Entering Link 1 = C:\G03W\l1.exe PID= 4396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.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, 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-G03RevC.01 3-Apr-2004 24-Oct-2012 ****************************************** %chk=C:\Users\user\Desktop\chair ts calc.chk Default route: MaxDisk=2000MB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check guess=read g eom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,46=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,46=1/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 11//2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,46=1/3(-6); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97713 -1.20619 0.2569 H -1.30098 -2.12582 -0.19824 H -0.82292 -1.27778 1.31761 C -1.41247 -0.00008 -0.27769 C -0.97722 1.20626 0.25657 H -1.80418 -0.00024 -1.27971 H -1.30077 2.12575 -0.1991 H -0.82319 1.27845 1.31727 C 0.97713 -1.20608 -0.25695 H 1.30059 -2.12585 0.19819 H 0.82292 -1.27771 -1.31765 C 1.41257 -0.00011 0.27779 C 0.97722 1.20611 -0.2566 H 1.80398 -0.00028 1.27991 H 1.30069 2.1257 0.19892 H 0.82329 1.27825 -1.31729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4571 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3926 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.4575 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3926 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(5,13) 2.0207 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.3925 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.4573 calculate D2E/DX2 analytically ! ! R17 R(8,13) 2.3924 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8231 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0077 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8686 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.5104 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 118.1875 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1874 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 119.0095 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 118.8798 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 113.8176 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8169 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.0136 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 118.8779 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 120.4927 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 118.1925 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.193 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 119.011 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 118.8825 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8098 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7835 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0899 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.7993 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.5071 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) 177.756 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) -35.8149 calculate D2E/DX2 analytically ! ! D7 D(6,4,5,7) 18.0623 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,8) 164.4914 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -177.7657 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -18.0927 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 35.8028 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -164.5242 calculate D2E/DX2 analytically ! ! D13 D(9,12,13,15) 177.7583 calculate D2E/DX2 analytically ! ! D14 D(9,12,13,16) -35.8221 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) 18.0854 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) 164.5051 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 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 -0.977133 -1.206188 0.256900 2 1 0 -1.300978 -2.125816 -0.198241 3 1 0 -0.822915 -1.277781 1.317608 4 6 0 -1.412471 -0.000078 -0.277694 5 6 0 -0.977222 1.206264 0.256567 6 1 0 -1.804180 -0.000239 -1.279705 7 1 0 -1.300771 2.125750 -0.199096 8 1 0 -0.823194 1.278454 1.317271 9 6 0 0.977128 -1.206083 -0.256947 10 1 0 1.300590 -2.125854 0.198185 11 1 0 0.822916 -1.277712 -1.317649 12 6 0 1.412574 -0.000105 0.277790 13 6 0 0.977220 1.206113 -0.256601 14 1 0 1.803975 -0.000278 1.279911 15 1 0 1.300694 2.125696 0.198918 16 1 0 0.823293 1.278247 -1.317293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 H 1.074249 1.801529 0.000000 4 C 1.389248 2.130142 2.127226 0.000000 5 C 2.412452 3.378524 2.705568 1.389294 0.000000 6 H 2.121197 2.437387 3.056310 1.075854 2.121236 7 H 3.378533 4.251566 3.756695 2.130211 1.075996 8 H 2.705833 3.756875 2.556235 2.127394 1.074257 9 C 2.020687 2.457463 2.392597 2.676763 3.146839 10 H 2.457083 2.631598 2.545900 3.479380 4.036688 11 H 2.392592 2.546229 3.106982 2.776835 3.448012 12 C 2.676896 3.479744 2.776885 2.879139 2.677107 13 C 3.146804 4.036749 3.447949 2.676932 2.020689 14 H 3.199271 4.042719 2.921299 3.573746 3.199693 15 H 4.036497 5.000179 4.164713 3.479560 2.457149 16 H 3.448483 4.165627 4.023181 2.777323 2.392503 6 7 8 9 10 6 H 0.000000 7 H 2.437410 0.000000 8 H 3.056415 1.801488 0.000000 9 C 3.199339 4.036494 3.448514 0.000000 10 H 4.042523 5.000105 4.165588 1.075989 0.000000 11 H 2.921474 4.164704 4.023241 1.074244 1.801463 12 C 3.573975 3.479787 2.777389 1.389223 2.130185 13 C 3.199721 2.457292 2.392446 2.412196 3.378373 14 H 4.423846 4.043131 2.922083 2.121220 2.437540 15 H 4.043039 2.631736 2.545473 3.378352 4.251550 16 H 2.922251 2.545638 3.106742 2.705530 3.756646 11 12 13 14 15 11 H 0.000000 12 C 2.127299 0.000000 13 C 2.705369 1.389269 0.000000 14 H 3.056408 1.075844 2.121267 0.000000 15 H 3.756519 2.130204 1.075995 2.437540 0.000000 16 H 2.555959 2.127375 1.074227 3.056441 1.801382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977135 -1.206186 0.256900 2 1 0 -1.300982 -2.125814 -0.198241 3 1 0 -0.822917 -1.277780 1.317608 4 6 0 -1.412471 -0.000076 -0.277694 5 6 0 -0.977220 1.206266 0.256567 6 1 0 -1.804180 -0.000236 -1.279705 7 1 0 -1.300767 2.125752 -0.199096 8 1 0 -0.823192 1.278455 1.317271 9 6 0 0.977126 -1.206085 -0.256947 10 1 0 1.300586 -2.125856 0.198185 11 1 0 0.822914 -1.277714 -1.317649 12 6 0 1.412574 -0.000108 0.277790 13 6 0 0.977222 1.206111 -0.256601 14 1 0 1.803975 -0.000281 1.279911 15 1 0 1.300698 2.125694 0.198918 16 1 0 0.823295 1.278245 -1.317293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906471 4.0332046 2.4714964 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7540882249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: C:\Users\user\Desktop\chair ts calc.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.554469027 A.U. after 11 cycles Convg = 0.3990D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 10 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 65.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18064 -10.18063 -10.18063 -10.16429 Alpha occ. eigenvalues -- -10.16427 -0.80945 -0.75413 -0.69865 -0.63359 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47459 -0.45426 -0.43561 Alpha occ. eigenvalues -- -0.40538 -0.37428 -0.36276 -0.35922 -0.35147 Alpha occ. eigenvalues -- -0.33795 -0.25141 -0.19866 Alpha virt. eigenvalues -- 0.00318 0.05035 0.11105 0.11487 0.13350 Alpha virt. eigenvalues -- 0.14410 0.15286 0.15850 0.19326 0.19533 Alpha virt. eigenvalues -- 0.20366 0.20555 0.22949 0.31508 0.32009 Alpha virt. eigenvalues -- 0.36212 0.36530 0.50414 0.50716 0.51346 Alpha virt. eigenvalues -- 0.52543 0.57457 0.57523 0.60770 0.63211 Alpha virt. eigenvalues -- 0.63418 0.65709 0.67286 0.73328 0.75327 Alpha virt. eigenvalues -- 0.80033 0.81749 0.82564 0.85337 0.87109 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91303 0.95033 0.95385 Alpha virt. eigenvalues -- 0.96034 0.97171 0.99105 1.07670 1.17176 Alpha virt. eigenvalues -- 1.18927 1.22742 1.23576 1.38006 1.39789 Alpha virt. eigenvalues -- 1.41902 1.54299 1.56238 1.56326 1.73333 Alpha virt. eigenvalues -- 1.74433 1.74783 1.79709 1.81789 1.90156 Alpha virt. eigenvalues -- 1.99385 2.02595 2.04825 2.07414 2.08751 Alpha virt. eigenvalues -- 2.10247 2.24484 2.27063 2.27315 2.27756 Alpha virt. eigenvalues -- 2.30197 2.30996 2.33057 2.50897 2.54265 Alpha virt. eigenvalues -- 2.60293 2.60510 2.77893 2.81351 2.86802 Alpha virt. eigenvalues -- 2.89758 4.17401 4.27045 4.28240 4.41846 Alpha virt. eigenvalues -- 4.42264 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088277 0.362202 0.377031 0.566700 -0.046237 -0.054918 2 H 0.362202 0.574606 -0.042438 -0.028267 0.005824 -0.007558 3 H 0.377031 -0.042438 0.571805 -0.033466 -0.009275 0.006000 4 C 0.566700 -0.028267 -0.033466 4.786227 0.566678 0.379941 5 C -0.046237 0.005824 -0.009275 0.566678 5.088271 -0.054911 6 H -0.054918 -0.007558 0.006000 0.379941 -0.054911 0.617833 7 H 0.005823 -0.000231 -0.000096 -0.028268 0.362204 -0.007558 8 H -0.009274 -0.000096 0.005321 -0.033448 0.377032 0.005997 9 C 0.137316 -0.008695 -0.020613 -0.038304 -0.023394 -0.001125 10 H -0.008710 -0.000773 -0.002024 0.001936 0.000595 -0.000045 11 H -0.020613 -0.002022 0.002257 -0.006974 -0.000204 0.001552 12 C -0.038306 0.001936 -0.006974 -0.052423 -0.038303 -0.000374 13 C -0.023393 0.000595 -0.000204 -0.038304 0.137345 -0.001119 14 H -0.001126 -0.000045 0.001553 -0.000375 -0.001120 0.000027 15 H 0.000595 -0.000002 -0.000044 0.001936 -0.008710 -0.000045 16 H -0.000205 -0.000044 0.000080 -0.006971 -0.020612 0.001549 7 8 9 10 11 12 1 C 0.005823 -0.009274 0.137316 -0.008710 -0.020613 -0.038306 2 H -0.000231 -0.000096 -0.008695 -0.000773 -0.002022 0.001936 3 H -0.000096 0.005321 -0.020613 -0.002024 0.002257 -0.006974 4 C -0.028268 -0.033448 -0.038304 0.001936 -0.006974 -0.052423 5 C 0.362204 0.377032 -0.023394 0.000595 -0.000204 -0.038303 6 H -0.007558 0.005997 -0.001125 -0.000045 0.001552 -0.000374 7 H 0.574622 -0.042447 0.000595 -0.000002 -0.000044 0.001937 8 H -0.042447 0.571790 -0.000204 -0.000044 0.000080 -0.006972 9 C 0.000595 -0.000204 5.088242 0.362200 0.377033 0.566703 10 H -0.000002 -0.000044 0.362200 0.574627 -0.042444 -0.028270 11 H -0.000044 0.000080 0.377033 -0.042444 0.571795 -0.033455 12 C 0.001937 -0.006972 0.566703 -0.028270 -0.033455 4.786230 13 C -0.008698 -0.020613 -0.046253 0.005826 -0.009278 0.566680 14 H -0.000045 0.001549 -0.054911 -0.007555 0.005998 0.379947 15 H -0.000771 -0.002028 0.005826 -0.000231 -0.000096 -0.028270 16 H -0.002026 0.002257 -0.009276 -0.000096 0.005322 -0.033444 13 14 15 16 1 C -0.023393 -0.001126 0.000595 -0.000205 2 H 0.000595 -0.000045 -0.000002 -0.000044 3 H -0.000204 0.001553 -0.000044 0.000080 4 C -0.038304 -0.000375 0.001936 -0.006971 5 C 0.137345 -0.001120 -0.008710 -0.020612 6 H -0.001119 0.000027 -0.000045 0.001549 7 H -0.008698 -0.000045 -0.000771 -0.002026 8 H -0.020613 0.001549 -0.002028 0.002257 9 C -0.046253 -0.054911 0.005826 -0.009276 10 H 0.005826 -0.007555 -0.000231 -0.000096 11 H -0.009278 0.005998 -0.000096 0.005322 12 C 0.566680 0.379947 -0.028270 -0.033444 13 C 5.088263 -0.054909 0.362202 0.377035 14 H -0.054909 0.617817 -0.007555 0.005997 15 H 0.362202 -0.007555 0.574649 -0.042453 16 H 0.377035 0.005997 -0.042453 0.571786 Mulliken atomic charges: 1 1 C -0.335162 2 H 0.145010 3 H 0.151090 4 C -0.036617 5 C -0.335184 6 H 0.114754 7 H 0.145005 8 H 0.151100 9 C -0.335139 10 H 0.145011 11 H 0.151094 12 C -0.036641 13 C -0.335175 14 H 0.114753 15 H 0.144999 16 H 0.151103 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039063 2 H 0.000000 3 H 0.000000 4 C 0.078137 5 C -0.039078 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.039035 10 H 0.000000 11 H 0.000000 12 C 0.078112 13 C -0.039073 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.104870 2 H 0.001599 3 H -0.022431 4 C -0.176584 5 C 0.104848 6 H 0.008473 7 H 0.001578 8 H -0.022417 9 C 0.105021 10 H 0.001576 11 H -0.022424 12 C -0.176781 13 C 0.105035 14 H 0.008520 15 H 0.001541 16 H -0.022424 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084038 2 H 0.000000 3 H 0.000000 4 C -0.168111 5 C 0.084009 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.084173 10 H 0.000000 11 H 0.000000 12 C -0.168261 13 C 0.084152 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.6172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0002 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2013 YY= -35.4639 ZZ= -36.1367 XY= 0.0004 XZ= 1.7049 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2673 YY= 2.4700 ZZ= 1.7973 XY= 0.0004 XZ= 1.7049 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0044 YYY= -0.0014 ZZZ= 0.0005 XYY= -0.0019 XXY= -0.0022 XXZ= -0.0012 XZZ= 0.0006 YZZ= 0.0014 YYZ= -0.0008 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7610 YYYY= -312.4218 ZZZZ= -90.7585 XXXY= 0.0030 XXXZ= 10.3585 YYYX= 0.0016 YYYZ= -0.0008 ZZZX= 1.5151 ZZZY= 0.0002 XXYY= -110.9378 XXZZ= -72.9790 YYZZ= -69.1443 XXYZ= -0.0003 YYXZ= 3.5239 ZZXY= 0.0000 N-N= 2.317540882249D+02 E-N=-1.005903409961D+03 KE= 2.325126114340D+02 Exact polarizability: 70.005 0.000 75.268 5.134 0.000 52.280 Approx polarizability: 123.970 0.000 120.982 11.601 0.000 77.549 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005828215 -0.002124524 -0.004179842 2 1 -0.003731028 -0.008023820 -0.002748807 3 1 0.000715578 -0.001051648 0.009235476 4 6 -0.009030147 0.000035622 0.004130639 5 6 0.005849987 0.002120095 -0.004190545 6 1 -0.002581878 0.000000103 -0.009831131 7 1 -0.003743399 0.008011833 -0.002749441 8 1 0.000703834 0.001036831 0.009230309 9 6 -0.005838248 -0.002209303 0.004198356 10 1 0.003748496 -0.008020238 0.002746604 11 1 -0.000709838 -0.001035804 -0.009239226 12 6 0.008991009 0.000030124 -0.004146832 13 6 -0.005827860 0.002189816 0.004212307 14 1 0.002588788 -0.000000299 0.009831107 15 1 0.003745873 0.008014644 0.002754245 16 1 -0.000709383 0.001026569 -0.009253219 ------------------------------------------------------------------- Cartesian Forces: Max 0.009831131 RMS 0.005243705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012686127 RMS 0.005091460 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02340 0.00519 0.01785 0.01851 0.02082 Eigenvalues --- 0.02195 0.02591 0.02600 0.02916 0.02917 Eigenvalues --- 0.03111 0.03223 0.04926 0.06708 0.07597 Eigenvalues --- 0.09090 0.10631 0.10843 0.11243 0.11733 Eigenvalues --- 0.11980 0.13986 0.14373 0.15191 0.15751 Eigenvalues --- 0.19140 0.20397 0.24243 0.35025 0.35167 Eigenvalues --- 0.36857 0.36880 0.38193 0.38257 0.39607 Eigenvalues --- 0.40377 0.41418 0.41610 0.43982 0.50917 Eigenvalues --- 0.51643 0.526061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01094 0.00961 0.09015 -0.40186 -0.24729 R6 R7 R8 R9 R10 1 -0.12381 -0.24751 -0.12378 -0.09018 0.00000 R11 R12 R13 R14 R15 1 -0.01093 -0.00961 0.40188 0.24738 0.12374 R16 R17 R18 R19 R20 1 0.24749 0.12371 0.01092 0.00961 0.09015 R21 R22 R23 R24 A1 1 -0.09017 0.00000 -0.01093 -0.00960 -0.03122 A2 A3 A4 A5 A6 1 -0.05709 -0.05606 0.00000 -0.01161 0.01161 A7 A8 A9 A10 A11 1 0.05710 0.05606 0.03119 -0.03119 -0.05707 A12 A13 A14 A15 A16 1 -0.05605 0.00000 -0.01162 0.01162 0.05710 A17 A18 D1 D2 D3 1 0.05606 0.03120 -0.15687 -0.15458 0.11787 D4 D5 D6 D7 D8 1 0.12016 -0.15687 0.11799 -0.15455 0.12031 D9 D10 D11 D12 D13 1 -0.15692 -0.15462 0.11789 0.12019 -0.15688 D14 D15 D16 1 0.11794 -0.15456 0.12026 RFO step: Lambda0=1.490667433D-10 Lambda=-4.54887585D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02024979 RMS(Int)= 0.00058162 Iteration 2 RMS(Cart)= 0.00039534 RMS(Int)= 0.00036233 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00036233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00758 0.00000 0.02401 0.02399 2.05730 R2 2.03004 0.00941 0.00000 0.02496 0.02495 2.05498 R3 2.62530 0.01266 0.00000 0.02877 0.02877 2.65407 R4 3.81854 -0.00167 0.00000 -0.05074 -0.05086 3.76768 R5 4.64321 0.00269 0.00000 0.01008 0.01013 4.65334 R6 4.52134 -0.00022 0.00000 -0.01052 -0.01050 4.51084 R7 4.64393 0.00266 0.00000 0.00943 0.00948 4.65341 R8 4.52135 -0.00023 0.00000 -0.01054 -0.01052 4.51083 R9 2.62538 0.01262 0.00000 0.02869 0.02869 2.65408 R10 2.03307 0.01011 0.00000 0.02613 0.02613 2.05920 R11 2.03334 0.00758 0.00000 0.02399 0.02397 2.05730 R12 2.03005 0.00939 0.00000 0.02494 0.02493 2.05498 R13 3.81855 -0.00168 0.00000 -0.05072 -0.05084 3.76771 R14 4.64334 0.00268 0.00000 0.00997 0.01002 4.65336 R15 4.52118 -0.00020 0.00000 -0.01036 -0.01034 4.51084 R16 4.64361 0.00265 0.00000 0.00973 0.00977 4.65338 R17 4.52107 -0.00021 0.00000 -0.01026 -0.01024 4.51083 R18 2.03332 0.00756 0.00000 0.02400 0.02397 2.05729 R19 2.03003 0.00941 0.00000 0.02497 0.02495 2.05498 R20 2.62525 0.01269 0.00000 0.02882 0.02881 2.65407 R21 2.62534 0.01265 0.00000 0.02873 0.02873 2.65407 R22 2.03305 0.01011 0.00000 0.02615 0.02615 2.05920 R23 2.03334 0.00757 0.00000 0.02399 0.02396 2.05730 R24 2.03000 0.00941 0.00000 0.02499 0.02498 2.05498 A1 1.98659 -0.00087 0.00000 -0.01622 -0.01697 1.96962 A2 2.07708 0.00146 0.00000 -0.00692 -0.00751 2.06957 A3 2.07465 -0.00038 0.00000 -0.01108 -0.01168 2.06297 A4 2.10330 -0.00026 0.00000 -0.00482 -0.00536 2.09795 A5 2.06276 -0.00023 0.00000 -0.00679 -0.00732 2.05544 A6 2.06276 -0.00024 0.00000 -0.00680 -0.00733 2.05543 A7 2.07711 0.00145 0.00000 -0.00696 -0.00755 2.06956 A8 2.07484 -0.00040 0.00000 -0.01125 -0.01185 2.06299 A9 1.98649 -0.00085 0.00000 -0.01611 -0.01687 1.96963 A10 1.98648 -0.00085 0.00000 -0.01610 -0.01686 1.96962 A11 2.07718 0.00146 0.00000 -0.00700 -0.00759 2.06959 A12 2.07481 -0.00040 0.00000 -0.01123 -0.01184 2.06298 A13 2.10300 -0.00021 0.00000 -0.00453 -0.00506 2.09793 A14 2.06285 -0.00026 0.00000 -0.00689 -0.00742 2.05543 A15 2.06286 -0.00026 0.00000 -0.00690 -0.00743 2.05543 A16 2.07713 0.00146 0.00000 -0.00698 -0.00756 2.06957 A17 2.07489 -0.00041 0.00000 -0.01130 -0.01190 2.06299 A18 1.98636 -0.00084 0.00000 -0.01599 -0.01674 1.96961 D1 -3.10291 0.00188 0.00000 0.00006 0.00024 -3.10267 D2 -0.31573 -0.00047 0.00000 -0.05915 -0.05889 -0.37462 D3 0.62481 0.00179 0.00000 0.06807 0.06783 0.69264 D4 -2.87119 -0.00056 0.00000 0.00886 0.00870 -2.86250 D5 3.10243 -0.00186 0.00000 0.00032 0.00014 3.10257 D6 -0.62509 -0.00178 0.00000 -0.06788 -0.06763 -0.69271 D7 0.31525 0.00049 0.00000 0.05953 0.05927 0.37452 D8 2.87092 0.00057 0.00000 -0.00866 -0.00850 2.86242 D9 -3.10260 0.00188 0.00000 -0.00024 -0.00006 -3.10265 D10 -0.31578 -0.00046 0.00000 -0.05913 -0.05886 -0.37464 D11 0.62488 0.00178 0.00000 0.06800 0.06775 0.69262 D12 -2.87149 -0.00056 0.00000 0.00911 0.00894 -2.86255 D13 3.10247 -0.00187 0.00000 0.00031 0.00013 3.10259 D14 -0.62521 -0.00177 0.00000 -0.06773 -0.06748 -0.69269 D15 0.31565 0.00047 0.00000 0.05920 0.05893 0.37458 D16 2.87116 0.00057 0.00000 -0.00884 -0.00867 2.86248 Item Value Threshold Converged? Maximum Force 0.012686 0.000450 NO RMS Force 0.005091 0.000300 NO Maximum Displacement 0.036825 0.001800 NO RMS Displacement 0.020112 0.001200 NO Predicted change in Energy=-2.388574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965258 -1.217508 0.249300 2 1 0 -1.315383 -2.145172 -0.200227 3 1 0 -0.827310 -1.295318 1.325155 4 6 0 -1.430551 0.000033 -0.273811 5 6 0 -0.965236 1.217605 0.249215 6 1 0 -1.817972 0.000007 -1.292297 7 1 0 -1.315277 2.145235 -0.200445 8 1 0 -0.827346 1.295530 1.325068 9 6 0 0.965165 -1.217546 -0.249295 10 1 0 1.315214 -2.145226 0.200242 11 1 0 0.827223 -1.295359 -1.325150 12 6 0 1.430497 -0.000023 0.273814 13 6 0 0.965236 1.217551 -0.249246 14 1 0 1.817855 -0.000053 1.292324 15 1 0 1.315309 2.145183 0.200377 16 1 0 0.827360 1.295450 -1.325101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088679 0.000000 3 H 1.087451 1.813079 0.000000 4 C 1.404475 2.149554 2.144418 0.000000 5 C 2.435113 3.410699 2.737052 1.404477 0.000000 6 H 2.141491 2.459065 3.083883 1.089683 2.141486 7 H 3.410693 4.290407 3.795125 2.149549 1.088678 8 H 2.737090 3.795146 2.590848 2.144431 1.087449 9 C 1.993772 2.462478 2.387030 2.687481 3.147208 10 H 2.462442 2.660905 2.564797 3.516545 4.063432 11 H 2.387036 2.564838 3.124356 2.807294 3.465043 12 C 2.687472 3.516565 2.807276 2.912986 2.687519 13 C 3.147200 4.063438 3.465036 2.687517 1.993786 14 H 3.211824 4.080003 2.945453 3.606234 3.211910 15 H 4.063381 5.048581 4.206304 3.516571 2.462452 16 H 3.465137 4.206491 4.058802 2.807397 2.387033 6 7 8 9 10 6 H 0.000000 7 H 2.459034 0.000000 8 H 3.083881 1.813082 0.000000 9 C 3.211874 4.063385 3.465150 0.000000 10 H 4.080019 5.048573 4.206495 1.088673 0.000000 11 H 2.945524 4.206300 4.058813 1.087449 1.813072 12 C 3.606279 3.516579 2.807391 1.404471 2.149558 13 C 3.211948 2.462462 2.387027 2.435097 3.410688 14 H 4.460886 4.080090 2.945624 2.141486 2.459077 15 H 4.080111 2.660947 2.564724 3.410682 4.290409 16 H 2.945679 2.564737 3.124331 2.737060 3.795119 11 12 13 14 15 11 H 0.000000 12 C 2.144416 0.000000 13 C 2.737030 1.404474 0.000000 14 H 3.083884 1.089683 2.141485 0.000000 15 H 3.795101 2.149552 1.088675 2.459052 0.000000 16 H 2.590809 2.144425 1.087447 3.083881 1.813071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963697 -1.217580 0.254925 2 1 0 -1.316393 -2.145258 -0.192558 3 1 0 -0.819468 -1.295391 1.329956 4 6 0 -1.432099 -0.000059 -0.265451 5 6 0 -0.963800 1.217533 0.254859 6 1 0 -1.825458 -0.000097 -1.281658 7 1 0 -1.316508 2.145149 -0.192742 8 1 0 -0.819636 1.295457 1.329890 9 6 0 0.963782 -1.217515 -0.254931 10 1 0 1.316497 -2.145181 0.192548 11 1 0 0.819566 -1.295327 -1.329963 12 6 0 1.432097 0.000027 0.265463 13 6 0 0.963728 1.217582 -0.254863 14 1 0 1.825395 0.000010 1.281694 15 1 0 1.316373 2.145228 0.192717 16 1 0 0.819570 1.295482 -1.329894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5181365 4.0231980 2.4449005 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2482492045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556921638 A.U. after 11 cycles Convg = 0.6151D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001268496 -0.000202578 -0.000367992 2 1 -0.000308624 -0.000455181 -0.000154025 3 1 -0.000107607 -0.000117132 0.000496622 4 6 -0.001184825 0.000003507 0.000471371 5 6 0.001269591 0.000200833 -0.000370275 6 1 0.000061586 -0.000000754 -0.000592340 7 1 -0.000310568 0.000455560 -0.000152325 8 1 -0.000107193 0.000116080 0.000497160 9 6 -0.001273266 -0.000204716 0.000367441 10 1 0.000311462 -0.000457558 0.000155619 11 1 0.000107991 -0.000116682 -0.000497824 12 6 0.001184217 0.000003569 -0.000470409 13 6 -0.001269653 0.000203025 0.000369609 14 1 -0.000059717 -0.000000403 0.000591938 15 1 0.000311080 0.000456861 0.000154343 16 1 0.000107030 0.000115569 -0.000498912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273266 RMS 0.000530826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000884461 RMS 0.000342350 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02339 0.00551 0.01785 0.01886 0.02082 Eigenvalues --- 0.02194 0.02591 0.02599 0.02914 0.02915 Eigenvalues --- 0.03127 0.03291 0.04925 0.06708 0.07586 Eigenvalues --- 0.09084 0.10624 0.10837 0.11238 0.11724 Eigenvalues --- 0.11971 0.13976 0.14369 0.15187 0.15763 Eigenvalues --- 0.19135 0.20385 0.24239 0.35023 0.35163 Eigenvalues --- 0.36593 0.36853 0.38127 0.38257 0.39606 Eigenvalues --- 0.40376 0.41386 0.41609 0.43979 0.50917 Eigenvalues --- 0.51638 0.521471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01050 0.00942 0.09003 -0.40420 -0.24658 R6 R7 R8 R9 R10 1 -0.12348 -0.24679 -0.12346 -0.09005 0.00000 R11 R12 R13 R14 R15 1 -0.01049 -0.00941 0.40422 0.24665 0.12340 R16 R17 R18 R19 R20 1 0.24677 0.12338 0.01048 0.00942 0.09002 R21 R22 R23 R24 A1 1 -0.09004 0.00000 -0.01049 -0.00940 -0.03774 A2 A3 A4 A5 A6 1 -0.06216 -0.06138 0.00000 -0.01149 0.01149 A7 A8 A9 A10 A11 1 0.06220 0.06140 0.03774 -0.03774 -0.06217 A12 A13 A14 A15 A16 1 -0.06139 0.00000 -0.01150 0.01149 0.06218 A17 A18 D1 D2 D3 1 0.06140 0.03774 -0.15497 -0.15234 0.11587 D4 D5 D6 D7 D8 1 0.11851 -0.15496 0.11598 -0.15229 0.11865 D9 D10 D11 D12 D13 1 -0.15501 -0.15236 0.11588 0.11853 -0.15497 D14 D15 D16 1 0.11593 -0.15230 0.11859 RFO step: Lambda0=9.026522585D-12 Lambda=-1.05604471D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00643408 RMS(Int)= 0.00006433 Iteration 2 RMS(Cart)= 0.00004958 RMS(Int)= 0.00004595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00051 0.00000 0.00215 0.00215 2.05945 R2 2.05498 0.00048 0.00000 0.00206 0.00205 2.05704 R3 2.65407 0.00088 0.00000 0.00476 0.00476 2.65884 R4 3.76768 -0.00044 0.00000 -0.04124 -0.04125 3.72643 R5 4.65334 0.00007 0.00000 -0.02636 -0.02636 4.62699 R6 4.51084 0.00001 0.00000 -0.02086 -0.02086 4.48998 R7 4.65341 0.00006 0.00000 -0.02643 -0.02643 4.62698 R8 4.51083 0.00001 0.00000 -0.02085 -0.02085 4.48998 R9 2.65408 0.00088 0.00000 0.00476 0.00476 2.65883 R10 2.05920 0.00053 0.00000 0.00170 0.00170 2.06090 R11 2.05730 0.00051 0.00000 0.00215 0.00215 2.05945 R12 2.05498 0.00048 0.00000 0.00206 0.00206 2.05704 R13 3.76771 -0.00044 0.00000 -0.04126 -0.04127 3.72644 R14 4.65336 0.00006 0.00000 -0.02638 -0.02638 4.62698 R15 4.51084 0.00001 0.00000 -0.02085 -0.02085 4.48999 R16 4.65338 0.00006 0.00000 -0.02640 -0.02639 4.62698 R17 4.51083 0.00001 0.00000 -0.02084 -0.02084 4.48999 R18 2.05729 0.00052 0.00000 0.00216 0.00216 2.05945 R19 2.05498 0.00048 0.00000 0.00206 0.00206 2.05704 R20 2.65407 0.00088 0.00000 0.00477 0.00477 2.65884 R21 2.65407 0.00088 0.00000 0.00476 0.00476 2.65883 R22 2.05920 0.00053 0.00000 0.00170 0.00170 2.06090 R23 2.05730 0.00051 0.00000 0.00216 0.00215 2.05945 R24 2.05498 0.00048 0.00000 0.00206 0.00206 2.05704 A1 1.96962 -0.00006 0.00000 -0.00515 -0.00525 1.96437 A2 2.06957 -0.00008 0.00000 -0.00490 -0.00498 2.06459 A3 2.06297 0.00001 0.00000 -0.00337 -0.00345 2.05952 A4 2.09795 0.00017 0.00000 -0.00347 -0.00354 2.09441 A5 2.05544 -0.00014 0.00000 -0.00203 -0.00210 2.05334 A6 2.05543 -0.00013 0.00000 -0.00202 -0.00209 2.05333 A7 2.06956 -0.00008 0.00000 -0.00489 -0.00497 2.06459 A8 2.06299 0.00001 0.00000 -0.00339 -0.00347 2.05952 A9 1.96963 -0.00006 0.00000 -0.00516 -0.00526 1.96437 A10 1.96962 -0.00006 0.00000 -0.00515 -0.00525 1.96437 A11 2.06959 -0.00008 0.00000 -0.00492 -0.00499 2.06459 A12 2.06298 0.00001 0.00000 -0.00338 -0.00346 2.05952 A13 2.09793 0.00017 0.00000 -0.00346 -0.00352 2.09441 A14 2.05543 -0.00014 0.00000 -0.00203 -0.00210 2.05333 A15 2.05543 -0.00014 0.00000 -0.00203 -0.00210 2.05333 A16 2.06957 -0.00008 0.00000 -0.00490 -0.00498 2.06459 A17 2.06299 0.00001 0.00000 -0.00339 -0.00347 2.05952 A18 1.96961 -0.00006 0.00000 -0.00515 -0.00525 1.96437 D1 -3.10267 0.00007 0.00000 0.00291 0.00293 -3.09974 D2 -0.37462 -0.00022 0.00000 -0.01745 -0.01742 -0.39204 D3 0.69264 0.00030 0.00000 0.02618 0.02615 0.71879 D4 -2.86250 0.00000 0.00000 0.00582 0.00580 -2.85669 D5 3.10257 -0.00007 0.00000 -0.00281 -0.00284 3.09973 D6 -0.69271 -0.00030 0.00000 -0.02612 -0.02609 -0.71880 D7 0.37452 0.00023 0.00000 0.01755 0.01752 0.39203 D8 2.86242 0.00000 0.00000 -0.00576 -0.00574 2.85668 D9 -3.10265 0.00007 0.00000 0.00289 0.00291 -3.09974 D10 -0.37464 -0.00022 0.00000 -0.01744 -0.01741 -0.39205 D11 0.69262 0.00030 0.00000 0.02620 0.02617 0.71879 D12 -2.86255 0.00000 0.00000 0.00587 0.00585 -2.85670 D13 3.10259 -0.00007 0.00000 -0.00284 -0.00286 3.09973 D14 -0.69269 -0.00030 0.00000 -0.02614 -0.02610 -0.71880 D15 0.37458 0.00023 0.00000 0.01749 0.01746 0.39204 D16 2.86248 0.00000 0.00000 -0.00581 -0.00579 2.85670 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.020303 0.001800 NO RMS Displacement 0.006439 0.001200 NO Predicted change in Energy=-5.347000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954548 -1.218451 0.247158 2 1 0 -1.311468 -2.145176 -0.201715 3 1 0 -0.825256 -1.299384 1.324956 4 6 0 -1.429818 0.000053 -0.271498 5 6 0 -0.954497 1.218546 0.247133 6 1 0 -1.814220 0.000051 -1.292088 7 1 0 -1.311374 2.145275 -0.201764 8 1 0 -0.825209 1.299499 1.324930 9 6 0 0.954437 -1.218498 -0.247146 10 1 0 1.311317 -2.145230 0.201741 11 1 0 0.825143 -1.299442 -1.324943 12 6 0 1.429759 -0.000006 0.271490 13 6 0 0.954492 1.218499 -0.247164 14 1 0 1.814152 -0.000006 1.292083 15 1 0 1.311410 2.145221 0.201714 16 1 0 0.825206 1.299438 -1.324962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089815 0.000000 3 H 1.088538 1.811765 0.000000 4 C 1.406995 2.149624 2.145390 0.000000 5 C 2.436997 3.412260 2.741966 1.406995 0.000000 6 H 2.143143 2.458388 3.084720 1.090582 2.143141 7 H 3.412259 4.290451 3.799060 2.149621 1.089815 8 H 2.741969 3.799063 2.598883 2.145389 1.088538 9 C 1.971943 2.448493 2.375995 2.677709 3.134888 10 H 2.448495 2.653635 2.557736 3.512835 4.055979 11 H 2.375998 2.557736 3.121824 2.807719 3.461041 12 C 2.677708 3.512834 2.807715 2.910672 2.677711 13 C 3.134887 4.055977 3.461040 2.677711 1.971946 14 H 3.200340 4.074639 2.942097 3.601129 3.200345 15 H 4.055974 5.044775 4.206224 3.512835 2.448494 16 H 3.461048 4.206236 4.062014 2.807725 2.375999 6 7 8 9 10 6 H 0.000000 7 H 2.458383 0.000000 8 H 3.084719 1.811764 0.000000 9 C 3.200347 4.055974 3.461051 0.000000 10 H 4.074645 5.044775 4.206240 1.089814 0.000000 11 H 2.942108 4.206223 4.062017 1.088538 1.811763 12 C 3.601135 3.512835 2.807727 1.406996 2.149623 13 C 3.200351 2.448494 2.376000 2.436997 3.412259 14 H 4.454551 4.074645 2.942112 2.143142 2.458388 15 H 4.074649 2.653637 2.557734 3.412259 4.290451 16 H 2.942118 2.557731 3.121826 2.741967 3.799060 11 12 13 14 15 11 H 0.000000 12 C 2.145388 0.000000 13 C 2.741964 1.406995 0.000000 14 H 3.084720 1.090582 2.143141 0.000000 15 H 3.799058 2.149622 1.089815 2.458385 0.000000 16 H 2.598879 2.145389 1.088538 3.084719 1.811763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952613 -1.218511 0.254239 2 1 0 -1.312825 -2.145245 -0.191978 3 1 0 -0.815311 -1.299448 1.331045 4 6 0 -1.431767 -0.000020 -0.260861 5 6 0 -0.952648 1.218486 0.254235 6 1 0 -1.823742 -0.000026 -1.278566 7 1 0 -1.312884 2.145206 -0.191990 8 1 0 -0.815357 1.299434 1.331042 9 6 0 0.952646 -1.218486 -0.254239 10 1 0 1.312886 -2.145209 0.191976 11 1 0 0.815350 -1.299425 -1.331046 12 6 0 1.431766 0.000019 0.260861 13 6 0 0.952615 1.218511 -0.254235 14 1 0 1.823734 0.000023 1.278570 15 1 0 1.312826 2.145242 0.191986 16 1 0 0.815321 1.299454 -1.331042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151579 4.0621092 2.4564379 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5492335111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.556981665 A.U. after 11 cycles Convg = 0.1364D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180072 -0.000135873 0.000027358 2 1 0.000002683 -0.000007717 0.000012064 3 1 -0.000020474 -0.000012332 -0.000012048 4 6 -0.000158624 -0.000000195 -0.000109141 5 6 0.000179651 0.000135905 0.000027013 6 1 0.000041355 -0.000000122 0.000022062 7 1 0.000002666 0.000007969 0.000012101 8 1 -0.000019978 0.000012269 -0.000011775 9 6 -0.000180081 -0.000134945 -0.000027734 10 1 -0.000002695 -0.000008289 -0.000011621 11 1 0.000020330 -0.000012388 0.000011908 12 6 0.000158473 -0.000000125 0.000109605 13 6 -0.000179870 0.000135614 -0.000027615 14 1 -0.000041067 -0.000000118 -0.000022317 15 1 -0.000002585 0.000008155 -0.000011725 16 1 0.000020143 0.000012193 0.000011864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180081 RMS 0.000077496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170601 RMS 0.000049800 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02338 0.00486 0.01784 0.01878 0.02082 Eigenvalues --- 0.02194 0.02590 0.02598 0.02913 0.02914 Eigenvalues --- 0.03113 0.03279 0.04925 0.06708 0.07589 Eigenvalues --- 0.09080 0.10620 0.10831 0.11234 0.11716 Eigenvalues --- 0.11965 0.13969 0.14365 0.15185 0.15763 Eigenvalues --- 0.19130 0.20373 0.24236 0.35019 0.35160 Eigenvalues --- 0.36590 0.36849 0.38129 0.38257 0.39605 Eigenvalues --- 0.40376 0.41387 0.41607 0.43976 0.50916 Eigenvalues --- 0.51634 0.520081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01039 -0.00938 -0.08998 0.40474 0.24642 R6 R7 R8 R9 R10 1 0.12341 0.24663 0.12340 0.09000 0.00000 R11 R12 R13 R14 R15 1 0.01038 0.00936 -0.40473 -0.24648 -0.12333 R16 R17 R18 R19 R20 1 -0.24659 -0.12330 -0.01037 -0.00937 -0.08998 R21 R22 R23 R24 A1 1 0.08999 0.00000 0.01038 0.00935 0.04008 A2 A3 A4 A5 A6 1 0.06400 0.06329 0.00000 0.01146 -0.01145 A7 A8 A9 A10 A11 1 -0.06404 -0.06331 -0.04007 0.04008 0.06402 A12 A13 A14 A15 A16 1 0.06330 0.00000 0.01146 -0.01145 -0.06403 A17 A18 D1 D2 D3 1 -0.06330 -0.04007 0.15431 0.15156 -0.11516 D4 D5 D6 D7 D8 1 -0.11792 0.15430 -0.11525 0.15150 -0.11805 D9 D10 D11 D12 D13 1 0.15435 0.15158 -0.11517 -0.11793 0.15431 D14 D15 D16 1 -0.11520 0.15151 -0.11799 RFO step: Lambda0=5.646576956D-13 Lambda=-2.82117404D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137996 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 R2 2.05704 -0.00002 0.00000 0.00010 0.00010 2.05714 R3 2.65884 0.00017 0.00000 0.00095 0.00095 2.65979 R4 3.72643 -0.00006 0.00000 -0.00828 -0.00828 3.71815 R5 4.62699 -0.00003 0.00000 -0.00614 -0.00614 4.62085 R6 4.48998 0.00001 0.00000 -0.00454 -0.00454 4.48545 R7 4.62698 -0.00003 0.00000 -0.00613 -0.00613 4.62085 R8 4.48998 0.00001 0.00000 -0.00453 -0.00453 4.48545 R9 2.65883 0.00017 0.00000 0.00095 0.00095 2.65979 R10 2.06090 -0.00004 0.00000 -0.00009 -0.00009 2.06081 R11 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 R12 2.05704 -0.00001 0.00000 0.00010 0.00010 2.05714 R13 3.72644 -0.00006 0.00000 -0.00828 -0.00828 3.71815 R14 4.62698 -0.00003 0.00000 -0.00614 -0.00614 4.62085 R15 4.48999 0.00001 0.00000 -0.00454 -0.00454 4.48545 R16 4.62698 -0.00003 0.00000 -0.00614 -0.00614 4.62085 R17 4.48999 0.00001 0.00000 -0.00454 -0.00454 4.48545 R18 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 R19 2.05704 -0.00002 0.00000 0.00010 0.00010 2.05714 R20 2.65884 0.00017 0.00000 0.00095 0.00095 2.65979 R21 2.65883 0.00017 0.00000 0.00095 0.00095 2.65979 R22 2.06090 -0.00004 0.00000 -0.00009 -0.00009 2.06081 R23 2.05945 0.00002 0.00000 0.00013 0.00013 2.05958 R24 2.05704 -0.00002 0.00000 0.00010 0.00010 2.05714 A1 1.96437 -0.00002 0.00000 -0.00096 -0.00096 1.96341 A2 2.06459 0.00000 0.00000 -0.00070 -0.00070 2.06389 A3 2.05952 0.00000 0.00000 -0.00062 -0.00063 2.05889 A4 2.09441 0.00004 0.00000 -0.00081 -0.00082 2.09359 A5 2.05334 -0.00002 0.00000 -0.00022 -0.00022 2.05312 A6 2.05333 -0.00002 0.00000 -0.00022 -0.00022 2.05312 A7 2.06459 0.00000 0.00000 -0.00070 -0.00070 2.06389 A8 2.05952 0.00000 0.00000 -0.00063 -0.00063 2.05889 A9 1.96437 -0.00002 0.00000 -0.00096 -0.00096 1.96341 A10 1.96437 -0.00002 0.00000 -0.00095 -0.00096 1.96341 A11 2.06459 0.00000 0.00000 -0.00070 -0.00070 2.06389 A12 2.05952 0.00000 0.00000 -0.00062 -0.00062 2.05889 A13 2.09441 0.00004 0.00000 -0.00081 -0.00082 2.09359 A14 2.05333 -0.00002 0.00000 -0.00022 -0.00022 2.05312 A15 2.05333 -0.00002 0.00000 -0.00021 -0.00022 2.05312 A16 2.06459 0.00000 0.00000 -0.00070 -0.00070 2.06389 A17 2.05952 0.00000 0.00000 -0.00063 -0.00063 2.05889 A18 1.96437 -0.00002 0.00000 -0.00095 -0.00096 1.96341 D1 -3.09974 -0.00002 0.00000 0.00048 0.00048 -3.09926 D2 -0.39204 -0.00003 0.00000 -0.00268 -0.00268 -0.39472 D3 0.71879 0.00001 0.00000 0.00430 0.00430 0.72310 D4 -2.85669 0.00000 0.00000 0.00114 0.00114 -2.85555 D5 3.09973 0.00002 0.00000 -0.00047 -0.00047 3.09926 D6 -0.71880 -0.00001 0.00000 -0.00429 -0.00429 -0.72309 D7 0.39203 0.00003 0.00000 0.00269 0.00269 0.39472 D8 2.85668 0.00000 0.00000 -0.00113 -0.00113 2.85556 D9 -3.09974 -0.00002 0.00000 0.00048 0.00048 -3.09926 D10 -0.39205 -0.00003 0.00000 -0.00267 -0.00267 -0.39472 D11 0.71879 0.00001 0.00000 0.00430 0.00430 0.72310 D12 -2.85670 0.00000 0.00000 0.00115 0.00115 -2.85556 D13 3.09973 0.00002 0.00000 -0.00048 -0.00048 3.09926 D14 -0.71880 -0.00001 0.00000 -0.00430 -0.00430 -0.72309 D15 0.39204 0.00003 0.00000 0.00268 0.00268 0.39472 D16 2.85670 0.00000 0.00000 -0.00114 -0.00114 2.85556 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004102 0.001800 NO RMS Displacement 0.001380 0.001200 NO Predicted change in Energy=-1.410573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952381 -1.218601 0.246789 2 1 0 -1.310186 -2.145204 -0.201795 3 1 0 -0.824667 -1.299905 1.324800 4 6 0 -1.429358 0.000054 -0.271312 5 6 0 -0.952327 1.218696 0.246770 6 1 0 -1.813267 0.000054 -1.292038 7 1 0 -1.310092 2.145308 -0.201828 8 1 0 -0.824608 1.300011 1.324779 9 6 0 0.952269 -1.218647 -0.246778 10 1 0 1.310033 -2.145258 0.201823 11 1 0 0.824551 -1.299964 -1.324787 12 6 0 1.429299 -0.000004 0.271302 13 6 0 0.952322 1.218650 -0.246801 14 1 0 1.813207 -0.000003 1.292029 15 1 0 1.310127 2.145254 0.201782 16 1 0 0.824606 1.299952 -1.324811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088590 1.811285 0.000000 4 C 1.407500 2.149690 2.145488 0.000000 5 C 2.437297 3.412491 2.742590 1.407500 0.000000 6 H 2.143417 2.458425 3.084650 1.090536 2.143417 7 H 3.412492 4.290512 3.799437 2.149690 1.089883 8 H 2.742589 3.799437 2.599916 2.145488 1.088590 9 C 1.967562 2.445247 2.373597 2.675440 3.132366 10 H 2.445247 2.651124 2.555904 3.511479 4.054193 11 H 2.373597 2.555904 3.120935 2.807127 3.459875 12 C 2.675441 3.511479 2.807127 2.909700 2.675439 13 C 3.132366 4.054193 3.459875 2.675440 1.967562 14 H 3.197810 4.072958 2.940953 3.599759 3.197808 15 H 4.054194 5.043505 4.205667 3.511478 2.445247 16 H 3.459873 4.205663 4.061995 2.807125 2.373597 6 7 8 9 10 6 H 0.000000 7 H 2.458426 0.000000 8 H 3.084650 1.811285 0.000000 9 C 3.197810 4.054194 3.459873 0.000000 10 H 4.072958 5.043505 4.205663 1.089883 0.000000 11 H 2.940953 4.205667 4.061994 1.088590 1.811285 12 C 3.599759 3.511478 2.807125 1.407500 2.149690 13 C 3.197808 2.445247 2.373597 2.437297 3.412491 14 H 4.452945 4.072955 2.940949 2.143417 2.458425 15 H 4.072956 2.651122 2.555905 3.412492 4.290512 16 H 2.940949 2.555905 3.120935 2.742589 3.799437 11 12 13 14 15 11 H 0.000000 12 C 2.145488 0.000000 13 C 2.742590 1.407500 0.000000 14 H 3.084650 1.090536 2.143417 0.000000 15 H 3.799437 2.149690 1.089883 2.458425 0.000000 16 H 2.599916 2.145488 1.088590 3.084650 1.811285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950377 1.218646 0.254197 2 1 0 1.311649 2.145252 -0.191594 3 1 0 0.814265 1.299957 1.331179 4 6 0 1.431399 -0.000004 -0.260162 5 6 0 0.950369 -1.218651 0.254198 6 1 0 1.823250 -0.000006 -1.277865 7 1 0 1.311636 -2.145260 -0.191591 8 1 0 0.814256 -1.299959 1.331180 9 6 0 -0.950370 1.218652 -0.254197 10 1 0 -1.311636 2.145259 0.191595 11 1 0 -0.814258 1.299962 -1.331179 12 6 0 -1.431399 0.000004 0.260162 13 6 0 -0.950376 -1.218646 -0.254198 14 1 0 -1.823249 0.000004 1.277866 15 1 0 -1.311648 -2.145253 0.191591 16 1 0 -0.814263 -1.299955 -1.331180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147126 4.0708588 2.4592039 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6263839800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.556983031 A.U. after 12 cycles Convg = 0.4070D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001579 -0.000020826 0.000009874 2 1 0.000001298 0.000005262 0.000001378 3 1 -0.000004106 0.000001122 -0.000006562 4 6 -0.000012923 -0.000000069 -0.000030172 5 6 0.000001563 0.000020865 0.000009861 6 1 0.000006195 0.000000021 0.000004990 7 1 0.000001286 -0.000005262 0.000001354 8 1 -0.000004116 -0.000001103 -0.000006558 9 6 -0.000001500 -0.000020779 -0.000009852 10 1 -0.000001298 0.000005296 -0.000001409 11 1 0.000004108 0.000001120 0.000006596 12 6 0.000012853 -0.000000136 0.000030196 13 6 -0.000001598 0.000020859 -0.000009879 14 1 -0.000006193 0.000000003 -0.000005031 15 1 -0.000001277 -0.000005271 -0.000001372 16 1 0.000004130 -0.000001103 0.000006584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030196 RMS 0.000009987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017616 RMS 0.000005613 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02338 0.00500 0.01784 0.01877 0.02082 Eigenvalues --- 0.02194 0.02590 0.02598 0.02913 0.02914 Eigenvalues --- 0.03116 0.03276 0.04925 0.06708 0.07585 Eigenvalues --- 0.09079 0.10619 0.10830 0.11233 0.11714 Eigenvalues --- 0.11964 0.13967 0.14365 0.15185 0.15761 Eigenvalues --- 0.19129 0.20371 0.24235 0.35018 0.35159 Eigenvalues --- 0.36591 0.36849 0.38124 0.38257 0.39605 Eigenvalues --- 0.40376 0.41384 0.41607 0.43976 0.50916 Eigenvalues --- 0.51634 0.520441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01037 0.00937 0.08997 -0.40480 -0.24639 R6 R7 R8 R9 R10 1 -0.12340 -0.24660 -0.12338 -0.08999 0.00000 R11 R12 R13 R14 R15 1 -0.01037 -0.00935 0.40481 0.24646 0.12332 R16 R17 R18 R19 R20 1 0.24657 0.12330 0.01036 0.00936 0.08997 R21 R22 R23 R24 A1 1 -0.08998 0.00000 -0.01036 -0.00935 -0.04046 A2 A3 A4 A5 A6 1 -0.06430 -0.06360 0.00000 -0.01145 0.01144 A7 A8 A9 A10 A11 1 0.06435 0.06362 0.04045 -0.04046 -0.06432 A12 A13 A14 A15 A16 1 -0.06361 0.00000 -0.01146 0.01145 0.06433 A17 A18 D1 D2 D3 1 0.06361 0.04045 -0.15421 -0.15142 0.11504 D4 D5 D6 D7 D8 1 0.11782 -0.15420 0.11513 -0.15138 0.11795 D9 D10 D11 D12 D13 1 -0.15424 -0.15145 0.11504 0.11783 -0.15420 D14 D15 D16 1 0.11508 -0.15139 0.11790 RFO step: Lambda0=1.249000903D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 R3 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R4 3.71815 0.00000 0.00000 0.00008 0.00008 3.71823 R5 4.62085 0.00000 0.00000 0.00009 0.00009 4.62093 R6 4.48545 0.00000 0.00000 0.00007 0.00007 4.48552 R7 4.62085 0.00000 0.00000 0.00009 0.00009 4.62093 R8 4.48545 0.00000 0.00000 0.00007 0.00007 4.48552 R9 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R10 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 R13 3.71815 0.00000 0.00000 0.00008 0.00008 3.71823 R14 4.62085 0.00000 0.00000 0.00009 0.00009 4.62093 R15 4.48545 0.00000 0.00000 0.00007 0.00007 4.48552 R16 4.62085 0.00000 0.00000 0.00009 0.00009 4.62093 R17 4.48545 0.00000 0.00000 0.00007 0.00007 4.48552 R18 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R19 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 R20 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R21 2.65979 0.00002 0.00000 0.00003 0.00003 2.65982 R22 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R23 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R24 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05712 A1 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A2 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A3 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A4 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A5 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A6 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A7 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A8 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A9 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A10 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A11 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A12 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A13 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A14 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A16 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A17 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A18 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 D1 -3.09926 0.00000 0.00000 -0.00007 -0.00007 -3.09932 D2 -0.39472 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D3 0.72310 0.00000 0.00000 -0.00007 -0.00007 0.72303 D4 -2.85555 0.00000 0.00000 -0.00003 -0.00003 -2.85558 D5 3.09926 0.00000 0.00000 0.00007 0.00007 3.09932 D6 -0.72309 0.00000 0.00000 0.00007 0.00007 -0.72303 D7 0.39472 0.00000 0.00000 0.00003 0.00003 0.39475 D8 2.85556 0.00000 0.00000 0.00003 0.00003 2.85558 D9 -3.09926 0.00000 0.00000 -0.00007 -0.00007 -3.09932 D10 -0.39472 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D11 0.72310 0.00000 0.00000 -0.00007 -0.00007 0.72303 D12 -2.85556 0.00000 0.00000 -0.00003 -0.00003 -2.85558 D13 3.09926 0.00000 0.00000 0.00007 0.00007 3.09932 D14 -0.72309 0.00000 0.00000 0.00007 0.00007 -0.72303 D15 0.39472 0.00000 0.00000 0.00003 0.00003 0.39475 D16 2.85556 0.00000 0.00000 0.00003 0.00003 2.85558 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-3.001836D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9676 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,9) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9676 -DE/DX = 0.0 ! ! R14 R(5,15) 2.4452 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,13) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4953 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2523 -DE/DX = 0.0 ! ! A3 A(3,1,4) 117.966 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9541 -DE/DX = 0.0 ! ! A5 A(1,4,6) 117.6349 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.6349 -DE/DX = 0.0 ! ! A7 A(4,5,7) 118.2524 -DE/DX = 0.0 ! ! A8 A(4,5,8) 117.966 -DE/DX = 0.0 ! ! A9 A(7,5,8) 112.4953 -DE/DX = 0.0 ! ! A10 A(10,9,11) 112.4953 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.2523 -DE/DX = 0.0 ! ! A12 A(11,9,12) 117.966 -DE/DX = 0.0 ! ! A13 A(9,12,13) 119.9541 -DE/DX = 0.0 ! ! A14 A(9,12,14) 117.6349 -DE/DX = 0.0 ! ! A15 A(13,12,14) 117.6349 -DE/DX = 0.0 ! ! A16 A(12,13,15) 118.2524 -DE/DX = 0.0 ! ! A17 A(12,13,16) 117.966 -DE/DX = 0.0 ! ! A18 A(15,13,16) 112.4953 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.5743 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -22.6159 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.4304 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -163.6112 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 177.5744 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -41.4303 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 22.616 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 163.6113 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -177.5743 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -22.6159 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 41.4304 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -163.6113 -DE/DX = 0.0 ! ! D13 D(9,12,13,15) 177.5744 -DE/DX = 0.0 ! ! D14 D(9,12,13,16) -41.4303 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) 22.616 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) 163.6114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952381 -1.218601 0.246789 2 1 0 -1.310186 -2.145204 -0.201795 3 1 0 -0.824667 -1.299905 1.324800 4 6 0 -1.429358 0.000054 -0.271312 5 6 0 -0.952327 1.218696 0.246770 6 1 0 -1.813267 0.000054 -1.292038 7 1 0 -1.310092 2.145308 -0.201828 8 1 0 -0.824608 1.300011 1.324779 9 6 0 0.952269 -1.218647 -0.246778 10 1 0 1.310033 -2.145258 0.201823 11 1 0 0.824551 -1.299964 -1.324787 12 6 0 1.429299 -0.000004 0.271302 13 6 0 0.952322 1.218650 -0.246801 14 1 0 1.813207 -0.000003 1.292029 15 1 0 1.310127 2.145254 0.201782 16 1 0 0.824606 1.299952 -1.324811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088590 1.811285 0.000000 4 C 1.407500 2.149690 2.145488 0.000000 5 C 2.437297 3.412491 2.742590 1.407500 0.000000 6 H 2.143417 2.458425 3.084650 1.090536 2.143417 7 H 3.412492 4.290512 3.799437 2.149690 1.089883 8 H 2.742589 3.799437 2.599916 2.145488 1.088590 9 C 1.967562 2.445247 2.373597 2.675440 3.132366 10 H 2.445247 2.651124 2.555904 3.511479 4.054193 11 H 2.373597 2.555904 3.120935 2.807127 3.459875 12 C 2.675441 3.511479 2.807127 2.909700 2.675439 13 C 3.132366 4.054193 3.459875 2.675440 1.967562 14 H 3.197810 4.072958 2.940953 3.599759 3.197808 15 H 4.054194 5.043505 4.205667 3.511478 2.445247 16 H 3.459873 4.205663 4.061995 2.807125 2.373597 6 7 8 9 10 6 H 0.000000 7 H 2.458426 0.000000 8 H 3.084650 1.811285 0.000000 9 C 3.197810 4.054194 3.459873 0.000000 10 H 4.072958 5.043505 4.205663 1.089883 0.000000 11 H 2.940953 4.205667 4.061994 1.088590 1.811285 12 C 3.599759 3.511478 2.807125 1.407500 2.149690 13 C 3.197808 2.445247 2.373597 2.437297 3.412491 14 H 4.452945 4.072955 2.940949 2.143417 2.458425 15 H 4.072956 2.651122 2.555905 3.412492 4.290512 16 H 2.940949 2.555905 3.120935 2.742589 3.799437 11 12 13 14 15 11 H 0.000000 12 C 2.145488 0.000000 13 C 2.742590 1.407500 0.000000 14 H 3.084650 1.090536 2.143417 0.000000 15 H 3.799437 2.149690 1.089883 2.458425 0.000000 16 H 2.599916 2.145488 1.088590 3.084650 1.811285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950377 1.218646 0.254197 2 1 0 1.311649 2.145252 -0.191594 3 1 0 0.814265 1.299957 1.331179 4 6 0 1.431399 -0.000004 -0.260162 5 6 0 0.950369 -1.218651 0.254198 6 1 0 1.823250 -0.000006 -1.277865 7 1 0 1.311636 -2.145260 -0.191591 8 1 0 0.814256 -1.299959 1.331180 9 6 0 -0.950370 1.218652 -0.254197 10 1 0 -1.311636 2.145259 0.191595 11 1 0 -0.814258 1.299962 -1.331179 12 6 0 -1.431399 0.000004 0.260162 13 6 0 -0.950376 -1.218646 -0.254198 14 1 0 -1.823249 0.000004 1.277866 15 1 0 -1.311648 -2.145253 0.191591 16 1 0 -0.814263 -1.299955 -1.331180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147126 4.0708588 2.4592039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74815 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54152 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13035 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35281 0.50257 0.51133 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74334 0.74749 Alpha virt. eigenvalues -- 0.79550 0.80637 0.81028 0.83902 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94235 0.96054 0.97654 1.04809 1.16478 Alpha virt. eigenvalues -- 1.17994 1.22312 1.24480 1.37532 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52920 1.56365 1.58508 1.71493 Alpha virt. eigenvalues -- 1.73396 1.74577 1.80036 1.80927 1.89201 Alpha virt. eigenvalues -- 1.95330 2.01549 2.04005 2.08510 2.08581 Alpha virt. eigenvalues -- 2.09169 2.24237 2.24530 2.26416 2.27464 Alpha virt. eigenvalues -- 2.28708 2.29590 2.30999 2.47295 2.51650 Alpha virt. eigenvalues -- 2.58635 2.59399 2.76195 2.79158 2.81320 Alpha virt. eigenvalues -- 2.84713 4.14462 4.25296 4.26650 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092110 0.359563 0.375396 0.552865 -0.047610 -0.053272 2 H 0.359563 0.577366 -0.041723 -0.028096 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575619 -0.033088 -0.008051 0.005619 4 C 0.552865 -0.028096 -0.033088 4.831589 0.552865 0.377856 5 C -0.047610 0.005478 -0.008051 0.552865 5.092110 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028096 0.359563 -0.007270 8 H -0.008051 -0.000122 0.004808 -0.033088 0.375396 0.005619 9 C 0.148781 -0.009392 -0.023415 -0.040061 -0.021657 -0.001121 10 H -0.009392 -0.000788 -0.002091 0.002173 0.000565 -0.000048 11 H -0.023415 -0.002091 0.002412 -0.007663 -0.000150 0.001524 12 C -0.040061 0.002173 -0.007663 -0.055271 -0.040061 -0.000547 13 C -0.021657 0.000565 -0.000150 -0.040061 0.148781 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H 0.000565 -0.000002 -0.000044 0.002173 -0.009392 -0.000048 16 H -0.000150 -0.000044 0.000066 -0.007663 -0.023415 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008051 0.148781 -0.009392 -0.023415 -0.040061 2 H -0.000204 -0.000122 -0.009392 -0.000788 -0.002091 0.002173 3 H -0.000122 0.004808 -0.023415 -0.002091 0.002412 -0.007663 4 C -0.028096 -0.033088 -0.040061 0.002173 -0.007663 -0.055271 5 C 0.359563 0.375396 -0.021657 0.000565 -0.000150 -0.040061 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577366 -0.041723 0.000565 -0.000002 -0.000044 0.002173 8 H -0.041723 0.575619 -0.000150 -0.000044 0.000066 -0.007663 9 C 0.000565 -0.000150 5.092110 0.359563 0.375396 0.552865 10 H -0.000002 -0.000044 0.359563 0.577366 -0.041723 -0.028096 11 H -0.000044 0.000066 0.375396 -0.041723 0.575619 -0.033088 12 C 0.002173 -0.007663 0.552865 -0.028096 -0.033088 4.831589 13 C -0.009392 -0.023415 -0.047610 0.005478 -0.008051 0.552865 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 15 H -0.000788 -0.002091 0.005478 -0.000204 -0.000122 -0.028096 16 H -0.002091 0.002412 -0.008051 -0.000122 0.004808 -0.033088 13 14 15 16 1 C -0.021657 -0.001121 0.000565 -0.000150 2 H 0.000565 -0.000048 -0.000002 -0.000044 3 H -0.000150 0.001524 -0.000044 0.000066 4 C -0.040061 -0.000547 0.002173 -0.007663 5 C 0.148781 -0.001121 -0.009392 -0.023415 6 H -0.001121 0.000027 -0.000048 0.001524 7 H -0.009392 -0.000048 -0.000788 -0.002091 8 H -0.023415 0.001524 -0.002091 0.002412 9 C -0.047610 -0.053272 0.005478 -0.008051 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008051 0.005619 -0.000122 0.004808 12 C 0.552865 0.377856 -0.028096 -0.033088 13 C 5.092110 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577366 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575619 Mulliken atomic charges: 1 1 C -0.330029 2 H 0.144636 3 H 0.150902 4 C -0.045887 5 C -0.330029 6 H 0.114868 7 H 0.144636 8 H 0.150902 9 C -0.330029 10 H 0.144636 11 H 0.150902 12 C -0.045887 13 C -0.330029 14 H 0.114868 15 H 0.144636 16 H 0.150902 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 2 H 0.000000 3 H 0.000000 4 C 0.068981 5 C -0.034491 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.034491 10 H 0.000000 11 H 0.000000 12 C 0.068981 13 C -0.034491 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 571.0704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= -1.6707 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5854 ZZ= 1.7136 XY= 0.0000 XZ= -1.6707 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0199 YYYY= -319.8272 ZZZZ= -91.2937 XXXY= 0.0001 XXXZ= -10.2069 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4143 ZZZY= 0.0000 XXYY= -111.4100 XXZZ= -73.1129 YYZZ= -70.6279 XXYZ= 0.0000 YYXZ= -3.3165 ZZXY= 0.0000 N-N= 2.306263839800D+02 E-N=-1.003387891505D+03 KE= 2.321956364655D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|24-Oct-2012|0||# OPT=(CA LCFC,TS,NOEIGEN) FREQ RB3LYP/6-31G(D) SCRF=CHECK GUESS=READ GEOM=CONNE CTIVITY||Title Card Required||0,1|C,-0.9523517823,-1.2186258076,0.2467 942747|H,-1.3101567765,-2.1452286328,-0.201789935|H,-0.8246375687,-1.2 999295331,1.3248050829|C,-1.4293285987,0.0000292264,-0.2713071298|C,-0 .9522977089,1.2186714871,0.2467744551|H,-1.8132373397,0.0000293198,-1. 292033344|H,-1.3100623797,2.1452831207,-0.2018237123|H,-0.8245785669,1 .2999863621,1.3247838405|C,0.9522983161,-1.2186718103,-0.2467729254|H, 1.3100625322,-2.1452824673,0.2018277696|H,0.8245806258,-1.2999889363,- 1.3247823568|C,1.4293287065,-0.0000285047,0.2713070434|C,0.9523511896, 1.2186256062,-0.2467958133|H,1.8132370279,-0.0000272148,1.2920334703|H ,1.3101561559,2.1452294171,0.2017864033|H,0.8246355558,1.2999273818,-1 .3248066467||Version=IA32W-G03RevC.01|State=1-A|HF=-234.556983|RMSD=4. 070e-009|RMSF=9.987e-006|Dipole=0.,0.,0.|PG=C01 [X(C6H10)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 13 minutes 23.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 24 16:37:19 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Users\user\Desktop\chair ts calc.chk Charge = 0 Multiplicity = 1 C,0,-0.9523517823,-1.2186258076,0.2467942747 H,0,-1.3101567765,-2.1452286328,-0.201789935 H,0,-0.8246375687,-1.2999295331,1.3248050829 C,0,-1.4293285987,0.0000292264,-0.2713071298 C,0,-0.9522977089,1.2186714871,0.2467744551 H,0,-1.8132373397,0.0000293198,-1.292033344 H,0,-1.3100623797,2.1452831207,-0.2018237123 H,0,-0.8245785669,1.2999863621,1.3247838405 C,0,0.9522983161,-1.2186718103,-0.2467729254 H,0,1.3100625322,-2.1452824673,0.2018277696 H,0,0.8245806258,-1.2999889363,-1.3247823568 C,0,1.4293287065,-0.0000285047,0.2713070434 C,0,0.9523511896,1.2186256062,-0.2467958133 H,0,1.8132370279,-0.0000272148,1.2920334703 H,0,1.3101561559,2.1452294171,0.2017864033 H,0,0.8246355558,1.2999273818,-1.3248066467 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9676 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4452 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3736 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.4452 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.9676 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.4452 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.4452 calculate D2E/DX2 analytically ! ! R17 R(8,13) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4075 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4953 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2523 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 117.966 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.9541 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 117.6349 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.6349 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 118.2524 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 117.966 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 112.4953 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 112.4953 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.2523 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 117.966 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 119.9541 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 117.6349 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.6349 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 118.2524 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 117.966 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 112.4953 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.5743 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -22.6159 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 41.4304 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -163.6112 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) 177.5744 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) -41.4303 calculate D2E/DX2 analytically ! ! D7 D(6,4,5,7) 22.616 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,8) 163.6113 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -177.5743 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -22.6159 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 41.4304 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -163.6113 calculate D2E/DX2 analytically ! ! D13 D(9,12,13,15) 177.5744 calculate D2E/DX2 analytically ! ! D14 D(9,12,13,16) -41.4303 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) 22.616 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) 163.6114 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 -0.952352 -1.218626 0.246794 2 1 0 -1.310157 -2.145229 -0.201790 3 1 0 -0.824638 -1.299930 1.324805 4 6 0 -1.429329 0.000029 -0.271307 5 6 0 -0.952298 1.218671 0.246774 6 1 0 -1.813237 0.000029 -1.292033 7 1 0 -1.310062 2.145283 -0.201824 8 1 0 -0.824579 1.299986 1.324784 9 6 0 0.952298 -1.218672 -0.246773 10 1 0 1.310063 -2.145282 0.201828 11 1 0 0.824581 -1.299989 -1.324782 12 6 0 1.429329 -0.000029 0.271307 13 6 0 0.952351 1.218626 -0.246796 14 1 0 1.813237 -0.000027 1.292033 15 1 0 1.310156 2.145229 0.201786 16 1 0 0.824636 1.299927 -1.324807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088590 1.811285 0.000000 4 C 1.407500 2.149690 2.145488 0.000000 5 C 2.437297 3.412491 2.742590 1.407500 0.000000 6 H 2.143417 2.458425 3.084650 1.090536 2.143417 7 H 3.412492 4.290512 3.799437 2.149690 1.089883 8 H 2.742589 3.799437 2.599916 2.145488 1.088590 9 C 1.967562 2.445247 2.373597 2.675440 3.132366 10 H 2.445247 2.651124 2.555904 3.511479 4.054193 11 H 2.373597 2.555904 3.120935 2.807127 3.459875 12 C 2.675441 3.511479 2.807127 2.909700 2.675439 13 C 3.132366 4.054193 3.459875 2.675440 1.967562 14 H 3.197810 4.072958 2.940953 3.599759 3.197808 15 H 4.054194 5.043505 4.205667 3.511478 2.445247 16 H 3.459873 4.205663 4.061995 2.807125 2.373597 6 7 8 9 10 6 H 0.000000 7 H 2.458426 0.000000 8 H 3.084650 1.811285 0.000000 9 C 3.197810 4.054194 3.459873 0.000000 10 H 4.072958 5.043505 4.205663 1.089883 0.000000 11 H 2.940953 4.205667 4.061994 1.088590 1.811285 12 C 3.599759 3.511478 2.807125 1.407500 2.149690 13 C 3.197808 2.445247 2.373597 2.437297 3.412491 14 H 4.452945 4.072955 2.940949 2.143417 2.458425 15 H 4.072956 2.651122 2.555905 3.412492 4.290512 16 H 2.940949 2.555905 3.120935 2.742589 3.799437 11 12 13 14 15 11 H 0.000000 12 C 2.145488 0.000000 13 C 2.742590 1.407500 0.000000 14 H 3.084650 1.090536 2.143417 0.000000 15 H 3.799437 2.149690 1.089883 2.458425 0.000000 16 H 2.599916 2.145488 1.088590 3.084650 1.811285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950377 1.218646 0.254197 2 1 0 1.311649 2.145252 -0.191594 3 1 0 0.814265 1.299957 1.331179 4 6 0 1.431399 -0.000004 -0.260162 5 6 0 0.950369 -1.218651 0.254198 6 1 0 1.823250 -0.000006 -1.277865 7 1 0 1.311636 -2.145260 -0.191591 8 1 0 0.814256 -1.299959 1.331180 9 6 0 -0.950370 1.218652 -0.254197 10 1 0 -1.311636 2.145259 0.191595 11 1 0 -0.814258 1.299962 -1.331179 12 6 0 -1.431399 0.000004 0.260162 13 6 0 -0.950376 -1.218646 -0.254198 14 1 0 -1.823249 0.000004 1.277866 15 1 0 -1.311648 -2.145253 0.191591 16 1 0 -0.814263 -1.299955 -1.331180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147126 4.0708588 2.4592039 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6263839800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: C:\Users\user\Desktop\chair ts calc.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.556983030 A.U. after 1 cycles Convg = 0.2823D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.83D-15 Conv= 1.00D-12. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74815 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54152 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13035 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18921 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35281 0.50257 0.51133 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74334 0.74749 Alpha virt. eigenvalues -- 0.79550 0.80637 0.81028 0.83902 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94235 0.96054 0.97654 1.04809 1.16478 Alpha virt. eigenvalues -- 1.17994 1.22312 1.24480 1.37532 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52920 1.56365 1.58508 1.71493 Alpha virt. eigenvalues -- 1.73396 1.74577 1.80036 1.80927 1.89201 Alpha virt. eigenvalues -- 1.95330 2.01549 2.04005 2.08510 2.08581 Alpha virt. eigenvalues -- 2.09169 2.24237 2.24530 2.26416 2.27464 Alpha virt. eigenvalues -- 2.28708 2.29590 2.30999 2.47295 2.51650 Alpha virt. eigenvalues -- 2.58635 2.59399 2.76195 2.79158 2.81320 Alpha virt. eigenvalues -- 2.84713 4.14462 4.25296 4.26650 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092111 0.359563 0.375396 0.552865 -0.047610 -0.053272 2 H 0.359563 0.577366 -0.041723 -0.028096 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575619 -0.033088 -0.008051 0.005619 4 C 0.552865 -0.028096 -0.033088 4.831588 0.552865 0.377856 5 C -0.047610 0.005478 -0.008051 0.552865 5.092110 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028096 0.359563 -0.007270 8 H -0.008051 -0.000122 0.004808 -0.033088 0.375396 0.005619 9 C 0.148781 -0.009392 -0.023415 -0.040061 -0.021657 -0.001121 10 H -0.009392 -0.000788 -0.002091 0.002173 0.000565 -0.000048 11 H -0.023415 -0.002091 0.002412 -0.007663 -0.000150 0.001524 12 C -0.040061 0.002173 -0.007663 -0.055271 -0.040061 -0.000547 13 C -0.021657 0.000565 -0.000150 -0.040061 0.148781 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H 0.000565 -0.000002 -0.000044 0.002173 -0.009392 -0.000048 16 H -0.000150 -0.000044 0.000066 -0.007663 -0.023415 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008051 0.148781 -0.009392 -0.023415 -0.040061 2 H -0.000204 -0.000122 -0.009392 -0.000788 -0.002091 0.002173 3 H -0.000122 0.004808 -0.023415 -0.002091 0.002412 -0.007663 4 C -0.028096 -0.033088 -0.040061 0.002173 -0.007663 -0.055271 5 C 0.359563 0.375396 -0.021657 0.000565 -0.000150 -0.040061 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577366 -0.041723 0.000565 -0.000002 -0.000044 0.002173 8 H -0.041723 0.575619 -0.000150 -0.000044 0.000066 -0.007663 9 C 0.000565 -0.000150 5.092111 0.359563 0.375396 0.552865 10 H -0.000002 -0.000044 0.359563 0.577366 -0.041723 -0.028096 11 H -0.000044 0.000066 0.375396 -0.041723 0.575619 -0.033088 12 C 0.002173 -0.007663 0.552865 -0.028096 -0.033088 4.831589 13 C -0.009392 -0.023415 -0.047610 0.005478 -0.008051 0.552865 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 15 H -0.000788 -0.002091 0.005478 -0.000204 -0.000122 -0.028096 16 H -0.002091 0.002412 -0.008051 -0.000122 0.004808 -0.033088 13 14 15 16 1 C -0.021657 -0.001121 0.000565 -0.000150 2 H 0.000565 -0.000048 -0.000002 -0.000044 3 H -0.000150 0.001524 -0.000044 0.000066 4 C -0.040061 -0.000547 0.002173 -0.007663 5 C 0.148781 -0.001121 -0.009392 -0.023415 6 H -0.001121 0.000027 -0.000048 0.001524 7 H -0.009392 -0.000048 -0.000788 -0.002091 8 H -0.023415 0.001524 -0.002091 0.002412 9 C -0.047610 -0.053272 0.005478 -0.008051 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008051 0.005619 -0.000122 0.004808 12 C 0.552865 0.377856 -0.028096 -0.033088 13 C 5.092110 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577366 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575619 Mulliken atomic charges: 1 1 C -0.330029 2 H 0.144636 3 H 0.150902 4 C -0.045887 5 C -0.330029 6 H 0.114868 7 H 0.144636 8 H 0.150902 9 C -0.330029 10 H 0.144636 11 H 0.150902 12 C -0.045887 13 C -0.330029 14 H 0.114868 15 H 0.144636 16 H 0.150902 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 2 H 0.000000 3 H 0.000000 4 C 0.068982 5 C -0.034491 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.034491 10 H 0.000000 11 H 0.000000 12 C 0.068981 13 C -0.034491 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.126309 2 H -0.001762 3 H -0.029315 4 C -0.199710 5 C 0.126310 6 H 0.009245 7 H -0.001762 8 H -0.029315 9 C 0.126309 10 H -0.001762 11 H -0.029315 12 C -0.199711 13 C 0.126310 14 H 0.009245 15 H -0.001762 16 H -0.029315 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095232 2 H 0.000000 3 H 0.000000 4 C -0.190465 5 C 0.095233 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095233 10 H 0.000000 11 H 0.000000 12 C -0.190466 13 C 0.095233 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= -1.6707 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5854 ZZ= 1.7136 XY= 0.0000 XZ= -1.6707 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0199 YYYY= -319.8272 ZZZZ= -91.2937 XXXY= 0.0001 XXXZ= -10.2069 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4143 ZZZY= 0.0000 XXYY= -111.4100 XXZZ= -73.1129 YYZZ= -70.6279 XXYZ= 0.0000 YYXZ= -3.3165 ZZXY= 0.0000 N-N= 2.306263839800D+02 E-N=-1.003387891823D+03 KE= 2.321956365489D+02 Exact polarizability: 72.864 0.000 75.900 -6.017 0.000 53.231 Approx polarizability: 136.609 0.000 119.569 -14.513 0.000 78.976 Full mass-weighted force constant matrix: Low frequencies --- -565.5440 -0.0011 -0.0005 0.0006 21.9975 27.2966 Low frequencies --- 39.7606 194.5132 267.9425 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5396759 1.9447561 0.4004382 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 -- -565.5440 194.5132 267.9093 Red. masses -- 10.4771 2.1448 7.9642 Frc consts -- 1.9744 0.0478 0.3368 IR Inten -- 0.0825 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 2 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 3 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 4 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 6 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 9 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 10 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 11 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 12 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 14 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 15 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 16 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.6130 387.7260 439.3604 Red. masses -- 1.9547 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 2 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 3 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 7 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 11 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9850 518.3489 780.2945 Red. masses -- 1.5360 2.7518 1.3929 Frc consts -- 0.2146 0.4356 0.4997 IR Inten -- 1.2460 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 2 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 3 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 6 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 7 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 10 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 11 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 10 11 12 A A A Frequencies -- 791.4873 828.5301 882.7251 Red. masses -- 1.7477 1.1727 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3776 0.0000 30.2634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 2 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 3 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 4 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 5 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 6 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 7 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 8 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 9 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 10 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 11 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 12 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 13 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 14 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 15 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 16 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5561 988.7849 990.0012 Red. masses -- 1.2569 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1063 0.0000 18.8984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 2 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 3 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 6 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 7 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 8 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 10 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 11 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 14 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 15 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 16 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 16 17 18 A A A Frequencies -- 1002.1472 1036.7367 1053.3896 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2440 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 2 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 3 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 5 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 8 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 11 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 13 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 16 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0313 1127.1613 1127.4998 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6892 0.9206 0.9056 IR Inten -- 1.4578 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 2 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 3 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 4 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 5 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 6 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 7 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 8 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 9 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 10 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.07 0.04 -0.01 11 1 0.41 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 12 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 13 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 14 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 15 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 16 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8174 1260.0141 1271.6476 Red. masses -- 1.3811 1.4097 1.8638 Frc consts -- 1.0965 1.3187 1.7758 IR Inten -- 0.5140 1.4976 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 2 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 3 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 4 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 7 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 8 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 9 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 11 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 12 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 15 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1187 1301.6375 1439.5461 Red. masses -- 1.2888 2.0179 1.4087 Frc consts -- 1.2776 2.0144 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 2 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 3 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 7 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 8 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 11 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 15 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5559 1549.5120 1550.5056 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7825 1.7522 IR Inten -- 0.0000 7.3045 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 2 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 3 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 6 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 7 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 8 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 11 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 14 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0583 1609.5265 3127.8663 Red. masses -- 1.6154 2.9393 1.0584 Frc consts -- 2.3046 4.4863 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 2 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 3 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 8 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 9 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 10 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 11 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 16 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3128.9065 3132.0702 3132.6121 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1111 6.1297 IR Inten -- 25.2882 52.7792 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 2 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 3 1 -0.05 0.01 0.30 -0.05 0.02 0.35 0.05 -0.01 -0.28 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 6 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 7 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 8 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 9 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 10 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 0.11 -0.29 -0.15 11 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 14 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 15 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 16 1 -0.05 0.01 0.30 -0.05 0.02 0.35 -0.05 0.01 0.28 37 38 39 A A A Frequencies -- 3143.6951 3144.9710 3196.3966 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3383 6.3291 6.7111 IR Inten -- 21.8170 0.0000 11.1900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 3 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 6 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 7 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 8 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 11 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 14 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 40 41 42 A A A Frequencies -- 3199.7141 3200.5275 3202.7555 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7229 6.7208 IR Inten -- 0.0000 0.0000 62.0488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 0.11 0.28 -0.13 3 1 -0.05 0.03 0.34 -0.05 0.03 0.35 0.05 -0.03 -0.35 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 0.11 -0.28 -0.13 8 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 0.11 -0.28 -0.13 11 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.11 0.30 -0.14 0.11 0.29 -0.14 0.11 0.28 -0.13 16 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 399.74665 443.33181 733.87213 X 0.99990 0.00000 -0.01410 Y 0.00000 1.00000 0.00000 Z 0.01410 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11802 Rotational constants (GHZ): 4.51471 4.07086 2.45920 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.3 (Joules/Mol) 89.13988 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.86 385.46 540.42 557.85 632.14 (Kelvin) 700.66 745.79 1122.67 1138.77 1192.07 1270.04 1353.25 1422.64 1424.39 1441.86 1491.63 1515.59 1519.39 1621.73 1622.22 1670.16 1812.88 1829.62 1866.26 1872.76 2071.18 2118.68 2229.40 2230.83 2238.82 2315.75 4500.30 4501.79 4506.35 4507.12 4523.07 4524.91 4598.90 4603.67 4604.84 4608.05 Zero-point correction= 0.142053 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148918 Thermal correction to Gibbs Free Energy= 0.113168 Sum of electronic and zero-point Energies= -234.414930 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883709D-52 -52.053691 -119.858053 Total V=0 0.193296D+14 13.286222 30.592656 Vib (Bot) 0.234206D-64 -64.630402 -148.816999 Vib (Bot) 1 0.102722D+01 0.011665 0.026859 Vib (Bot) 2 0.722136D+00 -0.141381 -0.325542 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728086 Vib (Bot) 4 0.463788D+00 -0.333680 -0.768327 Vib (Bot) 5 0.393661D+00 -0.404877 -0.932265 Vib (Bot) 6 0.341369D+00 -0.466776 -1.074791 Vib (Bot) 7 0.311871D+00 -0.506025 -1.165165 Vib (V=0) 0.512284D+01 0.709511 1.633710 Vib (V=0) 1 0.164245D+01 0.215492 0.496188 Vib (V=0) 2 0.137834D+01 0.139356 0.320879 Vib (V=0) 3 0.119507D+01 0.077395 0.178208 Vib (V=0) 4 0.118198D+01 0.072611 0.167193 Vib (V=0) 5 0.113637D+01 0.055520 0.127841 Vib (V=0) 6 0.110542D+01 0.043527 0.100225 Vib (V=0) 7 0.108929D+01 0.037144 0.085527 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129096D+06 5.110913 11.768313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001553 -0.000020808 0.000009859 2 1 0.000001295 0.000005247 0.000001376 3 1 -0.000004099 0.000001116 -0.000006549 4 6 -0.000012895 -0.000000011 -0.000030180 5 6 0.000001538 0.000020834 0.000009852 6 1 0.000006200 0.000000013 0.000005006 7 1 0.000001293 -0.000005277 0.000001363 8 1 -0.000004115 -0.000001104 -0.000006563 9 6 -0.000001520 -0.000020807 -0.000009857 10 1 -0.000001291 0.000005279 -0.000001400 11 1 0.000004108 0.000001117 0.000006583 12 6 0.000012888 -0.000000077 0.000030206 13 6 -0.000001619 0.000020874 -0.000009889 14 1 -0.000006191 -0.000000005 -0.000005026 15 1 -0.000001280 -0.000005284 -0.000001374 16 1 0.000004135 -0.000001107 0.000006592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030206 RMS 0.000009988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017615 RMS 0.000005613 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 --- -0.02457 0.00496 0.01687 0.01753 0.02168 Eigenvalues --- 0.02236 0.02713 0.02764 0.03119 0.03140 Eigenvalues --- 0.03292 0.03489 0.04685 0.06217 0.07001 Eigenvalues --- 0.08729 0.10694 0.10822 0.11295 0.11589 Eigenvalues --- 0.12153 0.13874 0.15132 0.15383 0.16267 Eigenvalues --- 0.19230 0.20447 0.24648 0.32149 0.32613 Eigenvalues --- 0.33890 0.33946 0.35111 0.35215 0.36300 Eigenvalues --- 0.37535 0.38393 0.38937 0.41572 0.47719 Eigenvalues --- 0.47800 0.478221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01393 -0.01125 -0.10001 0.40572 0.25006 R6 R7 R8 R9 R10 1 0.11959 0.25007 0.11959 0.10001 0.00000 R11 R12 R13 R14 R15 1 0.01393 0.01125 -0.40572 -0.25006 -0.11959 R16 R17 R18 R19 R20 1 -0.25006 -0.11959 -0.01393 -0.01125 -0.10001 R21 R22 R23 R24 A1 1 0.10001 0.00000 0.01393 0.01125 0.03631 A2 A3 A4 A5 A6 1 0.06692 0.06233 0.00000 0.01282 -0.01282 A7 A8 A9 A10 A11 1 -0.06692 -0.06233 -0.03631 0.03631 0.06692 A12 A13 A14 A15 A16 1 0.06233 0.00000 0.01282 -0.01282 -0.06692 A17 A18 D1 D2 D3 1 -0.06233 -0.03631 0.15125 0.14812 -0.11217 D4 D5 D6 D7 D8 1 -0.11531 0.15125 -0.11217 0.14812 -0.11531 D9 D10 D11 D12 D13 1 0.15125 0.14812 -0.11217 -0.11531 0.15125 D14 D15 D16 1 -0.11217 0.14812 -0.11531 Angle between quadratic step and forces= 66.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65979 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71815 0.00000 0.00000 0.00009 0.00009 3.71824 R5 4.62085 0.00000 0.00000 0.00009 0.00009 4.62094 R6 4.48545 0.00000 0.00000 0.00008 0.00008 4.48553 R7 4.62085 0.00000 0.00000 0.00009 0.00009 4.62094 R8 4.48545 0.00000 0.00000 0.00008 0.00008 4.48553 R9 2.65979 0.00002 0.00000 0.00004 0.00004 2.65983 R10 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 3.71815 0.00000 0.00000 0.00009 0.00009 3.71824 R14 4.62085 0.00000 0.00000 0.00009 0.00009 4.62094 R15 4.48545 0.00000 0.00000 0.00008 0.00008 4.48553 R16 4.62085 0.00000 0.00000 0.00009 0.00009 4.62094 R17 4.48545 0.00000 0.00000 0.00008 0.00008 4.48553 R18 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R19 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R20 2.65979 0.00002 0.00000 0.00004 0.00004 2.65983 R21 2.65979 0.00002 0.00000 0.00004 0.00004 2.65983 R22 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R23 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R24 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A2 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A3 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A4 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A5 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A6 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A7 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A8 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A9 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A10 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 A11 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A12 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A13 2.09359 0.00000 0.00000 -0.00003 -0.00003 2.09356 A14 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A16 2.06389 0.00000 0.00000 0.00001 0.00001 2.06391 A17 2.05889 0.00000 0.00000 -0.00002 -0.00002 2.05888 A18 1.96341 0.00000 0.00000 0.00001 0.00001 1.96342 D1 -3.09926 0.00000 0.00000 -0.00007 -0.00007 -3.09933 D2 -0.39472 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D3 0.72310 0.00000 0.00000 -0.00008 -0.00008 0.72301 D4 -2.85555 0.00000 0.00000 -0.00004 -0.00004 -2.85559 D5 3.09926 0.00000 0.00000 0.00007 0.00007 3.09933 D6 -0.72309 0.00000 0.00000 0.00008 0.00008 -0.72301 D7 0.39472 0.00000 0.00000 0.00003 0.00003 0.39475 D8 2.85556 0.00000 0.00000 0.00004 0.00004 2.85559 D9 -3.09926 0.00000 0.00000 -0.00008 -0.00008 -3.09933 D10 -0.39472 0.00000 0.00000 -0.00003 -0.00003 -0.39475 D11 0.72310 0.00000 0.00000 -0.00008 -0.00008 0.72301 D12 -2.85556 0.00000 0.00000 -0.00004 -0.00004 -2.85559 D13 3.09926 0.00000 0.00000 0.00007 0.00007 3.09933 D14 -0.72309 0.00000 0.00000 0.00008 0.00008 -0.72301 D15 0.39472 0.00000 0.00000 0.00003 0.00003 0.39475 D16 2.85556 0.00000 0.00000 0.00004 0.00004 2.85559 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000117 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-3.352606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9676 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,9) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9676 -DE/DX = 0.0 ! ! R14 R(5,15) 2.4452 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,13) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4953 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2523 -DE/DX = 0.0 ! ! A3 A(3,1,4) 117.966 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9541 -DE/DX = 0.0 ! ! A5 A(1,4,6) 117.6349 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.6349 -DE/DX = 0.0 ! ! A7 A(4,5,7) 118.2524 -DE/DX = 0.0 ! ! A8 A(4,5,8) 117.966 -DE/DX = 0.0 ! ! A9 A(7,5,8) 112.4953 -DE/DX = 0.0 ! ! A10 A(10,9,11) 112.4953 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.2523 -DE/DX = 0.0 ! ! A12 A(11,9,12) 117.966 -DE/DX = 0.0 ! ! A13 A(9,12,13) 119.9541 -DE/DX = 0.0 ! ! A14 A(9,12,14) 117.6349 -DE/DX = 0.0 ! ! A15 A(13,12,14) 117.6349 -DE/DX = 0.0 ! ! A16 A(12,13,15) 118.2524 -DE/DX = 0.0 ! ! A17 A(12,13,16) 117.966 -DE/DX = 0.0 ! ! A18 A(15,13,16) 112.4953 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.5743 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -22.6159 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.4304 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -163.6112 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 177.5744 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -41.4303 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 22.616 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 163.6113 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -177.5743 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -22.6159 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 41.4304 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -163.6113 -DE/DX = 0.0 ! ! D13 D(9,12,13,15) 177.5744 -DE/DX = 0.0 ! ! D14 D(9,12,13,16) -41.4303 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) 22.616 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) 163.6114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|24-Oct-2012|0||#N GEOM= ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Title Card Required||0,1|C,-0.9523517823,-1.2186258076,0.2467942747|H,-1.3101567 765,-2.1452286328,-0.201789935|H,-0.8246375687,-1.2999295331,1.3248050 829|C,-1.4293285987,0.0000292264,-0.2713071298|C,-0.9522977089,1.21867 14871,0.2467744551|H,-1.8132373397,0.0000293198,-1.292033344|H,-1.3100 623797,2.1452831207,-0.2018237123|H,-0.8245785669,1.2999863621,1.32478 38405|C,0.9522983161,-1.2186718103,-0.2467729254|H,1.3100625322,-2.145 2824673,0.2018277696|H,0.8245806258,-1.2999889363,-1.3247823568|C,1.42 93287065,-0.0000285047,0.2713070434|C,0.9523511896,1.2186256062,-0.246 7958133|H,1.8132370279,-0.0000272148,1.2920334703|H,1.3101561559,2.145 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02087,0.00000989,0.00000619,0.,0.00000503,0.00000128,0.00000528,0.0000 0137,-0.00000413,0.00000111,-0.00000659|||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 9 minutes 29.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 24 16:46:48 2012.