22 R23 R24 R25 1 0.00352 0.12302 0.00350 -0.13026 -0.01978 R26 A1 A2 A3 A4 1 -0.01135 0.06547 0.06651 -0.01369 0.06655 A5 A6 A7 A8 A9 1 0.06544 -0.01368 -0.00456 0.05595 0.06076 A10 A11 A12 A13 A14 1 0.00975 0.04047 -0.04989 -0.04993 0.04059 A15 A16 A17 A18 D1 1 0.00967 0.06063 0.05615 -0.00461 -0.29849 D2 D3 D4 D5 D6 1 -0.00004 -0.00006 0.29839 -0.20872 -0.20570 D7 D8 D9 D10 D11 1 0.10634 0.10936 0.00283 0.00000 0.00000 D12 D13 D14 D15 D16 1 -0.00283 -0.10939 0.20566 -0.10636 0.20869 Angle between quadratic step and forces= 85.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009578 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 2.61341 0.00002 0.00000 -0.00004 -0.00004 2.61337 R2 2.07797 0.00001 0.00000 0.00002 0.00002 2.07799 R3 2.07908 0.00001 0.00000 0.00001 0.00001 2.07909 R4 4.47664 -0.00001 0.00000 -0.00031 -0.00031 4.47633 R5 4.00467 -0.00001 0.00000 0.00009 0.00009 4.00476 R6 4.86841 0.00000 0.00000 0.00030 0.00030 4.86871 R7 5.12380 0.00000 0.00000 0.00008 0.00008 5.12387 R8 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R9 2.07797 0.00001 0.00000 0.00001 0.00001 2.07799 R10 5.12376 0.00000 0.00000 0.00011 0.00011 5.12387 R11 4.00458 -0.00001 0.00000 0.00018 0.00018 4.00476 R12 4.86835 0.00000 0.00000 0.00036 0.00036 4.86871 R13 4.47658 -0.00001 0.00000 -0.00025 -0.00025 4.47633 R14 4.53969 -0.00001 0.00000 -0.00019 -0.00019 4.53950 R15 4.51784 0.00000 0.00000 0.00016 0.00016 4.51800 R16 4.51779 0.00000 0.00000 0.00021 0.00021 4.51800 R17 4.53962 -0.00001 0.00000 -0.00012 -0.00012 4.53950 R18 2.08011 0.00001 0.00000 0.00002 0.00002 2.08012 R19 2.07658 0.00000 0.00000 0.00000 0.00000 2.07657 R20 2.61141 0.00001 0.00000 -0.00004 -0.00004 2.61137 R21 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R22 2.64073 0.00002 0.00000 0.00008 0.00008 2.64081 R23 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R24 2.61141 0.00001 0.00000 -0.00004 -0.00004 2.61137 R25 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R26 2.08011 0.00001 0.00000 0.00001 0.00001 2.08012 A1 2.09453 -0.00001 0.00000 0.00001 0.00001 2.09454 A2 2.09420 0.00000 0.00000 0.00002 0.00002 2.09422 A3 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A4 2.09420 0.00000 0.00000 0.00003 0.00003 2.09422 A5 2.09452 0.00000 0.00000 0.00002 0.00002 2.09454 A6 2.01197 0.00000 0.00000 0.00001 0.00001 2.01197 A7 2.00263 0.00000 0.00000 0.00001 0.00001 2.00265 A8 2.11614 -0.00001 0.00000 -0.00003 -0.00003 2.11610 A9 2.09433 0.00000 0.00000 0.00004 0.00004 2.09437 A10 2.08817 0.00000 0.00000 0.00001 0.00001 2.08819 A11 2.11503 0.00000 0.00000 0.00003 0.00003 2.11506 A12 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A13 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A14 2.11503 0.00000 0.00000 0.00003 0.00003 2.11506 A15 2.08817 0.00000 0.00000 0.00001 0.00001 2.08819 A16 2.09432 0.00000 0.00000 0.00005 0.00005 2.09437 A17 2.11613 -0.00001 0.00000 -0.00002 -0.00002 2.11610 A18 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 D1 -2.69656 0.00001 0.00000 -0.00011 -0.00011 -2.69667 D2 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D3 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D4 2.69656 -0.00001 0.00000 0.00011 0.00011 2.69667 D5 -2.71629 0.00001 0.00000 -0.00010 -0.00010 -2.71639 D6 0.60464 0.00000 0.00000 -0.00022 -0.00022 0.60442 D7 0.01124 0.00000 0.00000 -0.00003 -0.00003 0.01121 D8 -2.95101 -0.00001 0.00000 -0.00015 -0.00015 -2.95116 D9 2.96444 0.00000 0.00000 0.00011 0.00011 2.96455 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -2.96442 0.00000 0.00000 -0.00013 -0.00013 -2.96455 D13 2.95104 0.00001 0.00000 0.00012 0.00012 2.95116 D14 -0.60466 0.00000 0.00000 0.00023 0.00023 -0.60442 D15 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D16 2.71628 -0.00001 0.00000 0.00012 0.00012 2.71639 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000233 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.962142D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3689 -DE/DX = 0.0 ! ! R5 R(1,8) 2.1192 -DE/DX = 0.0 ! ! R6 R(1,9) 2.5763 -DE/DX = 0.0 ! ! R7 R(1,10) 2.7114 -DE/DX = 0.0 ! ! R8 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0996 -DE/DX = 0.0 ! ! R10 R(2,12) 2.7114 -DE/DX = 0.0 ! ! R11 R(2,14) 2.1191 -DE/DX = 0.0 ! ! R12 R(2,15) 2.5762 -DE/DX = 0.0 ! ! R13 R(2,16) 2.3689 -DE/DX = 0.0 ! ! R14 R(3,8) 2.4023 -DE/DX = 0.0 ! ! R15 R(4,8) 2.3907 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3907 -DE/DX = 0.0 ! ! R17 R(6,14) 2.4023 -DE/DX = 0.0 ! ! R18 R(7,8) 1.1007 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R20 R(8,10) 1.3819 -DE/DX = 0.0 ! ! R21 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R22 R(10,12) 1.3974 -DE/DX = 0.0 ! ! R23 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R24 R(12,14) 1.3819 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0077 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9891 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.2774 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9887 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.0073 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.2772 -DE/DX = 0.0 ! ! A7 A(7,8,9) 114.7425 -DE/DX = 0.0 ! ! A8 A(7,8,10) 121.2458 -DE/DX = 0.0 ! ! A9 A(9,8,10) 119.9963 -DE/DX = 0.0 ! ! A10 A(8,10,11) 119.6434 -DE/DX = 0.0 ! ! A11 A(8,10,12) 121.1822 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.3947 -DE/DX = 0.0 ! ! A13 A(10,12,13) 118.3948 -DE/DX = 0.0 ! ! A14 A(10,12,14) 121.1822 -DE/DX = 0.0 ! ! A15 A(13,12,14) 119.6434 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.996 -DE/DX = 0.0 ! ! A17 A(12,14,16) 121.2452 -DE/DX = 0.0 ! ! A18 A(15,14,16) 114.7424 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -154.5015 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0013 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0012 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 154.5015 -DE/DX = 0.0 ! ! D5 D(7,8,10,11) -155.6322 -DE/DX = 0.0 ! ! D6 D(7,8,10,12) 34.6433 -DE/DX = 0.0 ! ! D7 D(9,8,10,11) 0.6441 -DE/DX = 0.0 ! ! D8 D(9,8,10,12) -169.0804 -DE/DX = 0.0 ! ! D9 D(8,10,12,13) 169.8497 -DE/DX = 0.0 ! ! D10 D(8,10,12,14) 0.0004 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) 0.0004 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) -169.8489 -DE/DX = 0.0 ! ! D13 D(10,12,14,15) 169.0822 -DE/DX = 0.0 ! ! D14 D(10,12,14,16) -34.6442 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -0.6423 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 155.6312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|17-Mar-2011|0||#N Geom=AllChec k Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1 |C,0.0041075669,-0.006173838,0.0056386146|C,0.0047003092,-0.0060774171 ,1.3885944265|H,0.9556410151,0.0230669286,-0.5447051987|H,-0.843207181 5,-0.4426597491,-0.5438859481|H,-0.8421378886,-0.4425070124,1.93890110 67|H,0.956711442,0.0232192337,1.9381129549|H,-1.5355951195,1.758717902 6,-0.3497767656|C,-0.5102742514,1.9184437355,-0.7169875082|H,-0.384545 236,1.7889082713,-1.8009348014|C,0.3972496252,2.6765578334,-0.00193384 41|H,1.2386935702,3.1572314778,-0.5262982402|C,0.3978631398,2.67663421 01,1.3954791368|H,1.2397627021,3.1573706769,1.9190532253|C,-0.50902985 02,1.9185898368,2.1114125569|H,-0.3823606778,1.7892003117,3.1952688823 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 17:06:20 2011.