Entering Link 1 = C:\G09W\l1.exe PID= 472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Nov-2009 ****************************************** %chk=F:\physical comp\3_opt_AN1.chk --------------------------------------------- # opt=(calcfc,ts) freq ram1 geom=connectivity --------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- 3_opt_AN1 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42772 -1.41232 0.49402 H -0.1236 -1.04381 1.4523 H -0.35669 -2.47826 0.38078 C -1.29372 -0.69715 -0.29057 H -1.82903 -1.20616 -1.07085 C -1.29371 0.69717 -0.29057 H -1.829 1.20618 -1.07086 C -0.42771 1.41232 0.49402 H -0.12359 1.04381 1.4523 H -0.35666 2.47826 0.38079 C 1.52941 0.68795 -0.23036 H 1.42382 1.2229 -1.15192 H 2.03765 1.22075 0.55116 C 1.5294 -0.68796 -0.23037 H 1.42381 -1.22291 -1.15193 H 2.03763 -1.22077 0.55116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.37 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.209 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4846 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4734 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3855 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.6713 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3943 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.8238 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0745 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.37 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.8238 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.209 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.4846 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.4734 calculate D2E/DX2 analytically ! ! R20 R(9,11) 2.3855 calculate D2E/DX2 analytically ! ! R21 R(10,11) 2.6713 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0708 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0738 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3759 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6469 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.823 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9589 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.9147 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.4665 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.277 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.2769 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.4666 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 118.9146 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 120.8231 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 119.959 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.6469 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 115.1623 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 119.9724 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 119.7492 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 119.9722 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 119.7493 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.1623 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -160.0717 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.3838 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -5.3258 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -171.8703 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 166.627 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -0.0005 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0005 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -166.6279 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -33.3834 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 171.8706 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 160.0721 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 5.3261 calculate D2E/DX2 analytically ! ! D13 D(12,11,14,15) 0.0003 calculate D2E/DX2 analytically ! ! D14 D(12,11,14,16) 153.5002 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) -153.4999 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 70 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427723 -1.412318 0.494022 2 1 0 -0.123599 -1.043810 1.452299 3 1 0 -0.356687 -2.478257 0.380783 4 6 0 -1.293723 -0.697152 -0.290568 5 1 0 -1.829027 -1.206161 -1.070854 6 6 0 -1.293711 0.697168 -0.290570 7 1 0 -1.829000 1.206183 -1.070861 8 6 0 -0.427708 1.412320 0.494023 9 1 0 -0.123591 1.043808 1.452300 10 1 0 -0.356658 2.478258 0.380785 11 6 0 1.529409 0.687948 -0.230362 12 1 0 1.423818 1.222899 -1.151921 13 1 0 2.037646 1.220747 0.551161 14 6 0 1.529400 -0.687963 -0.230365 15 1 0 1.423806 -1.222906 -1.151929 16 1 0 2.037629 -1.220773 0.551155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070787 0.000000 3 H 1.074288 1.805579 0.000000 4 C 1.370037 2.127663 2.121576 0.000000 5 H 2.110685 3.049778 2.427604 1.074470 0.000000 6 C 2.411524 2.727225 3.378173 1.394320 2.125574 7 H 3.356931 3.786449 4.224935 2.125573 2.412344 8 C 2.824639 2.653931 3.892873 2.411523 3.356930 9 H 2.653931 2.087618 3.688825 2.727223 3.786447 10 H 3.892873 3.688824 4.956516 3.378171 4.224935 11 C 2.960780 2.926221 3.735735 3.145187 3.946286 12 H 3.616864 3.783441 4.383827 3.437085 4.060530 13 H 3.607539 3.257490 4.409591 3.935081 4.844788 14 C 2.209017 2.385453 2.671325 2.823780 3.500569 15 H 2.484591 3.034557 2.663695 2.898849 3.253886 16 H 2.473442 2.348251 2.709805 3.475714 4.193109 6 7 8 9 10 6 C 0.000000 7 H 1.074470 0.000000 8 C 1.370033 2.110681 0.000000 9 H 2.127659 3.049775 1.070786 0.000000 10 H 2.121572 2.427600 1.074288 1.805578 0.000000 11 C 2.823777 3.500560 2.209017 2.385456 2.671322 12 H 2.898841 3.253870 2.484584 3.034554 2.663683 13 H 3.475713 4.193103 2.473446 2.348255 2.709807 14 C 3.145181 3.946273 2.960777 2.926222 3.735730 15 H 3.437080 4.060516 3.616860 3.783443 4.383820 16 H 3.935076 4.844778 3.607538 3.257494 4.409589 11 12 13 14 15 11 C 0.000000 12 H 1.070791 0.000000 13 H 1.073759 1.810326 0.000000 14 C 1.375911 2.124102 2.124211 0.000000 15 H 2.124099 2.445805 3.041176 1.070791 0.000000 16 H 2.124211 3.041179 2.441520 1.073759 1.810326 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 -0.427723 -1.412318 0.494022 2 1 0 -0.123599 -1.043810 1.452299 3 1 0 -0.356687 -2.478257 0.380783 4 6 0 -1.293723 -0.697152 -0.290568 5 1 0 -1.829027 -1.206161 -1.070854 6 6 0 -1.293711 0.697168 -0.290570 7 1 0 -1.829000 1.206183 -1.070861 8 6 0 -0.427708 1.412320 0.494023 9 1 0 -0.123591 1.043808 1.452300 10 1 0 -0.356658 2.478258 0.380785 11 6 0 1.529409 0.687948 -0.230362 12 1 0 1.423818 1.222899 -1.151921 13 1 0 2.037646 1.220747 0.551161 14 6 0 1.529400 -0.687963 -0.230365 15 1 0 1.423806 -1.222906 -1.151929 16 1 0 2.037629 -1.220773 0.551155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460321 3.6249457 2.3550874 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7668450038 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.116971156343 A.U. after 13 cycles Convg = 0.8550D-08 -V/T = 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.28D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.19D-03 Max=3.62D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.10D-04 Max=6.05D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.75D-04 LinEq1: Iter= 4 NonCon= 48 RMS=2.01D-05 Max=1.64D-04 LinEq1: Iter= 5 NonCon= 20 RMS=2.56D-06 Max=2.06D-05 LinEq1: Iter= 6 NonCon= 0 RMS=3.86D-07 Max=3.95D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37035 -1.19155 -1.11531 -0.90031 -0.81825 Alpha occ. eigenvalues -- -0.69360 -0.62500 -0.58647 -0.53850 -0.51495 Alpha occ. eigenvalues -- -0.50232 -0.46632 -0.45631 -0.44329 -0.43038 Alpha occ. eigenvalues -- -0.33320 -0.32592 Alpha virt. eigenvalues -- 0.01843 0.03344 0.10185 0.15706 0.15950 Alpha virt. eigenvalues -- 0.16257 0.16990 0.17554 0.17761 0.19184 Alpha virt. eigenvalues -- 0.19431 0.19668 0.20755 0.20892 0.20933 Alpha virt. eigenvalues -- 0.21820 0.22318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172093 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891411 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.898382 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155912 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.881843 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155911 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.881843 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.172093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891411 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898382 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.210863 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.896504 0.000000 0.000000 0.000000 14 C 0.000000 4.210863 0.000000 0.000000 15 H 0.000000 0.000000 0.892993 0.000000 16 H 0.000000 0.000000 0.000000 0.896503 Mulliken atomic charges: 1 1 C -0.172093 2 H 0.108589 3 H 0.101618 4 C -0.155912 5 H 0.118157 6 C -0.155911 7 H 0.118157 8 C -0.172093 9 H 0.108589 10 H 0.101618 11 C -0.210863 12 H 0.107007 13 H 0.103496 14 C -0.210863 15 H 0.107007 16 H 0.103497 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038115 4 C -0.037755 6 C -0.037755 8 C 0.038114 11 C -0.000360 14 C -0.000360 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.172093 2 H 0.108589 3 H 0.101618 4 C -0.155912 5 H 0.118157 6 C -0.155911 7 H 0.118157 8 C -0.172093 9 H 0.108589 10 H 0.101618 11 C -0.210863 12 H 0.107007 13 H 0.103496 14 C -0.210863 15 H 0.107007 16 H 0.103497 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038115 2 H 0.000000 3 H 0.000000 4 C -0.037755 5 H 0.000000 6 C -0.037755 7 H 0.000000 8 C 0.038114 9 H 0.000000 10 H 0.000000 11 C -0.000360 12 H 0.000000 13 H 0.000000 14 C -0.000360 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5515 Y= 0.0000 Z= 0.0847 Tot= 0.5580 N-N= 1.417668450038D+02 E-N=-2.080640754633D+02 KE=-5.261153596591D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.402 0.000 61.494 9.830 0.000 26.722 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021849972 0.002984903 -0.005901278 2 1 0.010566726 0.008134371 0.018219755 3 1 0.004749237 -0.017832170 -0.004194453 4 6 0.016182092 -0.013624006 0.008223916 5 1 -0.012583219 -0.009165404 -0.014443906 6 6 0.016179044 0.013621183 0.008221436 7 1 -0.012583332 0.009165583 -0.014444088 8 6 -0.021847101 -0.002982270 -0.005898767 9 1 0.010566717 -0.008134545 0.018220153 10 1 0.004749633 0.017832562 -0.004194403 11 6 0.007833701 -0.032345750 -0.002066024 12 1 -0.008301858 0.011787665 -0.016373226 13 1 0.003403102 0.010944745 0.016535276 14 6 0.007834374 0.032345782 -0.002066599 15 1 -0.008302261 -0.011787717 -0.016373119 16 1 0.003403117 -0.010944932 0.016535326 ------------------------------------------------------------------- Cartesian Forces: Max 0.032345782 RMS 0.013459213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025538134 RMS 0.009413587 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02988 0.00867 0.01241 0.01563 0.01610 Eigenvalues --- 0.01688 0.01692 0.01730 0.02120 0.02356 Eigenvalues --- 0.02621 0.02787 0.02930 0.03017 0.03594 Eigenvalues --- 0.06462 0.09234 0.09723 0.10028 0.10479 Eigenvalues --- 0.11612 0.11823 0.11879 0.12600 0.12787 Eigenvalues --- 0.13578 0.16222 0.18252 0.38129 0.38319 Eigenvalues --- 0.38904 0.38970 0.39446 0.40486 0.40628 Eigenvalues --- 0.40827 0.41035 0.41969 0.48779 0.66888 Eigenvalues --- 0.70203 0.785101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R17 D15 D14 R8 1 0.39806 0.39805 -0.27466 0.27466 0.25707 R21 R14 R11 D2 D9 1 0.25707 0.21173 0.21173 -0.19973 0.19973 RFO step: Lambda0=7.485770137D-03 Lambda=-1.55506536D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.02812328 RMS(Int)= 0.00033191 Iteration 2 RMS(Cart)= 0.00026442 RMS(Int)= 0.00004676 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02349 0.02167 0.00000 0.02633 0.02633 2.04982 R2 2.03011 0.01554 0.00000 0.02217 0.02214 2.05225 R3 2.58900 0.00363 0.00000 0.01230 0.01230 2.60129 R4 4.17444 0.00203 0.00000 -0.09532 -0.09551 4.07893 R5 4.69520 -0.00112 0.00000 -0.06837 -0.06831 4.62689 R6 4.67413 -0.00087 0.00000 -0.07202 -0.07196 4.60217 R7 4.50785 0.00114 0.00000 -0.01583 -0.01581 4.49204 R8 5.04807 0.00490 0.00000 -0.08905 -0.08899 4.95908 R9 2.03045 0.02110 0.00000 0.02423 0.02423 2.05469 R10 2.63488 0.02554 0.00000 0.00235 0.00237 2.63725 R11 5.33617 -0.00142 0.00000 -0.10528 -0.10526 5.23091 R12 2.03045 0.02110 0.00000 0.02423 0.02423 2.05469 R13 2.58899 0.00364 0.00000 0.01230 0.01230 2.60129 R14 5.33617 -0.00142 0.00000 -0.10528 -0.10526 5.23090 R15 2.02349 0.02167 0.00000 0.02633 0.02633 2.04982 R16 2.03011 0.01554 0.00000 0.02217 0.02214 2.05225 R17 4.17444 0.00203 0.00000 -0.09532 -0.09551 4.07893 R18 4.69518 -0.00112 0.00000 -0.06836 -0.06830 4.62688 R19 4.67413 -0.00087 0.00000 -0.07202 -0.07197 4.60217 R20 4.50786 0.00114 0.00000 -0.01583 -0.01581 4.49205 R21 5.04807 0.00490 0.00000 -0.08904 -0.08899 4.95908 R22 2.02350 0.02131 0.00000 0.02601 0.02599 2.04949 R23 2.02911 0.01947 0.00000 0.02399 0.02396 2.05307 R24 2.60009 -0.00565 0.00000 0.00833 0.00832 2.60841 R25 2.02350 0.02131 0.00000 0.02601 0.02599 2.04949 R26 2.02911 0.01947 0.00000 0.02399 0.02396 2.05307 A1 2.00097 -0.00141 0.00000 -0.00203 -0.00204 1.99893 A2 2.10876 0.00275 0.00000 0.00227 0.00226 2.11102 A3 2.09368 0.00335 0.00000 -0.00251 -0.00249 2.09119 A4 2.07545 0.00199 0.00000 0.00476 0.00474 2.08019 A5 2.11999 -0.00119 0.00000 -0.00427 -0.00430 2.11569 A6 2.06432 -0.00069 0.00000 0.00238 0.00235 2.06667 A7 2.06432 -0.00069 0.00000 0.00238 0.00235 2.06667 A8 2.11999 -0.00119 0.00000 -0.00427 -0.00430 2.11569 A9 2.07545 0.00199 0.00000 0.00476 0.00474 2.08019 A10 2.10876 0.00275 0.00000 0.00227 0.00226 2.11102 A11 2.09368 0.00335 0.00000 -0.00251 -0.00249 2.09119 A12 2.00097 -0.00141 0.00000 -0.00203 -0.00204 1.99893 A13 2.00996 -0.00045 0.00000 -0.00240 -0.00244 2.00752 A14 2.09391 0.00206 0.00000 -0.00225 -0.00225 2.09167 A15 2.09002 0.00244 0.00000 -0.00056 -0.00056 2.08946 A16 2.09391 0.00206 0.00000 -0.00225 -0.00225 2.09166 A17 2.09002 0.00244 0.00000 -0.00056 -0.00056 2.08946 A18 2.00996 -0.00045 0.00000 -0.00240 -0.00244 2.00752 D1 -2.79378 -0.00458 0.00000 0.03721 0.03720 -2.75658 D2 0.58266 -0.00507 0.00000 0.02269 0.02267 0.60533 D3 -0.09295 0.00734 0.00000 0.03075 0.03079 -0.06216 D4 -2.99970 0.00685 0.00000 0.01623 0.01627 -2.98344 D5 2.90819 0.00084 0.00000 0.01475 0.01474 2.92293 D6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.90821 -0.00084 0.00000 -0.01475 -0.01473 -2.92294 D9 -0.58265 0.00507 0.00000 -0.02269 -0.02268 -0.60533 D10 2.99971 -0.00685 0.00000 -0.01623 -0.01627 2.98344 D11 2.79379 0.00458 0.00000 -0.03721 -0.03720 2.75659 D12 0.09296 -0.00734 0.00000 -0.03075 -0.03079 0.06217 D13 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.67908 0.00976 0.00000 -0.01333 -0.01323 2.66586 D15 -2.67908 -0.00976 0.00000 0.01332 0.01322 -2.66585 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025538 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.071039 0.001800 NO RMS Displacement 0.028152 0.001200 NO Predicted change in Energy=-3.173592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406867 -1.411281 0.497205 2 1 0 -0.123537 -1.046281 1.478588 3 1 0 -0.321342 -2.486901 0.374210 4 6 0 -1.272232 -0.697778 -0.300874 5 1 0 -1.817864 -1.215110 -1.086278 6 6 0 -1.272221 0.697794 -0.300874 7 1 0 -1.817841 1.215133 -1.086282 8 6 0 -0.406852 1.411285 0.497208 9 1 0 -0.123527 1.046278 1.478590 10 1 0 -0.321314 2.486903 0.374215 11 6 0 1.494822 0.690148 -0.225718 12 1 0 1.386225 1.229855 -1.160145 13 1 0 2.020908 1.228714 0.557565 14 6 0 1.494814 -0.690164 -0.225720 15 1 0 1.386214 -1.229865 -1.160151 16 1 0 2.020893 -1.228740 0.557561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084718 0.000000 3 H 1.086002 1.825970 0.000000 4 C 1.376544 2.146494 2.135624 0.000000 5 H 2.129980 3.078601 2.447459 1.087293 0.000000 6 C 2.415361 2.743676 3.391488 1.395572 2.138642 7 H 3.375846 3.816178 4.251777 2.138641 2.430244 8 C 2.822566 2.661391 3.901063 2.415360 3.375846 9 H 2.661390 2.092559 3.707040 2.743674 3.816177 10 H 3.901063 3.707040 4.973805 3.391488 4.251777 11 C 2.924901 2.922144 3.708370 3.096542 3.917201 12 H 3.596887 3.797774 4.368560 3.394335 4.031067 13 H 3.587104 3.259222 4.396084 3.910634 4.838457 14 C 2.158476 2.377087 2.624234 2.768076 3.462653 15 H 2.448444 3.045651 2.617279 2.844082 3.204963 16 H 2.435361 2.340975 2.665081 3.444343 4.175937 6 7 8 9 10 6 C 0.000000 7 H 1.087293 0.000000 8 C 1.376542 2.129978 0.000000 9 H 2.146492 3.078600 1.084718 0.000000 10 H 2.135622 2.447457 1.086002 1.825969 0.000000 11 C 2.768074 3.462646 2.158477 2.377088 2.624233 12 H 2.844076 3.204951 2.448440 3.045649 2.617273 13 H 3.444342 4.175932 2.435363 2.340977 2.665081 14 C 3.096539 3.917194 2.924900 2.922145 3.708369 15 H 3.394333 4.031059 3.596886 3.797775 4.368557 16 H 3.910632 4.838451 3.587104 3.259224 4.396084 11 12 13 14 15 11 C 0.000000 12 H 1.084542 0.000000 13 H 1.086440 1.831216 0.000000 14 C 1.380312 2.138087 2.138318 0.000000 15 H 2.138086 2.459720 3.065615 1.084542 0.000000 16 H 2.138318 3.065617 2.457454 1.086440 1.831216 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 -0.403776 -1.411283 0.501625 2 1 0 -0.111084 -1.046280 1.480256 3 1 0 -0.319427 -2.486902 0.377819 4 6 0 -1.276728 -0.697782 -0.288151 5 1 0 -1.829837 -1.215117 -1.068307 6 6 0 -1.276721 0.697790 -0.288152 7 1 0 -1.829821 1.215127 -1.068312 8 6 0 -0.403769 1.411283 0.501626 9 1 0 -0.111081 1.046279 1.480256 10 1 0 -0.319413 2.486903 0.377820 11 6 0 1.490914 0.690152 -0.239434 12 1 0 1.373393 1.229859 -1.172781 13 1 0 2.024457 1.228721 0.538787 14 6 0 1.490909 -0.690160 -0.239435 15 1 0 1.373389 -1.229861 -1.172786 16 1 0 2.024449 -1.228733 0.538784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4186781 3.7399443 2.4057021 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9956241754 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113686403673 A.U. after 12 cycles Convg = 0.5296D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010441848 0.001091967 -0.002662638 2 1 0.005293144 0.004307726 0.009680189 3 1 0.003051950 -0.009085279 -0.002479865 4 6 0.009047784 -0.005367625 0.003213302 5 1 -0.006926165 -0.004686860 -0.007153111 6 6 0.009046151 0.005366186 0.003212019 7 1 -0.006926306 0.004686966 -0.007153131 8 6 -0.010440344 -0.001090675 -0.002661321 9 1 0.005293131 -0.004307812 0.009680389 10 1 0.003052151 0.009085505 -0.002479851 11 6 0.003426434 -0.015337094 -0.001033700 12 1 -0.004821337 0.006115618 -0.008236351 13 1 0.001370032 0.005690623 0.008672166 14 6 0.003426770 0.015337134 -0.001034082 15 1 -0.004821616 -0.006115678 -0.008236230 16 1 0.001370068 -0.005690700 0.008672215 ------------------------------------------------------------------- Cartesian Forces: Max 0.015337134 RMS 0.006719542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012025556 RMS 0.004881893 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03743 0.00867 0.01241 0.01563 0.01615 Eigenvalues --- 0.01687 0.01692 0.01730 0.02138 0.02356 Eigenvalues --- 0.02748 0.02927 0.02930 0.03070 0.03594 Eigenvalues --- 0.06462 0.09233 0.09742 0.10028 0.10479 Eigenvalues --- 0.11611 0.11822 0.11879 0.12598 0.12793 Eigenvalues --- 0.13577 0.16227 0.18252 0.38122 0.38317 Eigenvalues --- 0.38899 0.38969 0.39444 0.40482 0.40622 Eigenvalues --- 0.40824 0.40868 0.41968 0.48692 0.66878 Eigenvalues --- 0.70202 0.784561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R17 D15 D14 R8 1 0.40132 0.40132 -0.27429 0.27429 0.25041 R21 R14 R11 D2 D9 1 0.25040 0.20472 0.20472 -0.19900 0.19900 RFO step: Lambda0=1.576599033D-03 Lambda=-5.05840583D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.03082481 RMS(Int)= 0.00037133 Iteration 2 RMS(Cart)= 0.00031922 RMS(Int)= 0.00004869 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04982 0.01130 0.00000 0.02539 0.02539 2.07521 R2 2.05225 0.00820 0.00000 0.02114 0.02115 2.07340 R3 2.60129 0.00265 0.00000 0.01065 0.01066 2.61195 R4 4.07893 0.00072 0.00000 -0.07725 -0.07730 4.00163 R5 4.62689 -0.00102 0.00000 -0.07806 -0.07803 4.54886 R6 4.60217 -0.00085 0.00000 -0.07587 -0.07584 4.52633 R7 4.49204 0.00069 0.00000 -0.01182 -0.01182 4.48022 R8 4.95908 0.00221 0.00000 -0.08386 -0.08389 4.87520 R9 2.05469 0.01087 0.00000 0.02333 0.02333 2.07801 R10 2.63725 0.01203 0.00000 0.00164 0.00166 2.63891 R11 5.23091 -0.00106 0.00000 -0.10668 -0.10668 5.12423 R12 2.05469 0.01087 0.00000 0.02333 0.02333 2.07801 R13 2.60129 0.00265 0.00000 0.01065 0.01067 2.61195 R14 5.23090 -0.00106 0.00000 -0.10668 -0.10667 5.12423 R15 2.04982 0.01130 0.00000 0.02539 0.02539 2.07521 R16 2.05225 0.00820 0.00000 0.02114 0.02115 2.07340 R17 4.07893 0.00072 0.00000 -0.07725 -0.07730 4.00163 R18 4.62688 -0.00102 0.00000 -0.07805 -0.07802 4.54886 R19 4.60217 -0.00085 0.00000 -0.07587 -0.07584 4.52633 R20 4.49205 0.00069 0.00000 -0.01183 -0.01182 4.48022 R21 4.95908 0.00221 0.00000 -0.08386 -0.08388 4.87520 R22 2.04949 0.01111 0.00000 0.02440 0.02439 2.07388 R23 2.05307 0.01013 0.00000 0.02239 0.02238 2.07545 R24 2.60841 -0.00182 0.00000 0.00659 0.00656 2.61498 R25 2.04949 0.01111 0.00000 0.02440 0.02439 2.07388 R26 2.05307 0.01013 0.00000 0.02239 0.02238 2.07545 A1 1.99893 -0.00063 0.00000 0.00344 0.00338 2.00231 A2 2.11102 0.00146 0.00000 0.00387 0.00382 2.11484 A3 2.09119 0.00179 0.00000 -0.00019 -0.00025 2.09094 A4 2.08019 0.00110 0.00000 0.00608 0.00594 2.08613 A5 2.11569 -0.00045 0.00000 -0.00141 -0.00147 2.11421 A6 2.06667 -0.00053 0.00000 0.00076 0.00061 2.06729 A7 2.06667 -0.00053 0.00000 0.00076 0.00061 2.06729 A8 2.11569 -0.00045 0.00000 -0.00141 -0.00148 2.11421 A9 2.08019 0.00110 0.00000 0.00608 0.00594 2.08613 A10 2.11102 0.00146 0.00000 0.00387 0.00382 2.11484 A11 2.09119 0.00179 0.00000 -0.00019 -0.00025 2.09094 A12 1.99893 -0.00063 0.00000 0.00344 0.00338 2.00231 A13 2.00752 -0.00012 0.00000 0.00300 0.00296 2.01048 A14 2.09167 0.00110 0.00000 0.00072 0.00070 2.09237 A15 2.08946 0.00132 0.00000 0.00245 0.00243 2.09189 A16 2.09166 0.00110 0.00000 0.00072 0.00070 2.09237 A17 2.08946 0.00132 0.00000 0.00245 0.00243 2.09189 A18 2.00752 -0.00012 0.00000 0.00300 0.00296 2.01048 D1 -2.75658 -0.00235 0.00000 0.03392 0.03394 -2.72264 D2 0.60533 -0.00296 0.00000 0.00520 0.00516 0.61049 D3 -0.06216 0.00427 0.00000 0.05310 0.05313 -0.00903 D4 -2.98344 0.00365 0.00000 0.02439 0.02435 -2.95909 D5 2.92293 0.00081 0.00000 0.02916 0.02914 2.95207 D6 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.92294 -0.00081 0.00000 -0.02915 -0.02913 -2.95207 D9 -0.60533 0.00296 0.00000 -0.00520 -0.00516 -0.61048 D10 2.98344 -0.00365 0.00000 -0.02439 -0.02435 2.95909 D11 2.75659 0.00235 0.00000 -0.03392 -0.03394 2.72265 D12 0.06217 -0.00427 0.00000 -0.05311 -0.05313 0.00903 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.66586 0.00540 0.00000 0.01537 0.01543 2.68128 D15 -2.66585 -0.00540 0.00000 -0.01537 -0.01543 -2.68128 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012026 0.000450 NO RMS Force 0.004882 0.000300 NO Maximum Displacement 0.091594 0.001800 NO RMS Displacement 0.030878 0.001200 NO Predicted change in Energy=-1.843700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388846 -1.412902 0.502756 2 1 0 -0.120833 -1.047824 1.503172 3 1 0 -0.282100 -2.496267 0.365772 4 6 0 -1.244669 -0.698219 -0.314088 5 1 0 -1.805807 -1.222017 -1.101464 6 6 0 -1.244661 0.698234 -0.314086 7 1 0 -1.805790 1.222041 -1.101462 8 6 0 -0.388830 1.412905 0.502760 9 1 0 -0.120821 1.047822 1.503174 10 1 0 -0.282071 2.496270 0.365779 11 6 0 1.465410 0.691885 -0.222522 12 1 0 1.337757 1.238682 -1.165449 13 1 0 1.999205 1.238636 0.566367 14 6 0 1.465402 -0.691901 -0.222523 15 1 0 1.337744 -1.238696 -1.165451 16 1 0 1.999190 -1.238660 0.566366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098154 0.000000 3 H 1.097197 1.848694 0.000000 4 C 1.382186 2.165101 2.149820 0.000000 5 H 2.148892 3.107025 2.469449 1.099637 0.000000 6 C 2.420030 2.759372 3.404933 1.396453 2.149933 7 H 3.394727 3.843890 4.277876 2.149933 2.444058 8 C 2.825807 2.669801 3.913028 2.420030 3.394727 9 H 2.669800 2.095646 3.725622 2.759372 3.843889 10 H 3.913028 3.725623 4.992537 3.404933 4.277876 11 C 2.897313 2.919036 3.682960 3.047179 3.890555 12 H 3.577005 3.804883 4.349531 3.338462 3.992634 13 H 3.568961 3.255774 4.381106 3.879346 4.828518 14 C 2.117571 2.370832 2.579843 2.711625 3.428464 15 H 2.407152 3.047200 2.559302 2.772327 3.144246 16 H 2.395230 2.325623 2.612680 3.404394 4.154507 6 7 8 9 10 6 C 0.000000 7 H 1.099637 0.000000 8 C 1.382186 2.148891 0.000000 9 H 2.165101 3.107025 1.098154 0.000000 10 H 2.149820 2.469448 1.097197 1.848694 0.000000 11 C 2.711625 3.428462 2.117572 2.370832 2.579844 12 H 2.772325 3.144243 2.407152 3.047200 2.559303 13 H 3.404394 4.154506 2.395230 2.325623 2.612680 14 C 3.047179 3.890554 2.897313 2.919036 3.682961 15 H 3.338463 3.992634 3.577007 3.804883 4.349533 16 H 3.879346 4.828517 3.568962 3.255773 4.381106 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.098281 1.853834 0.000000 14 C 1.383786 2.152337 2.152735 0.000000 15 H 2.152337 2.477378 3.094172 1.097449 0.000000 16 H 2.152735 3.094172 2.477296 1.098281 1.853834 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 0.383817 1.412904 0.512089 2 1 0 0.095743 1.047824 1.506912 3 1 0 0.279838 2.496269 0.372987 4 6 0 1.255899 0.698229 -0.287380 5 1 0 1.832753 1.222032 -1.063312 6 6 0 1.255902 -0.698224 -0.287380 7 1 0 1.832756 -1.222025 -1.063313 8 6 0 0.383823 -1.412903 0.512089 9 1 0 0.095747 -1.047823 1.506912 10 1 0 0.279849 -2.496268 0.372988 11 6 0 -1.455462 -0.691896 -0.250334 12 1 0 -1.308869 -1.238691 -1.190504 13 1 0 -2.005009 -1.238652 0.527661 14 6 0 -1.455465 0.691890 -0.250333 15 1 0 -1.308876 1.238687 -1.190503 16 1 0 -2.005014 1.238644 0.527662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3816719 3.8575906 2.4555801 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2344785363 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111717198716 A.U. after 16 cycles Convg = 0.3743D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000561119 0.000225455 -0.000763648 2 1 0.000605230 0.000600544 0.001661699 3 1 0.000649134 -0.001229743 -0.000309830 4 6 0.000899890 0.000979747 -0.000321754 5 1 -0.001299722 -0.000687030 -0.000825390 6 6 0.000899658 -0.000979952 -0.000321931 7 1 -0.001299784 0.000687049 -0.000825359 8 6 0.000561366 -0.000225329 -0.000763477 9 1 0.000605204 -0.000600542 0.001661745 10 1 0.000649180 0.001229782 -0.000309843 11 6 -0.001115517 -0.000171112 0.000589210 12 1 -0.000608167 0.000895302 -0.001258594 13 1 0.000308051 0.000808830 0.001228305 14 6 -0.001115478 0.000171156 0.000589107 15 1 -0.000608221 -0.000895313 -0.001258555 16 1 0.000308059 -0.000808844 0.001228315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661745 RMS 0.000861607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001906441 RMS 0.000772512 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04491 0.00867 0.01241 0.01563 0.01616 Eigenvalues --- 0.01684 0.01692 0.01730 0.02150 0.02356 Eigenvalues --- 0.02749 0.02929 0.02979 0.03505 0.03594 Eigenvalues --- 0.06461 0.09227 0.09754 0.10028 0.10478 Eigenvalues --- 0.11605 0.11816 0.11879 0.12595 0.12799 Eigenvalues --- 0.13572 0.16226 0.18249 0.38107 0.38310 Eigenvalues --- 0.38868 0.38969 0.39439 0.40466 0.40543 Eigenvalues --- 0.40609 0.40819 0.41968 0.48640 0.66865 Eigenvalues --- 0.70194 0.783821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R17 D15 D14 R8 1 0.40420 0.40419 -0.26887 0.26887 0.24989 R21 D11 D1 R11 R14 1 0.24989 0.20164 -0.20164 0.19839 0.19839 RFO step: Lambda0=2.390453912D-05 Lambda=-1.20906447D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00547537 RMS(Int)= 0.00003412 Iteration 2 RMS(Cart)= 0.00003237 RMS(Int)= 0.00001925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07521 0.00191 0.00000 0.00426 0.00426 2.07947 R2 2.07340 0.00138 0.00000 0.00293 0.00293 2.07633 R3 2.61195 0.00139 0.00000 -0.00103 -0.00103 2.61092 R4 4.00163 -0.00076 0.00000 0.00874 0.00875 4.01038 R5 4.54886 -0.00031 0.00000 -0.00667 -0.00667 4.54219 R6 4.52633 -0.00030 0.00000 -0.00300 -0.00300 4.52332 R7 4.48022 -0.00010 0.00000 -0.00545 -0.00545 4.47477 R8 4.87520 -0.00011 0.00000 0.00095 0.00094 4.87614 R9 2.07801 0.00158 0.00000 0.00368 0.00368 2.08169 R10 2.63891 0.00050 0.00000 0.00245 0.00245 2.64136 R11 5.12423 -0.00009 0.00000 0.00645 0.00645 5.13068 R12 2.07801 0.00158 0.00000 0.00368 0.00368 2.08169 R13 2.61195 0.00139 0.00000 -0.00103 -0.00103 2.61092 R14 5.12423 -0.00009 0.00000 0.00645 0.00645 5.13068 R15 2.07521 0.00191 0.00000 0.00426 0.00426 2.07947 R16 2.07340 0.00138 0.00000 0.00293 0.00293 2.07633 R17 4.00163 -0.00076 0.00000 0.00874 0.00875 4.01038 R18 4.54886 -0.00031 0.00000 -0.00667 -0.00667 4.54219 R19 4.52633 -0.00030 0.00000 -0.00300 -0.00300 4.52333 R20 4.48022 -0.00010 0.00000 -0.00545 -0.00545 4.47477 R21 4.87520 -0.00011 0.00000 0.00095 0.00094 4.87614 R22 2.07388 0.00174 0.00000 0.00364 0.00364 2.07752 R23 2.07545 0.00158 0.00000 0.00325 0.00325 2.07870 R24 2.61498 0.00114 0.00000 -0.00211 -0.00211 2.61287 R25 2.07388 0.00174 0.00000 0.00364 0.00364 2.07752 R26 2.07545 0.00158 0.00000 0.00325 0.00325 2.07870 A1 2.00231 -0.00015 0.00000 0.00073 0.00069 2.00301 A2 2.11484 0.00003 0.00000 0.00139 0.00135 2.11619 A3 2.09094 0.00029 0.00000 0.00328 0.00324 2.09418 A4 2.08613 0.00019 0.00000 0.00201 0.00198 2.08812 A5 2.11421 -0.00003 0.00000 0.00105 0.00104 2.11525 A6 2.06729 -0.00011 0.00000 -0.00113 -0.00116 2.06613 A7 2.06729 -0.00011 0.00000 -0.00113 -0.00116 2.06613 A8 2.11421 -0.00003 0.00000 0.00105 0.00104 2.11525 A9 2.08613 0.00019 0.00000 0.00201 0.00198 2.08812 A10 2.11484 0.00003 0.00000 0.00139 0.00135 2.11619 A11 2.09094 0.00029 0.00000 0.00328 0.00324 2.09418 A12 2.00231 -0.00015 0.00000 0.00073 0.00069 2.00301 A13 2.01048 0.00004 0.00000 0.00210 0.00205 2.01253 A14 2.09237 0.00005 0.00000 0.00224 0.00219 2.09456 A15 2.09189 0.00004 0.00000 0.00234 0.00230 2.09419 A16 2.09237 0.00005 0.00000 0.00224 0.00219 2.09456 A17 2.09189 0.00004 0.00000 0.00234 0.00230 2.09419 A18 2.01048 0.00004 0.00000 0.00210 0.00205 2.01253 D1 -2.72264 0.00011 0.00000 0.00285 0.00285 -2.71979 D2 0.61049 -0.00022 0.00000 -0.00875 -0.00876 0.60173 D3 -0.00903 0.00056 0.00000 0.01765 0.01766 0.00862 D4 -2.95909 0.00023 0.00000 0.00605 0.00604 -2.95304 D5 2.95207 0.00036 0.00000 0.01181 0.01180 2.96387 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.95207 -0.00036 0.00000 -0.01181 -0.01180 -2.96387 D9 -0.61048 0.00022 0.00000 0.00875 0.00876 -0.60173 D10 2.95909 -0.00023 0.00000 -0.00605 -0.00605 2.95304 D11 2.72265 -0.00011 0.00000 -0.00285 -0.00285 2.71979 D12 0.00903 -0.00056 0.00000 -0.01765 -0.01766 -0.00862 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.68128 0.00032 0.00000 0.01689 0.01691 2.69819 D15 -2.68128 -0.00032 0.00000 -0.01689 -0.01691 -2.69819 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.015665 0.001800 NO RMS Displacement 0.005463 0.001200 NO Predicted change in Energy=-4.860407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390107 -1.414493 0.500910 2 1 0 -0.115676 -1.046770 1.501092 3 1 0 -0.277143 -2.498570 0.362119 4 6 0 -1.243667 -0.698867 -0.316552 5 1 0 -1.814094 -1.222471 -1.100092 6 6 0 -1.243659 0.698882 -0.316550 7 1 0 -1.814080 1.222495 -1.100090 8 6 0 -0.390091 1.414496 0.500913 9 1 0 -0.115664 1.046769 1.501094 10 1 0 -0.277114 2.498573 0.362124 11 6 0 1.469705 0.691327 -0.221530 12 1 0 1.334913 1.241173 -1.163935 13 1 0 1.996188 1.241125 0.572534 14 6 0 1.469697 -0.691343 -0.221532 15 1 0 1.334898 -1.241186 -1.163938 16 1 0 1.996174 -1.241149 0.572532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100408 0.000000 3 H 1.098748 1.852311 0.000000 4 C 1.381640 2.167310 2.152602 0.000000 5 H 2.151237 3.111536 2.475623 1.101583 0.000000 6 C 2.421394 2.761064 3.408585 1.397750 2.151961 7 H 3.397735 3.847114 4.283288 2.151961 2.444966 8 C 2.828989 2.670861 3.917156 2.421394 3.397735 9 H 2.670861 2.093539 3.727301 2.761064 3.847114 10 H 3.917156 3.727301 4.997144 3.408585 4.283288 11 C 2.900913 2.915792 3.683418 3.050255 3.901004 12 H 3.577703 3.800166 4.348936 3.336299 3.998733 13 H 3.570972 3.249101 4.381510 3.879524 4.835829 14 C 2.122201 2.367946 2.580343 2.715038 3.440531 15 H 2.403621 3.040452 2.551184 2.767882 3.149695 16 H 2.393640 2.315149 2.606406 3.403103 4.161270 6 7 8 9 10 6 C 0.000000 7 H 1.101583 0.000000 8 C 1.381640 2.151237 0.000000 9 H 2.167310 3.111536 1.100408 0.000000 10 H 2.152602 2.475623 1.098748 1.852311 0.000000 11 C 2.715038 3.440531 2.122202 2.367946 2.580343 12 H 2.767882 3.149695 2.403621 3.040452 2.551184 13 H 3.403103 4.161269 2.393641 2.315150 2.606406 14 C 3.050255 3.901004 2.900913 2.915792 3.683418 15 H 3.336299 3.998733 3.577704 3.800166 4.348936 16 H 3.879524 4.835828 3.570972 3.249101 4.381510 11 12 13 14 15 11 C 0.000000 12 H 1.099376 0.000000 13 H 1.100000 1.858120 0.000000 14 C 1.382670 2.154277 2.154569 0.000000 15 H 2.154277 2.482359 3.100727 1.099376 0.000000 16 H 2.154569 3.100727 2.482274 1.100000 1.858120 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 0.384905 1.414495 0.511817 2 1 0 0.088329 1.046770 1.505657 3 1 0 0.275045 2.498572 0.370552 4 6 0 1.256416 0.698875 -0.286485 5 1 0 1.844102 1.222484 -1.057162 6 6 0 1.256416 -0.698874 -0.286485 7 1 0 1.844103 -1.222482 -1.057162 8 6 0 0.384906 -1.414494 0.511817 9 1 0 0.088330 -1.046770 1.505657 10 1 0 0.275047 -2.498572 0.370552 11 6 0 -1.458389 -0.691336 -0.251755 12 1 0 -1.302695 -1.241180 -1.190934 13 1 0 -2.002376 -1.241138 0.530420 14 6 0 -1.458390 0.691334 -0.251754 15 1 0 -1.302696 1.241179 -1.190933 16 1 0 -2.002377 1.241136 0.530420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770040 3.8503266 2.4503623 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1702146251 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111652736402 A.U. after 11 cycles Convg = 0.4109D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011252 -0.000005031 -0.000110849 2 1 0.000125174 0.000059249 0.000180763 3 1 0.000135367 -0.000053706 -0.000046245 4 6 0.000574249 -0.000536311 0.000308255 5 1 -0.000115647 -0.000077690 -0.000124744 6 6 0.000574243 0.000536291 0.000308239 7 1 -0.000115657 0.000077691 -0.000124736 8 6 -0.001011206 0.000005053 -0.000110849 9 1 0.000125170 -0.000059253 0.000180771 10 1 0.000135360 0.000053715 -0.000046244 11 6 0.000548821 -0.000976605 -0.000272783 12 1 -0.000140054 0.000133272 -0.000064001 13 1 -0.000116691 0.000123710 0.000129612 14 6 0.000548882 0.000976607 -0.000272810 15 1 -0.000140069 -0.000133277 -0.000063990 16 1 -0.000116690 -0.000123715 0.000129611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011252 RMS 0.000369351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000548058 RMS 0.000169968 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.05959 0.00867 0.01241 0.01563 0.01576 Eigenvalues --- 0.01692 0.01730 0.01786 0.02270 0.02356 Eigenvalues --- 0.02795 0.02929 0.03032 0.03228 0.03594 Eigenvalues --- 0.06461 0.09223 0.09676 0.10027 0.10476 Eigenvalues --- 0.11605 0.11811 0.11879 0.12594 0.12792 Eigenvalues --- 0.13572 0.16194 0.18249 0.38110 0.38289 Eigenvalues --- 0.38693 0.38969 0.39416 0.40254 0.40478 Eigenvalues --- 0.40612 0.40819 0.41968 0.48501 0.66852 Eigenvalues --- 0.70194 0.784011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R17 D15 D14 R8 1 0.40283 0.40283 -0.30312 0.30312 0.21611 R21 D2 D9 D1 D11 1 0.21610 -0.20723 0.20722 -0.18429 0.18428 RFO step: Lambda0=1.287658277D-05 Lambda=-8.59875207D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00223421 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000046 New curvilinear step failed, DQL= 1.89D-09 SP=-3.92D-01. Iteration 1 RMS(Cart)= 0.00201079 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07947 0.00017 0.00000 0.00070 0.00063 2.08010 R2 2.07633 0.00003 0.00000 0.00032 0.00029 2.07663 R3 2.61092 -0.00043 0.00000 0.00046 0.00042 2.61134 R4 4.01038 0.00030 0.00000 -0.00596 -0.00536 4.00502 R5 4.54219 0.00002 0.00000 -0.00192 -0.00173 4.54046 R6 4.52332 -0.00003 0.00000 -0.00598 -0.00538 4.51794 R7 4.47477 0.00009 0.00000 0.00257 0.00231 4.47708 R8 4.87614 0.00008 0.00000 -0.00756 -0.00680 4.86934 R9 2.08169 0.00019 0.00000 0.00053 0.00048 2.08217 R10 2.64136 0.00044 0.00000 -0.00054 -0.00049 2.64088 R11 5.13068 -0.00008 0.00000 -0.00813 -0.00732 5.12336 R12 2.08169 0.00019 0.00000 0.00053 0.00048 2.08217 R13 2.61092 -0.00043 0.00000 0.00046 0.00042 2.61134 R14 5.13068 -0.00008 0.00000 -0.00813 -0.00732 5.12336 R15 2.07947 0.00017 0.00000 0.00070 0.00063 2.08010 R16 2.07633 0.00003 0.00000 0.00032 0.00029 2.07663 R17 4.01038 0.00030 0.00000 -0.00596 -0.00536 4.00502 R18 4.54219 0.00002 0.00000 -0.00192 -0.00173 4.54046 R19 4.52333 -0.00003 0.00000 -0.00598 -0.00538 4.51794 R20 4.47477 0.00009 0.00000 0.00257 0.00231 4.47708 R21 4.87614 0.00008 0.00000 -0.00756 -0.00680 4.86934 R22 2.07752 0.00013 0.00000 0.00055 0.00049 2.07801 R23 2.07870 0.00011 0.00000 0.00046 0.00041 2.07911 R24 2.61287 -0.00055 0.00000 0.00052 0.00047 2.61333 R25 2.07752 0.00013 0.00000 0.00055 0.00049 2.07801 R26 2.07870 0.00011 0.00000 0.00046 0.00041 2.07911 A1 2.00301 -0.00006 0.00000 -0.00042 -0.00038 2.00263 A2 2.11619 0.00008 0.00000 -0.00005 -0.00004 2.11615 A3 2.09418 0.00010 0.00000 0.00013 0.00012 2.09430 A4 2.08812 0.00001 0.00000 0.00004 0.00003 2.08815 A5 2.11525 0.00000 0.00000 -0.00024 -0.00021 2.11504 A6 2.06613 -0.00002 0.00000 0.00021 0.00019 2.06631 A7 2.06613 -0.00002 0.00000 0.00021 0.00019 2.06631 A8 2.11525 0.00000 0.00000 -0.00024 -0.00021 2.11504 A9 2.08812 0.00001 0.00000 0.00004 0.00003 2.08815 A10 2.11619 0.00008 0.00000 -0.00005 -0.00004 2.11615 A11 2.09418 0.00010 0.00000 0.00013 0.00012 2.09430 A12 2.00301 -0.00006 0.00000 -0.00042 -0.00038 2.00263 A13 2.01253 -0.00007 0.00000 -0.00065 -0.00059 2.01194 A14 2.09456 0.00010 0.00000 -0.00006 -0.00006 2.09450 A15 2.09419 0.00009 0.00000 0.00002 0.00002 2.09421 A16 2.09456 0.00010 0.00000 -0.00006 -0.00006 2.09450 A17 2.09419 0.00009 0.00000 0.00002 0.00002 2.09421 A18 2.01253 -0.00007 0.00000 -0.00065 -0.00059 2.01194 D1 -2.71979 -0.00013 0.00000 0.00283 0.00255 -2.71724 D2 0.60173 -0.00013 0.00000 0.00277 0.00250 0.60422 D3 0.00862 0.00017 0.00000 0.00179 0.00161 0.01023 D4 -2.95304 0.00018 0.00000 0.00173 0.00155 -2.95149 D5 2.96387 0.00000 0.00000 0.00004 0.00004 2.96391 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96387 0.00000 0.00000 -0.00004 -0.00004 -2.96391 D9 -0.60173 0.00013 0.00000 -0.00277 -0.00250 -0.60422 D10 2.95304 -0.00018 0.00000 -0.00173 -0.00155 2.95149 D11 2.71979 0.00013 0.00000 -0.00283 -0.00255 2.71724 D12 -0.00862 -0.00017 0.00000 -0.00179 -0.00161 -0.01023 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.69819 0.00029 0.00000 -0.00194 -0.00175 2.69644 D15 -2.69819 -0.00029 0.00000 0.00194 0.00175 -2.69644 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.004880 0.001800 NO RMS Displacement 0.002011 0.001200 NO Predicted change in Energy= 2.118846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389004 -1.414225 0.501583 2 1 0 -0.117156 -1.047302 1.503133 3 1 0 -0.274561 -2.498224 0.362165 4 6 0 -1.242201 -0.698738 -0.316749 5 1 0 -1.812148 -1.222643 -1.100793 6 6 0 -1.242193 0.698753 -0.316748 7 1 0 -1.812134 1.222667 -1.100791 8 6 0 -0.388988 1.414229 0.501586 9 1 0 -0.117144 1.047300 1.503135 10 1 0 -0.274532 2.498227 0.362170 11 6 0 1.467302 0.691450 -0.221933 12 1 0 1.333375 1.241373 -1.164722 13 1 0 1.994512 1.241376 0.571863 14 6 0 1.467294 -0.691467 -0.221935 15 1 0 1.333361 -1.241386 -1.164725 16 1 0 1.994498 -1.241400 0.571861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100743 0.000000 3 H 1.098903 1.852500 0.000000 4 C 1.381859 2.167762 2.152998 0.000000 5 H 2.151663 3.111940 2.476192 1.101835 0.000000 6 C 2.421214 2.761591 3.408504 1.397492 2.152055 7 H 3.397955 3.847873 4.283619 2.152055 2.445309 8 C 2.828454 2.671352 3.916608 2.421214 3.397955 9 H 2.671352 2.094602 3.727913 2.761591 3.847873 10 H 3.916608 3.727913 4.996450 3.408504 4.283619 11 C 2.898830 2.917125 3.680934 3.046805 3.897556 12 H 3.577061 3.802568 4.347577 3.334169 3.996221 13 H 3.569076 3.250301 4.379186 3.876853 4.833201 14 C 2.119363 2.369169 2.576743 2.711164 3.436464 15 H 2.402706 3.042882 2.548813 2.765330 3.146215 16 H 2.390792 2.316037 2.602346 3.400049 4.157966 6 7 8 9 10 6 C 0.000000 7 H 1.101835 0.000000 8 C 1.381859 2.151663 0.000000 9 H 2.167762 3.111940 1.100743 0.000000 10 H 2.152998 2.476192 1.098903 1.852500 0.000000 11 C 2.711164 3.436464 2.119363 2.369169 2.576743 12 H 2.765330 3.146214 2.402706 3.042882 2.548813 13 H 3.400049 4.157966 2.390793 2.316037 2.602347 14 C 3.046806 3.897556 2.898830 2.917125 3.680935 15 H 3.334169 3.996221 3.577061 3.802568 4.347578 16 H 3.876853 4.833201 3.569077 3.250301 4.379187 11 12 13 14 15 11 C 0.000000 12 H 1.099638 0.000000 13 H 1.100219 1.858180 0.000000 14 C 1.382917 2.154681 2.154984 0.000000 15 H 2.154681 2.482759 3.101123 1.099638 0.000000 16 H 2.154983 3.101123 2.482776 1.100219 1.858180 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 0.383856 1.414227 0.512426 2 1 0 0.089898 1.047301 1.507709 3 1 0 0.272522 2.498225 0.370509 4 6 0 1.254972 0.698747 -0.286812 5 1 0 1.842139 1.222656 -1.058041 6 6 0 1.254973 -0.698745 -0.286812 7 1 0 1.842141 -1.222653 -1.058041 8 6 0 0.383859 -1.414227 0.512426 9 1 0 0.089900 -1.047301 1.507709 10 1 0 0.272526 -2.498225 0.370509 11 6 0 -1.455958 -0.691459 -0.252024 12 1 0 -1.301181 -1.241380 -1.191617 13 1 0 -2.000614 -1.241390 0.529902 14 6 0 -1.455959 0.691457 -0.252024 15 1 0 -1.301183 1.241379 -1.191616 16 1 0 -2.000616 1.241386 0.529902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760725 3.8583889 2.4543120 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991741839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654744948 A.U. after 10 cycles Convg = 0.5666D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034105 -0.000020186 -0.000019528 2 1 0.000017540 0.000005986 0.000004072 3 1 0.000015108 0.000011433 -0.000003277 4 6 0.000042957 0.000002278 -0.000023297 5 1 -0.000027934 -0.000003528 0.000013240 6 6 0.000042952 -0.000002278 -0.000023303 7 1 -0.000027937 0.000003528 0.000013244 8 6 -0.000034089 0.000020179 -0.000019535 9 1 0.000017535 -0.000005986 0.000004078 10 1 0.000015114 -0.000011433 -0.000003280 11 6 0.000021703 -0.000009308 0.000012589 12 1 -0.000028276 0.000005093 0.000011750 13 1 -0.000006998 0.000002723 0.000004457 14 6 0.000021716 0.000009319 0.000012581 15 1 -0.000028284 -0.000005095 0.000011754 16 1 -0.000007001 -0.000002726 0.000004457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042957 RMS 0.000018027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025026 RMS 0.000010854 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 Eigenvalues --- -0.06367 0.00867 0.01241 0.01563 0.01620 Eigenvalues --- 0.01692 0.01730 0.01798 0.02306 0.02356 Eigenvalues --- 0.02815 0.02929 0.02946 0.03316 0.03594 Eigenvalues --- 0.06460 0.09219 0.09681 0.10027 0.10477 Eigenvalues --- 0.11605 0.11811 0.11879 0.12594 0.12800 Eigenvalues --- 0.13572 0.16191 0.18249 0.38108 0.38283 Eigenvalues --- 0.38725 0.38969 0.39418 0.40275 0.40477 Eigenvalues --- 0.40611 0.40819 0.41968 0.48479 0.66849 Eigenvalues --- 0.70194 0.783931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R17 D15 D14 R8 1 0.40418 0.40418 -0.29485 0.29485 0.22060 R21 D2 D9 D1 D11 1 0.22060 -0.20397 0.20396 -0.19104 0.19103 RFO step: Lambda0=8.961450505D-09 Lambda=-2.06553103D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036779 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08010 0.00002 0.00000 0.00006 0.00006 2.08017 R2 2.07663 -0.00001 0.00000 -0.00002 -0.00002 2.07660 R3 2.61134 -0.00001 0.00000 -0.00002 -0.00002 2.61132 R4 4.00502 0.00001 0.00000 -0.00023 -0.00023 4.00478 R5 4.54046 -0.00002 0.00000 -0.00127 -0.00127 4.53919 R6 4.51794 0.00000 0.00000 0.00025 0.00025 4.51820 R7 4.47708 -0.00002 0.00000 -0.00086 -0.00086 4.47622 R8 4.86934 0.00000 0.00000 -0.00045 -0.00045 4.86889 R9 2.08217 0.00001 0.00000 0.00003 0.00003 2.08219 R10 2.64088 0.00001 0.00000 -0.00001 -0.00001 2.64087 R11 5.12336 0.00001 0.00000 0.00024 0.00024 5.12360 R12 2.08217 0.00001 0.00000 0.00003 0.00003 2.08219 R13 2.61134 -0.00001 0.00000 -0.00002 -0.00002 2.61132 R14 5.12336 0.00001 0.00000 0.00024 0.00024 5.12360 R15 2.08010 0.00002 0.00000 0.00006 0.00006 2.08017 R16 2.07663 -0.00001 0.00000 -0.00002 -0.00002 2.07660 R17 4.00502 0.00001 0.00000 -0.00023 -0.00023 4.00478 R18 4.54046 -0.00002 0.00000 -0.00127 -0.00127 4.53919 R19 4.51794 0.00000 0.00000 0.00025 0.00025 4.51820 R20 4.47708 -0.00002 0.00000 -0.00086 -0.00086 4.47622 R21 4.86934 0.00000 0.00000 -0.00045 -0.00045 4.86889 R22 2.07801 0.00001 0.00000 0.00002 0.00002 2.07803 R23 2.07911 0.00000 0.00000 0.00001 0.00001 2.07913 R24 2.61333 0.00000 0.00000 -0.00002 -0.00002 2.61331 R25 2.07801 0.00001 0.00000 0.00002 0.00002 2.07803 R26 2.07911 0.00000 0.00000 0.00001 0.00001 2.07913 A1 2.00263 -0.00001 0.00000 -0.00002 -0.00002 2.00261 A2 2.11615 0.00000 0.00000 0.00001 0.00001 2.11616 A3 2.09430 0.00001 0.00000 0.00011 0.00011 2.09441 A4 2.08815 0.00000 0.00000 0.00005 0.00005 2.08820 A5 2.11504 0.00001 0.00000 0.00003 0.00003 2.11506 A6 2.06631 -0.00001 0.00000 0.00002 0.00002 2.06634 A7 2.06631 -0.00001 0.00000 0.00002 0.00002 2.06634 A8 2.11504 0.00001 0.00000 0.00003 0.00003 2.11506 A9 2.08815 0.00000 0.00000 0.00005 0.00005 2.08820 A10 2.11615 0.00000 0.00000 0.00001 0.00001 2.11616 A11 2.09430 0.00001 0.00000 0.00011 0.00011 2.09441 A12 2.00263 -0.00001 0.00000 -0.00002 -0.00002 2.00261 A13 2.01194 0.00000 0.00000 0.00003 0.00003 2.01197 A14 2.09450 0.00000 0.00000 0.00006 0.00006 2.09456 A15 2.09421 0.00001 0.00000 0.00004 0.00004 2.09425 A16 2.09450 0.00000 0.00000 0.00006 0.00006 2.09456 A17 2.09421 0.00001 0.00000 0.00004 0.00004 2.09425 A18 2.01194 0.00000 0.00000 0.00003 0.00003 2.01197 D1 -2.71724 0.00001 0.00000 0.00058 0.00058 -2.71666 D2 0.60422 -0.00001 0.00000 -0.00005 -0.00005 0.60417 D3 0.01023 0.00003 0.00000 0.00084 0.00084 0.01107 D4 -2.95149 0.00001 0.00000 0.00021 0.00021 -2.95128 D5 2.96391 0.00002 0.00000 0.00063 0.00063 2.96453 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96391 -0.00002 0.00000 -0.00063 -0.00063 -2.96454 D9 -0.60422 0.00001 0.00000 0.00005 0.00005 -0.60417 D10 2.95149 -0.00001 0.00000 -0.00021 -0.00021 2.95128 D11 2.71724 -0.00001 0.00000 -0.00058 -0.00058 2.71666 D12 -0.01023 -0.00003 0.00000 -0.00084 -0.00084 -0.01107 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.69644 0.00002 0.00000 0.00033 0.00033 2.69677 D15 -2.69644 -0.00002 0.00000 -0.00033 -0.00033 -2.69677 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001036 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-9.879596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1194 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4027 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3908 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3692 -DE/DX = 0.0 ! ! R8 R(3,14) 2.5767 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(4,14) 2.7112 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R14 R(6,11) 2.7112 -DE/DX = 0.0 ! ! R15 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R17 R(8,11) 2.1194 -DE/DX = 0.0 ! ! R18 R(8,12) 2.4027 -DE/DX = 0.0 ! ! R19 R(8,13) 2.3908 -DE/DX = 0.0 ! ! R20 R(9,11) 2.3692 -DE/DX = 0.0 ! ! R21 R(10,11) 2.5767 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R23 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7423 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2465 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9945 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6421 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.1826 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.3911 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.3911 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1826 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.6421 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.2465 -DE/DX = 0.0 ! ! A11 A(6,8,10) 119.9945 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.7423 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.2758 -DE/DX = 0.0 ! ! A14 A(12,11,14) 120.0062 -DE/DX = 0.0 ! ! A15 A(13,11,14) 119.9892 -DE/DX = 0.0 ! ! A16 A(11,14,15) 120.0062 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.9892 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.2758 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.6865 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.6194 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.5862 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.1079 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 169.8194 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -169.8195 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -34.6194 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 169.1079 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 155.6865 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.5862 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) 0.0 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) 154.4947 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -154.4947 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389004 -1.414225 0.501583 2 1 0 -0.117156 -1.047302 1.503133 3 1 0 -0.274561 -2.498224 0.362165 4 6 0 -1.242201 -0.698738 -0.316749 5 1 0 -1.812148 -1.222643 -1.100793 6 6 0 -1.242193 0.698753 -0.316748 7 1 0 -1.812134 1.222667 -1.100791 8 6 0 -0.388988 1.414229 0.501586 9 1 0 -0.117144 1.047300 1.503135 10 1 0 -0.274532 2.498227 0.362170 11 6 0 1.467302 0.691450 -0.221933 12 1 0 1.333375 1.241373 -1.164722 13 1 0 1.994512 1.241376 0.571863 14 6 0 1.467294 -0.691467 -0.221935 15 1 0 1.333361 -1.241386 -1.164725 16 1 0 1.994498 -1.241400 0.571861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100743 0.000000 3 H 1.098903 1.852500 0.000000 4 C 1.381859 2.167762 2.152998 0.000000 5 H 2.151663 3.111940 2.476192 1.101835 0.000000 6 C 2.421214 2.761591 3.408504 1.397492 2.152055 7 H 3.397955 3.847873 4.283619 2.152055 2.445309 8 C 2.828454 2.671352 3.916608 2.421214 3.397955 9 H 2.671352 2.094602 3.727913 2.761591 3.847873 10 H 3.916608 3.727913 4.996450 3.408504 4.283619 11 C 2.898830 2.917125 3.680934 3.046805 3.897556 12 H 3.577061 3.802568 4.347577 3.334169 3.996221 13 H 3.569076 3.250301 4.379186 3.876853 4.833201 14 C 2.119363 2.369169 2.576743 2.711164 3.436464 15 H 2.402706 3.042882 2.548813 2.765330 3.146215 16 H 2.390792 2.316037 2.602346 3.400049 4.157966 6 7 8 9 10 6 C 0.000000 7 H 1.101835 0.000000 8 C 1.381859 2.151663 0.000000 9 H 2.167762 3.111940 1.100743 0.000000 10 H 2.152998 2.476192 1.098903 1.852500 0.000000 11 C 2.711164 3.436464 2.119363 2.369169 2.576743 12 H 2.765330 3.146214 2.402706 3.042882 2.548813 13 H 3.400049 4.157966 2.390793 2.316037 2.602347 14 C 3.046806 3.897556 2.898830 2.917125 3.680935 15 H 3.334169 3.996221 3.577061 3.802568 4.347578 16 H 3.876853 4.833201 3.569077 3.250301 4.379187 11 12 13 14 15 11 C 0.000000 12 H 1.099638 0.000000 13 H 1.100219 1.858180 0.000000 14 C 1.382917 2.154681 2.154984 0.000000 15 H 2.154681 2.482759 3.101123 1.099638 0.000000 16 H 2.154983 3.101123 2.482776 1.100219 1.858180 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 0.383856 1.414227 0.512426 2 1 0 0.089898 1.047301 1.507709 3 1 0 0.272522 2.498225 0.370509 4 6 0 1.254972 0.698747 -0.286812 5 1 0 1.842139 1.222656 -1.058041 6 6 0 1.254973 -0.698745 -0.286812 7 1 0 1.842141 -1.222653 -1.058041 8 6 0 0.383859 -1.414227 0.512426 9 1 0 0.089900 -1.047301 1.507709 10 1 0 0.272526 -2.498225 0.370509 11 6 0 -1.455958 -0.691459 -0.252024 12 1 0 -1.301181 -1.241380 -1.191617 13 1 0 -2.000614 -1.241390 0.529902 14 6 0 -1.455959 0.691457 -0.252024 15 1 0 -1.301183 1.241379 -1.191616 16 1 0 -2.000616 1.241386 0.529902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760725 3.8583889 2.4543120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17079 -1.10551 -0.89141 -0.80924 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58398 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45565 -0.43862 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32396 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169092 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890079 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897622 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165120 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878549 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165120 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878549 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169092 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890079 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897622 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212143 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892012 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895382 0.000000 0.000000 0.000000 14 C 0.000000 4.212143 0.000000 0.000000 15 H 0.000000 0.000000 0.892012 0.000000 16 H 0.000000 0.000000 0.000000 0.895382 Mulliken atomic charges: 1 1 C -0.169092 2 H 0.109921 3 H 0.102378 4 C -0.165120 5 H 0.121451 6 C -0.165120 7 H 0.121451 8 C -0.169092 9 H 0.109921 10 H 0.102378 11 C -0.212143 12 H 0.107988 13 H 0.104618 14 C -0.212143 15 H 0.107988 16 H 0.104618 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043206 4 C -0.043669 6 C -0.043669 8 C 0.043206 11 C 0.000463 14 C 0.000463 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5466 Y= 0.0000 Z= 0.1264 Tot= 0.5611 N-N= 1.421991741839D+02 E-N=-2.092170381097D+02 KE=-5.254993183827D+01 1|1|UNPC-CH-135-47|FTS|RAM1|ZDO|C6H10|MLC107|12-Nov-2009|0||# opt=(cal cfc,ts) freq ram1 geom=connectivity||3_opt_AN1||0,1|C,-0.3890038752,-1 .4142252379,0.5015827179|H,-0.1171564371,-1.0473020461,1.5031326207|H, -0.2745610657,-2.4982237791,0.3621648985|C,-1.2422013918,-0.6987381024 ,-0.3167494285|H,-1.8121483979,-1.2226428474,-1.1007934699|C,-1.242193 2866,0.6987534885,-0.3167479328|H,-1.8121341106,1.2226665023,-1.100790 9496|C,-0.3889875878,1.4142289999,0.501585813|H,-0.1171442247,1.047300 4347,1.5031348425|H,-0.2745321998,2.4982265086,0.362170353|C,1.4673022 793,0.6914500721,-0.2219332145|H,1.3333750877,1.2413729847,-1.16472216 17|H,1.9945123154,1.2413759093,0.5718632299|C,1.467294216,-0.691466581 9,-0.2219345907|H,1.333360894,-1.2413859991,-1.1647247166|H,1.99449793 5,-1.2414000861,0.5718607488||Version=IA32W-G09RevA.02|State=1-A|HF=0. 1116547|RMSD=5.666e-009|RMSF=1.803e-005|Dipole=0.2139122,-0.0000013,0. 0544631|PG=C01 [X(C6H10)]||@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 18:07:16 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; --------- 3_opt_AN1 --------- Redundant internal coordinates taken from checkpoint file: F:\physical comp\3_opt_AN1.chk Charge = 0 Multiplicity = 1 C,0,-0.3890038752,-1.4142252379,0.5015827179 H,0,-0.1171564371,-1.0473020461,1.5031326207 H,0,-0.2745610657,-2.4982237791,0.3621648985 C,0,-1.2422013918,-0.6987381024,-0.3167494285 H,0,-1.8121483979,-1.2226428474,-1.1007934699 C,0,-1.2421932866,0.6987534885,-0.3167479328 H,0,-1.8121341106,1.2226665023,-1.1007909496 C,0,-0.3889875878,1.4142289999,0.501585813 H,0,-0.1171442247,1.0473004347,1.5031348425 H,0,-0.2745321998,2.4982265086,0.362170353 C,0,1.4673022793,0.6914500721,-0.2219332145 H,0,1.3333750877,1.2413729847,-1.1647221617 H,0,1.9945123154,1.2413759093,0.5718632299 C,0,1.467294216,-0.6914665819,-0.2219345907 H,0,1.333360894,-1.2413859991,-1.1647247166 H,0,1.994497935,-1.2414000861,0.5718607488 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1194 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4027 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3908 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.3692 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.5767 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.7112 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.7112 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.1007 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.1194 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.4027 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.3908 calculate D2E/DX2 analytically ! ! R20 R(9,11) 2.3692 calculate D2E/DX2 analytically ! ! R21 R(10,11) 2.5767 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7423 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2465 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9945 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6421 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.1826 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.3911 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.3911 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.1826 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.6421 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.2465 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 119.9945 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.7423 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 115.2758 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 120.0062 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 119.9892 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 120.0062 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 119.9892 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.2758 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.6865 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.6194 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.5862 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -169.1079 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 169.8194 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -169.8195 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -34.6194 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 169.1079 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 155.6865 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.5862 calculate D2E/DX2 analytically ! ! D13 D(12,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(12,11,14,16) 154.4947 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) -154.4947 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389004 -1.414225 0.501583 2 1 0 -0.117156 -1.047302 1.503133 3 1 0 -0.274561 -2.498224 0.362165 4 6 0 -1.242201 -0.698738 -0.316749 5 1 0 -1.812148 -1.222643 -1.100793 6 6 0 -1.242193 0.698753 -0.316748 7 1 0 -1.812134 1.222667 -1.100791 8 6 0 -0.388988 1.414229 0.501586 9 1 0 -0.117144 1.047300 1.503135 10 1 0 -0.274532 2.498227 0.362170 11 6 0 1.467302 0.691450 -0.221933 12 1 0 1.333375 1.241373 -1.164722 13 1 0 1.994512 1.241376 0.571863 14 6 0 1.467294 -0.691467 -0.221935 15 1 0 1.333361 -1.241386 -1.164725 16 1 0 1.994498 -1.241400 0.571861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100743 0.000000 3 H 1.098903 1.852500 0.000000 4 C 1.381859 2.167762 2.152998 0.000000 5 H 2.151663 3.111940 2.476192 1.101835 0.000000 6 C 2.421214 2.761591 3.408504 1.397492 2.152055 7 H 3.397955 3.847873 4.283619 2.152055 2.445309 8 C 2.828454 2.671352 3.916608 2.421214 3.397955 9 H 2.671352 2.094602 3.727913 2.761591 3.847873 10 H 3.916608 3.727913 4.996450 3.408504 4.283619 11 C 2.898830 2.917125 3.680934 3.046805 3.897556 12 H 3.577061 3.802568 4.347577 3.334169 3.996221 13 H 3.569076 3.250301 4.379186 3.876853 4.833201 14 C 2.119363 2.369169 2.576743 2.711164 3.436464 15 H 2.402706 3.042882 2.548813 2.765330 3.146215 16 H 2.390792 2.316037 2.602346 3.400049 4.157966 6 7 8 9 10 6 C 0.000000 7 H 1.101835 0.000000 8 C 1.381859 2.151663 0.000000 9 H 2.167762 3.111940 1.100743 0.000000 10 H 2.152998 2.476192 1.098903 1.852500 0.000000 11 C 2.711164 3.436464 2.119363 2.369169 2.576743 12 H 2.765330 3.146214 2.402706 3.042882 2.548813 13 H 3.400049 4.157966 2.390793 2.316037 2.602347 14 C 3.046806 3.897556 2.898830 2.917125 3.680935 15 H 3.334169 3.996221 3.577061 3.802568 4.347578 16 H 3.876853 4.833201 3.569077 3.250301 4.379187 11 12 13 14 15 11 C 0.000000 12 H 1.099638 0.000000 13 H 1.100219 1.858180 0.000000 14 C 1.382917 2.154681 2.154984 0.000000 15 H 2.154681 2.482759 3.101123 1.099638 0.000000 16 H 2.154983 3.101123 2.482776 1.100219 1.858180 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 0.383856 1.414227 0.512426 2 1 0 0.089898 1.047301 1.507709 3 1 0 0.272522 2.498225 0.370509 4 6 0 1.254972 0.698747 -0.286812 5 1 0 1.842139 1.222656 -1.058041 6 6 0 1.254973 -0.698745 -0.286812 7 1 0 1.842141 -1.222653 -1.058041 8 6 0 0.383859 -1.414227 0.512426 9 1 0 0.089900 -1.047301 1.507709 10 1 0 0.272526 -2.498225 0.370509 11 6 0 -1.455958 -0.691459 -0.252024 12 1 0 -1.301181 -1.241380 -1.191617 13 1 0 -2.000614 -1.241390 0.529902 14 6 0 -1.455959 0.691457 -0.252024 15 1 0 -1.301183 1.241379 -1.191616 16 1 0 -2.000616 1.241386 0.529902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760725 3.8583889 2.4543120 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991741839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: F:\physical comp\3_opt_AN1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654744948 A.U. after 2 cycles Convg = 0.7038D-09 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17079 -1.10551 -0.89141 -0.80924 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58398 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45565 -0.43862 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32396 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169092 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890079 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897622 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165120 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878549 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165120 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878549 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169092 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890079 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897622 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212143 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892012 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895382 0.000000 0.000000 0.000000 14 C 0.000000 4.212143 0.000000 0.000000 15 H 0.000000 0.000000 0.892012 0.000000 16 H 0.000000 0.000000 0.000000 0.895382 Mulliken atomic charges: 1 1 C -0.169092 2 H 0.109921 3 H 0.102378 4 C -0.165120 5 H 0.121451 6 C -0.165120 7 H 0.121451 8 C -0.169092 9 H 0.109921 10 H 0.102378 11 C -0.212143 12 H 0.107988 13 H 0.104618 14 C -0.212143 15 H 0.107988 16 H 0.104618 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043206 4 C -0.043669 6 C -0.043669 8 C 0.043206 11 C 0.000463 14 C 0.000463 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032689 2 H 0.044896 3 H 0.067314 4 C -0.168997 5 H 0.101509 6 C -0.168997 7 H 0.101509 8 C -0.032689 9 H 0.044896 10 H 0.067314 11 C -0.129081 12 H 0.052416 13 H 0.064613 14 C -0.129081 15 H 0.052416 16 H 0.064613 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079521 2 H 0.000000 3 H 0.000000 4 C -0.067488 5 H 0.000000 6 C -0.067488 7 H 0.000000 8 C 0.079521 9 H 0.000000 10 H 0.000000 11 C -0.012053 12 H 0.000000 13 H 0.000000 14 C -0.012052 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5466 Y= 0.0000 Z= 0.1264 Tot= 0.5611 N-N= 1.421991741839D+02 E-N=-2.092170381135D+02 KE=-5.254993183000D+01 Exact polarizability: 66.749 0.000 74.359 -8.391 0.000 41.042 Approx polarizability: 55.335 0.000 63.266 -7.301 0.000 28.374 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.9713 -1.5713 -0.0408 -0.0032 0.0290 3.5525 Low frequencies --- 3.6151 147.3031 246.6631 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3316405 1.4074308 1.2356870 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.9713 147.3030 246.6631 Red. masses -- 6.2296 1.9525 4.8567 Frc consts -- 3.3543 0.0250 0.1741 IR Inten -- 5.6357 0.2699 0.3381 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 2 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 3 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 5 1 -0.12 -0.05 -0.13 0.02 0.09 0.11 0.22 0.03 0.09 6 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 7 1 -0.12 0.05 -0.13 -0.02 0.09 -0.11 -0.22 0.03 -0.09 8 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 9 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 10 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 11 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 12 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 13 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 14 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 15 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.19 -0.27 -0.02 16 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.3939 389.6715 422.0149 Red. masses -- 2.8226 2.8253 2.0640 Frc consts -- 0.1234 0.2528 0.2166 IR Inten -- 0.4665 0.0428 2.5057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 2 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 3 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 7 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 8 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 9 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 10 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 12 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 13 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 14 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 15 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 16 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 7 8 9 A A A Frequencies -- 505.9570 629.5977 685.2909 Red. masses -- 3.5553 2.0820 1.0989 Frc consts -- 0.5362 0.4863 0.3041 IR Inten -- 0.8483 0.5537 1.3011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 0.01 2 1 -0.02 0.18 0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 3 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 4 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 5 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.02 0.07 -0.07 0.00 0.00 0.01 9 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 10 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 11 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 13 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 14 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 15 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 16 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.3757 816.6243 876.2777 Red. masses -- 1.1437 1.2524 1.0229 Frc consts -- 0.3585 0.4921 0.4628 IR Inten -- 20.2531 0.3661 0.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 2 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 3 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 4 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 5 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 6 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 0.01 0.00 0.00 7 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 8 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 10 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 11 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 12 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 13 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 14 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 15 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 16 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.0993 923.1700 938.3369 Red. masses -- 1.2148 1.1522 1.0717 Frc consts -- 0.6007 0.5785 0.5560 IR Inten -- 2.2348 29.3184 0.9550 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 2 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 3 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 4 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 5 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 6 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 7 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 8 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 9 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 10 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 12 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 13 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 15 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 16 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3277 992.5096 1046.3258 Red. masses -- 1.4585 1.2844 1.0832 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6583 2.4801 1.3797 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 2 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 3 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 4 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 6 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 7 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 8 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 9 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 10 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 12 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 13 1 -0.01 0.02 0.00 -0.12 0.03 -0.05 -0.32 0.07 -0.17 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 15 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 16 1 0.01 0.02 0.00 -0.12 -0.03 -0.05 0.32 0.07 0.17 19 20 21 A A A Frequencies -- 1088.4955 1100.5500 1101.0571 Red. masses -- 1.5746 1.2070 1.3607 Frc consts -- 1.0992 0.8614 0.9719 IR Inten -- 0.1022 35.2054 0.0443 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.05 -0.06 -0.02 -0.04 -0.05 -0.06 -0.02 2 1 -0.37 0.22 0.02 0.34 0.05 0.10 0.24 0.19 0.15 3 1 0.21 -0.11 -0.36 0.27 0.04 0.12 0.38 0.00 -0.02 4 6 0.01 0.06 -0.08 0.00 -0.01 0.02 0.02 0.04 -0.02 5 1 0.01 0.21 0.02 -0.01 -0.05 -0.01 0.00 0.14 0.04 6 6 -0.01 0.06 0.08 0.00 0.01 0.02 -0.02 0.04 0.02 7 1 -0.01 0.21 -0.02 -0.01 0.05 -0.01 0.00 0.14 -0.04 8 6 -0.04 -0.09 -0.05 -0.06 0.02 -0.04 0.05 -0.06 0.02 9 1 0.37 0.22 -0.02 0.34 -0.05 0.10 -0.24 0.19 -0.15 10 1 -0.21 -0.11 0.36 0.27 -0.04 0.12 -0.38 0.00 0.02 11 6 -0.04 0.01 -0.01 -0.04 0.00 -0.02 0.08 -0.01 0.02 12 1 0.20 -0.01 0.04 0.35 -0.11 0.11 -0.30 0.04 -0.07 13 1 0.12 -0.04 0.06 0.31 -0.09 0.15 -0.28 0.10 -0.13 14 6 0.04 0.01 0.01 -0.04 0.00 -0.02 -0.08 -0.01 -0.02 15 1 -0.20 -0.01 -0.04 0.35 0.11 0.11 0.30 0.04 0.07 16 1 -0.12 -0.04 -0.06 0.31 0.09 0.15 0.28 0.10 0.13 22 23 24 A A A Frequencies -- 1170.6281 1208.3250 1268.0190 Red. masses -- 1.4781 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0808 0.2403 0.4065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 2 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 3 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 4 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 5 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 7 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 8 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 9 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 10 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 13 1 0.13 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 16 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.7043 1370.8887 1393.0861 Red. masses -- 1.1964 1.2490 1.1026 Frc consts -- 1.2918 1.3830 1.2608 IR Inten -- 0.0216 0.4067 0.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 2 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 3 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 4 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 5 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 6 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 7 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 8 6 0.02 0.02 -0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 9 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 10 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 11 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 12 1 0.07 0.39 -0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 13 1 -0.08 0.39 0.16 0.02 0.25 0.17 -0.02 0.17 0.12 14 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 15 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 16 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.6099 1484.1283 1540.5825 Red. masses -- 1.1157 1.8383 3.7960 Frc consts -- 1.2803 2.3857 5.3082 IR Inten -- 0.2956 0.9710 3.6736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 2 1 0.08 -0.17 -0.04 -0.03 0.42 0.07 0.19 0.02 0.08 3 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 4 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 5 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 0.12 -0.05 -0.06 6 6 0.01 0.01 -0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 7 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 0.12 0.05 -0.06 8 6 0.01 0.01 -0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 9 1 -0.08 -0.17 0.04 -0.03 -0.42 0.07 0.19 -0.02 0.08 10 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 11 6 -0.01 -0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 12 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 13 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 14 6 0.01 -0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 15 1 -0.16 0.37 0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 16 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7223 1720.4196 3144.6538 Red. masses -- 6.6527 8.8687 1.0979 Frc consts -- 11.1913 15.4660 6.3965 IR Inten -- 3.8902 0.0620 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 2 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.16 3 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.08 -0.01 4 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 6 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 7 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 8 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 9 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.16 10 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.08 0.01 11 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 12 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 13 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 14 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 15 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 16 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 34 35 36 A A A Frequencies -- 3149.2860 3150.7298 3174.1822 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3918 6.3837 6.5810 IR Inten -- 3.0117 0.7633 7.6563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 2 1 -0.16 -0.18 0.52 -0.14 -0.16 0.45 0.00 0.00 0.01 3 1 0.04 -0.31 0.02 0.04 -0.28 0.02 0.01 -0.05 0.01 4 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.14 0.13 -0.18 0.19 0.17 -0.24 0.03 0.03 -0.04 6 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.14 -0.13 -0.18 -0.19 0.17 0.24 0.03 -0.03 -0.04 8 6 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.00 0.00 0.00 9 1 -0.16 0.18 0.52 0.14 -0.16 -0.45 0.00 0.00 0.01 10 1 0.04 0.31 0.02 -0.04 -0.28 -0.02 0.01 0.05 0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 12 1 0.00 -0.02 -0.02 0.02 -0.08 -0.12 -0.05 0.22 0.33 13 1 0.02 0.03 -0.04 0.08 0.08 -0.11 -0.28 -0.30 0.40 14 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.06 15 1 0.00 0.02 -0.02 -0.02 -0.08 0.12 -0.05 -0.22 0.33 16 1 0.02 -0.03 -0.04 -0.08 0.08 0.11 -0.28 0.30 0.40 37 38 39 A A A Frequencies -- 3174.6496 3183.5232 3187.2242 Red. masses -- 1.0851 1.0859 1.0507 Frc consts -- 6.4434 6.4839 6.2886 IR Inten -- 12.4774 42.1640 18.2377 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 2 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 0.02 0.03 -0.07 3 1 0.03 -0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 4 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 0.05 0.04 -0.06 6 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 0.05 -0.04 -0.06 8 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.01 9 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 0.02 -0.03 -0.07 10 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 0.01 0.07 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 12 1 0.00 -0.01 -0.02 0.01 -0.02 -0.05 0.09 -0.28 -0.49 13 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 15 1 0.00 -0.01 0.02 0.01 0.02 -0.05 0.09 0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 40 41 42 A A A Frequencies -- 3195.8748 3197.8076 3198.5356 Red. masses -- 1.0517 1.0548 1.0504 Frc consts -- 6.3290 6.3552 6.3315 IR Inten -- 2.2578 4.4844 40.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 2 1 -0.07 -0.11 0.26 -0.08 -0.13 0.29 -0.06 -0.09 0.21 3 1 -0.05 0.46 -0.07 -0.06 0.61 -0.09 -0.04 0.36 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 8 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 9 1 0.07 -0.11 -0.26 -0.08 0.13 0.29 0.06 -0.09 -0.21 10 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 0.04 0.36 0.05 11 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 12 1 0.05 -0.16 -0.29 0.01 -0.03 -0.05 -0.06 0.19 0.34 13 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 0.19 0.18 -0.27 14 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 15 1 -0.05 -0.16 0.29 0.01 0.03 -0.05 0.06 0.19 -0.34 16 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 -0.19 0.18 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.41118 467.74476 735.33489 X 0.99964 0.00000 -0.02692 Y 0.00000 1.00000 0.00000 Z 0.02692 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18517 0.11779 Rotational constants (GHZ): 4.37607 3.85839 2.45431 1 imaginary frequencies ignored. Zero-point vibrational energy 371821.0 (Joules/Mol) 88.86736 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.94 354.89 391.91 560.65 607.18 (Kelvin) 727.96 905.85 985.98 1049.41 1174.94 1260.77 1318.06 1328.23 1350.06 1416.23 1428.00 1505.43 1566.10 1583.44 1584.17 1684.27 1738.51 1824.39 1947.68 1972.40 2004.34 2007.97 2135.33 2216.55 2431.13 2475.30 4524.45 4531.11 4533.19 4566.93 4567.61 4580.37 4585.70 4598.15 4600.93 4601.97 Zero-point correction= 0.141619 (Hartree/Particle) Thermal correction to Energy= 0.147796 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259451 Sum of electronic and thermal Enthalpies= 0.260395 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.887 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.925 10.989 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208204D-51 -51.681512 -119.001078 Total V=0 0.287500D+14 13.458637 30.989657 Vib (Bot) 0.528363D-64 -64.277068 -148.003418 Vib (Bot) 1 0.137761D+01 0.139125 0.320347 Vib (Bot) 2 0.792492D+00 -0.101005 -0.232573 Vib (Bot) 3 0.708624D+00 -0.149584 -0.344430 Vib (Bot) 4 0.460833D+00 -0.336457 -0.774720 Vib (Bot) 5 0.415432D+00 -0.381500 -0.878435 Vib (Bot) 6 0.323115D+00 -0.490643 -1.129748 Vib (V=0) 0.729594D+01 0.863081 1.987318 Vib (V=0) 1 0.196554D+01 0.293481 0.675765 Vib (V=0) 2 0.143704D+01 0.157469 0.362585 Vib (V=0) 3 0.136726D+01 0.135853 0.312812 Vib (V=0) 4 0.117998D+01 0.071873 0.165494 Vib (V=0) 5 0.115006D+01 0.060722 0.139818 Vib (V=0) 6 0.109532D+01 0.039540 0.091044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129759 11.811706 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034105 -0.000020186 -0.000019528 2 1 0.000017540 0.000005986 0.000004073 3 1 0.000015108 0.000011433 -0.000003277 4 6 0.000042958 0.000002279 -0.000023298 5 1 -0.000027933 -0.000003528 0.000013240 6 6 0.000042953 -0.000002279 -0.000023303 7 1 -0.000027937 0.000003528 0.000013244 8 6 -0.000034090 0.000020179 -0.000019534 9 1 0.000017535 -0.000005986 0.000004077 10 1 0.000015112 -0.000011433 -0.000003280 11 6 0.000021702 -0.000009308 0.000012589 12 1 -0.000028276 0.000005093 0.000011750 13 1 -0.000006998 0.000002723 0.000004457 14 6 0.000021717 0.000009318 0.000012581 15 1 -0.000028283 -0.000005095 0.000011754 16 1 -0.000007000 -0.000002725 0.000004456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042958 RMS 0.000018027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025026 RMS 0.000010854 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 --- -0.07095 0.00770 0.01255 0.01353 0.01740 Eigenvalues --- 0.01984 0.02157 0.02334 0.02496 0.02621 Eigenvalues --- 0.02685 0.02793 0.02957 0.02981 0.03294 Eigenvalues --- 0.07575 0.09233 0.09528 0.09796 0.10048 Eigenvalues --- 0.11310 0.11642 0.12163 0.12470 0.12648 Eigenvalues --- 0.13738 0.15640 0.18333 0.33637 0.34133 Eigenvalues --- 0.34511 0.34711 0.34938 0.35752 0.35861 Eigenvalues --- 0.36331 0.36460 0.37681 0.43891 0.64231 Eigenvalues --- 0.66700 0.747901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R17 D15 D14 D1 1 0.40198 0.40198 -0.29837 0.29837 -0.20855 D11 D2 D9 R8 R21 1 0.20855 -0.20558 0.20558 0.20149 0.20149 Angle between quadratic step and forces= 36.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038915 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08010 0.00002 0.00000 0.00004 0.00004 2.08015 R2 2.07663 -0.00001 0.00000 -0.00003 -0.00003 2.07659 R3 2.61134 -0.00001 0.00000 0.00000 0.00000 2.61134 R4 4.00502 0.00001 0.00000 -0.00019 -0.00019 4.00483 R5 4.54046 -0.00002 0.00000 -0.00106 -0.00106 4.53940 R6 4.51794 0.00000 0.00000 0.00009 0.00009 4.51803 R7 4.47708 -0.00002 0.00000 -0.00080 -0.00080 4.47628 R8 4.86934 0.00000 0.00000 -0.00043 -0.00043 4.86891 R9 2.08217 0.00001 0.00000 0.00001 0.00001 2.08218 R10 2.64088 0.00001 0.00000 -0.00003 -0.00003 2.64085 R11 5.12336 0.00001 0.00000 0.00030 0.00030 5.12366 R12 2.08217 0.00001 0.00000 0.00001 0.00001 2.08218 R13 2.61134 -0.00001 0.00000 0.00000 0.00000 2.61134 R14 5.12336 0.00001 0.00000 0.00030 0.00030 5.12366 R15 2.08010 0.00002 0.00000 0.00004 0.00004 2.08015 R16 2.07663 -0.00001 0.00000 -0.00003 -0.00003 2.07659 R17 4.00502 0.00001 0.00000 -0.00019 -0.00019 4.00483 R18 4.54046 -0.00002 0.00000 -0.00106 -0.00106 4.53940 R19 4.51794 0.00000 0.00000 0.00009 0.00009 4.51803 R20 4.47708 -0.00002 0.00000 -0.00080 -0.00080 4.47628 R21 4.86934 0.00000 0.00000 -0.00043 -0.00043 4.86891 R22 2.07801 0.00001 0.00000 0.00000 0.00000 2.07801 R23 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R24 2.61333 0.00000 0.00000 -0.00001 -0.00001 2.61333 R25 2.07801 0.00001 0.00000 0.00000 0.00000 2.07801 R26 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.00263 -0.00001 0.00000 0.00002 0.00002 2.00265 A2 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A3 2.09430 0.00001 0.00000 0.00008 0.00008 2.09438 A4 2.08815 0.00000 0.00000 0.00005 0.00005 2.08820 A5 2.11504 0.00001 0.00000 0.00003 0.00003 2.11507 A6 2.06631 -0.00001 0.00000 0.00003 0.00003 2.06635 A7 2.06631 -0.00001 0.00000 0.00003 0.00003 2.06635 A8 2.11504 0.00001 0.00000 0.00003 0.00003 2.11507 A9 2.08815 0.00000 0.00000 0.00005 0.00005 2.08820 A10 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A11 2.09430 0.00001 0.00000 0.00008 0.00008 2.09438 A12 2.00263 -0.00001 0.00000 0.00002 0.00002 2.00265 A13 2.01194 0.00000 0.00000 0.00005 0.00005 2.01199 A14 2.09450 0.00000 0.00000 0.00005 0.00005 2.09455 A15 2.09421 0.00001 0.00000 0.00003 0.00003 2.09424 A16 2.09450 0.00000 0.00000 0.00005 0.00005 2.09455 A17 2.09421 0.00001 0.00000 0.00003 0.00003 2.09424 A18 2.01194 0.00000 0.00000 0.00005 0.00005 2.01199 D1 -2.71724 0.00001 0.00000 0.00073 0.00073 -2.71651 D2 0.60422 -0.00001 0.00000 -0.00003 -0.00003 0.60419 D3 0.01023 0.00003 0.00000 0.00100 0.00100 0.01123 D4 -2.95149 0.00001 0.00000 0.00023 0.00023 -2.95126 D5 2.96391 0.00002 0.00000 0.00076 0.00076 2.96467 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96391 -0.00002 0.00000 -0.00076 -0.00076 -2.96467 D9 -0.60422 0.00001 0.00000 0.00003 0.00003 -0.60419 D10 2.95149 -0.00001 0.00000 -0.00023 -0.00023 2.95126 D11 2.71724 -0.00001 0.00000 -0.00073 -0.00073 2.71651 D12 -0.01023 -0.00003 0.00000 -0.00100 -0.00100 -0.01123 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.69644 0.00002 0.00000 0.00035 0.00035 2.69679 D15 -2.69644 -0.00002 0.00000 -0.00035 -0.00035 -2.69679 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.000640D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1194 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4027 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3908 -DE/DX = 0.0 ! ! R7 R(2,14) 2.3692 -DE/DX = 0.0 ! ! R8 R(3,14) 2.5767 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(4,14) 2.7112 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R14 R(6,11) 2.7112 -DE/DX = 0.0 ! ! R15 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R17 R(8,11) 2.1194 -DE/DX = 0.0 ! ! R18 R(8,12) 2.4027 -DE/DX = 0.0 ! ! R19 R(8,13) 2.3908 -DE/DX = 0.0 ! ! R20 R(9,11) 2.3692 -DE/DX = 0.0 ! ! R21 R(10,11) 2.5767 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R23 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7423 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2465 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9945 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6421 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.1826 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.3911 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.3911 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1826 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.6421 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.2465 -DE/DX = 0.0 ! ! A11 A(6,8,10) 119.9945 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.7423 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.2758 -DE/DX = 0.0 ! ! A14 A(12,11,14) 120.0062 -DE/DX = 0.0 ! ! A15 A(13,11,14) 119.9892 -DE/DX = 0.0 ! ! A16 A(11,14,15) 120.0062 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.9892 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.2758 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.6865 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.6194 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.5862 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.1079 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 169.8194 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -169.8195 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -34.6194 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 169.1079 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 155.6865 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.5862 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) 0.0 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) 154.4947 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -154.4947 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-135-47|Freq|RAM1|ZDO|C6H10|MLC107|12-Nov-2009|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||3_opt_AN1||0,1|C ,-0.3890038752,-1.4142252379,0.5015827179|H,-0.1171564371,-1.047302046 1,1.5031326207|H,-0.2745610657,-2.4982237791,0.3621648985|C,-1.2422013 918,-0.6987381024,-0.3167494285|H,-1.8121483979,-1.2226428474,-1.10079 34699|C,-1.2421932866,0.6987534885,-0.3167479328|H,-1.8121341106,1.222 6665023,-1.1007909496|C,-0.3889875878,1.4142289999,0.501585813|H,-0.11 71442247,1.0473004347,1.5031348425|H,-0.2745321998,2.4982265086,0.3621 70353|C,1.4673022793,0.6914500721,-0.2219332145|H,1.3333750877,1.24137 29847,-1.1647221617|H,1.9945123154,1.2413759093,0.5718632299|C,1.46729 4216,-0.6914665819,-0.2219345907|H,1.333360894,-1.2413859991,-1.164724 7166|H,1.994497935,-1.2414000861,0.5718607488||Version=IA32W-G09RevA.0 2|State=1-A|HF=0.1116547|RMSD=7.038e-010|RMSF=1.803e-005|ZeroPoint=0.1 416192|Thermal=0.1477964|Dipole=0.2139122,-0.0000013,0.0544631|DipoleD eriv=-0.0013645,-0.0273413,-0.0353071,0.0097866,-0.0431278,-0.0022696, -0.0493052,-0.0556742,-0.053575,0.0628745,-0.0137565,-0.0054959,0.0087 972,-0.0125196,0.0139823,-0.0152894,-0.0466508,0.0843331,0.0616791,-0. 0267083,-0.0255083,0.0131562,0.1122263,-0.0257903,-0.0136401,0.0231855 ,0.0280365,-0.2197696,-0.1254565,0.1006798,0.0282531,-0.1390801,-0.056 1294,0.0386737,0.098197,-0.1481405,0.1406784,0.0407286,-0.0123732,0.04 16792,0.0594058,0.0261633,0.0020992,0.0237667,0.104443,-0.2197683,0.12 54572,0.1006807,-0.0282523,-0.1390811,0.0561283,0.0386726,-0.0981974,- 0.1481405,0.1406774,-0.0407295,-0.0123736,-0.0416801,0.0594069,-0.0261 633,0.0020989,-0.0237668,0.1044429,-0.0013644,0.0273409,-0.0353069,-0. 0097869,-0.0431282,0.00227,-0.0493045,0.0556748,-0.0535749,0.0628746,0 .0137557,-0.0054961,-0.0087981,-0.0125198,-0.0139825,-0.0152889,0.0466 508,0.0843332,0.0616792,0.026709,-0.0255079,-0.0131556,0.1122261,0.025 7908,-0.0136404,-0.0231851,0.0280365,-0.2002796,-0.1187924,0.0119861,0 .0848753,-0.0727893,-0.0524118,0.0660068,-0.0287607,-0.1141737,0.05221 74,-0.0155143,-0.0048316,0.0039372,0.0465878,-0.0198555,-0.0709537,-0. 0494234,0.0584421,0.1039306,-0.0053728,-0.0291538,0.0220688,0.0492956, 0.0199954,0.0423443,0.0513368,0.0406114,-0.2002791,0.1187937,0.0119869 ,-0.0848742,-0.07279,0.0524118,0.0660069,0.0287601,-0.1141735,0.052217 6,0.0155142,-0.0048313,-0.0039371,0.0465876,0.0198555,-0.0709531,0.049 4242,0.0584423,0.1039304,0.0053722,-0.029154,-0.0220694,0.049296,-0.01 9995,0.0423436,-0.0513373,0.0406113|Polar=66.3643272,0.0000355,74.3594 186,8.9522575,-0.0000149,41.4259716|HyperPolar=-31.8710109,0.0001156,- 4.1894435,0.0000965,1.0667202,-0.000001,1.6254705,-9.8451973,0.0000587 ,4.0041917|PG=C01 [X(C6H10)]|NImag=1||0.20584574,-0.18254689,0.6483433 4,0.25058633,-0.04578346,0.57647689,-0.02923733,-0.02116467,-0.0568393 9,0.05631847,-0.01648883,-0.06997539,-0.08251147,0.02059496,0.08190872 ,-0.07620150,-0.08473630,-0.26415304,0.07676130,0.09198750,0.30273317, -0.03696947,0.02556165,0.00233058,0.00536370,-0.00522476,-0.00279874,0 .03983764,0.03124013,-0.30755074,-0.03599531,-0.00014422,-0.01511550,- 0.00925966,-0.03830899,0.35249733,0.00163149,-0.03829005,-0.04371598,- 0.00111590,-0.02565793,-0.00620926,0.00508091,0.03860671,0.04818846,-0 .17637823,0.15323668,-0.17467528,-0.01428916,0.00364648,-0.01143014,-0 .00274904,0.00946135,-0.00526675,0.42368616,0.02326411,-0.19067508,0.1 2220696,0.01262422,0.01239551,-0.00874008,0.02609284,-0.02462931,0.019 34495,-0.03747472,0.77328813,-0.12386388,0.13964110,-0.23291079,-0.030 53154,0.01173018,-0.02157079,-0.00221172,0.00466016,0.00209088,0.29701 926,-0.00658572,0.48809267,-0.00781897,-0.00441146,-0.02435055,0.00173 814,0.00228448,-0.00185194,-0.00160842,-0.00014536,0.00070911,-0.11507 281,-0.06149290,-0.09917930,0.11939957,0.00768575,0.00734627,0.0103306 4,0.00151571,-0.00089887,0.00089659,0.00011417,0.00009532,0.00058067,- 0.06560417,-0.09783307,-0.09239243,0.07325168,0.12490537,-0.02510280,- 0.00332611,-0.02036524,-0.00369839,-0.00010743,0.00062466,0.00116815,0 .00058256,-0.00072906,-0.09690029,-0.09647757,-0.17453768,0.12815133,0 .10376975,0.19459880,0.03658028,0.02823466,-0.00225470,-0.00587668,-0. 00179873,0.00245756,0.00099081,0.00203356,-0.00321167,-0.07894612,0.04 393757,-0.01741512,0.00183120,-0.01708538,-0.00382599,0.42368697,0.136 00319,-0.06349802,0.03733908,-0.01173324,-0.00432692,0.00608013,-0.000 36309,-0.00062368,0.00140757,-0.04394100,-0.37727818,-0.04869637,-0.00 991720,-0.02923977,-0.00530231,0.03747816,0.77328724,0.03370746,0.0287 3356,0.00709169,-0.00318202,-0.00073280,0.00133319,-0.00598710,-0.0000 2102,0.00113249,-0.01741465,0.04869597,-0.08937154,-0.00422578,-0.0237 7972,0.00056867,0.29701942,0.00658291,0.48809277,0.00633126,-0.0005857 9,-0.00198028,-0.00051478,0.00009804,0.00008913,-0.00000949,-0.0000604 1,0.00016464,0.00183152,0.00991685,-0.00422548,-0.00077497,-0.00012982 ,0.00101732,-0.11507131,0.06149329,-0.09917809,0.11939784,-0.00121016, -0.00348651,-0.00068804,-0.00004195,0.00007041,-0.00009434,0.00071433, -0.00022358,0.00030208,0.01708503,-0.02924015,0.02377971,0.00012982,-0 .00076010,0.00013837,0.06560456,-0.09783494,0.09239375,-0.07325187,0.1 2490751,-0.00458972,0.00009970,0.00169432,0.00043018,-0.00015808,-0.00 008192,0.00011337,0.00003633,-0.00008868,-0.00382589,0.00530230,0.0005 6873,0.00101731,-0.00013838,-0.00032664,-0.09689902,0.09647887,-0.1745 3731,0.12814996,-0.10377139,0.19459840,-0.11672793,0.00234051,-0.00995 813,0.01180299,0.00398628,-0.00612865,0.00179046,0.00055578,-0.0008475 9,0.03657837,-0.13600441,0.03370683,0.00633128,0.00121005,-0.00458972, -0.17638027,-0.02326403,-0.12386558,-0.00781901,-0.00768552,-0.0251027 7,0.20585007,-0.00233920,-0.00477394,-0.00338478,0.00059684,-0.0016907 4,0.00034275,-0.00077293,-0.00009713,0.00014402,-0.02823582,-0.0634959 8,-0.02873410,0.00058568,-0.00348653,-0.00009965,-0.15323647,-0.190672 49,-0.13963960,0.00441168,0.00734633,0.00332646,0.18255145,0.64833896, -0.00995810,0.00338489,-0.00437102,0.00098941,0.00215961,-0.00015900,0 .00030538,0.00007705,-0.00014588,-0.00225519,-0.03733921,0.00709155,-0 .00198027,0.00068805,0.00169433,-0.17467704,-0.12220487,-0.23291140,-0 .02435066,-0.01033030,-0.02036526,0.25058729,0.04578075,0.57647711,0.0 1180294,-0.00059700,0.00098938,-0.00090017,-0.00054073,0.00060992,-0.0 0006878,-0.00005859,-0.00003407,-0.00587652,0.01173326,-0.00318198,-0. 00051478,0.00004196,0.00043018,-0.01428934,-0.01262384,-0.03053170,0.0 0173810,-0.00151573,-0.00369839,-0.02923693,0.02116434,-0.05683842,0.0 5631801,-0.00398642,-0.00169068,-0.00215962,0.00054070,-0.00281940,0.0 0079789,0.00001361,0.00012000,0.00009897,0.00179874,-0.00432706,0.0007 3282,-0.00009803,0.00007041,0.00015808,-0.00364615,0.01239571,-0.01172 976,-0.00228451,-0.00089882,0.00010747,0.01648854,-0.06997619,0.082512 56,-0.02059485,0.08190961,-0.00612867,-0.00034268,-0.00015900,0.000609 91,-0.00079790,-0.00022496,0.00013339,-0.00002721,-0.00006646,0.002457 49,-0.00608017,0.00133318,0.00008913,0.00009434,-0.00008192,-0.0114300 5,0.00874028,-0.02157080,-0.00185196,-0.00089657,0.00062466,-0.0762005 2,0.08473762,-0.26415266,0.07676024,-0.09198888,0.30273275,0.00179046, 0.00077291,0.00030538,-0.00006878,-0.00001361,0.00013339,-0.00008906,- 0.00011537,0.00008973,0.00099079,0.00036309,-0.00598710,-0.00000949,-0 .00071434,0.00011337,-0.00274945,-0.02609309,-0.00221183,-0.00160842,- 0.00011415,0.00116814,-0.03697014,-0.02556480,0.00233094,0.00536376,0. 00522453,-0.00279863,0.03983852,-0.00055579,-0.00009713,-0.00007705,0. 00005860,0.00012000,0.00002721,0.00011537,-0.00004103,-0.00013214,-0.0 0203357,-0.00062366,0.00002109,0.00006040,-0.00022357,-0.00003634,-0.0 0946160,-0.02462885,-0.00466020,0.00014538,0.00009532,-0.00058257,-0.0 3124327,-0.30755025,0.03599471,0.00014399,-0.01511564,0.00925967,0.038 31261,0.35249661,-0.00084759,-0.00014401,-0.00014588,-0.00003407,-0.00 009897,-0.00006646,0.00008973,0.00013214,-0.00000904,-0.00321169,-0.00 140754,0.00113249,0.00016463,-0.00030208,-0.00008868,-0.00526699,-0.01 934495,0.00209083,0.00070911,-0.00058068,-0.00072907,0.00163187,0.0382 8946,-0.04371581,-0.00111560,0.02565792,-0.00620918,0.00508055,-0.0386 0611,0.04818829,0.07681008,-0.00596891,0.00443980,-0.00813024,-0.00275 102,0.00458629,-0.00255745,-0.00063132,0.00124923,-0.03021704,0.066027 11,-0.02560327,-0.00215023,-0.00024647,0.00194570,-0.05239524,-0.07690 724,-0.03465830,-0.00278651,0.00021908,0.00241818,0.10048798,-0.007521 20,0.00476015,-0.01781864,0.00504992,0.01505248,-0.00396326,0.00345785 ,0.00157389,0.14735207,-0.11754476,-0.00801285,-0.00181975,0.01074943, 0.00304984,-0.00612834,0.00209998,0.00048849,-0.00099220,0.03238956,-0 .08685744,0.03474604,0.00319537,0.00054835,-0.00242217,0.04140877,0.08 906750,0.03931650,0.00336986,-0.00046542,-0.00323212,-0.12798150,-0.00 684236,-0.00211295,0.01365543,-0.00286678,-0.00900239,0.00904007,-0.00 453304,-0.00408170,0.14743934,0.71039542,-0.02839876,0.00259272,-0.001 50674,0.00340557,0.00121830,-0.00189280,0.00101341,0.00029679,-0.00048 745,0.00779487,-0.02568908,0.01029296,0.00100504,0.00020285,-0.0007042 9,0.01284070,0.02711686,0.01361016,0.00094942,-0.00013611,-0.00110609, -0.03774469,0.00285300,-0.01324999,0.01375715,-0.00346826,-0.01112412, 0.00080628,-0.00072519,0.00019394,0.15943394,-0.05284729,0.51209895,-0 .01089910,-0.00034396,-0.00031807,0.00106454,0.00026743,-0.00056163,0. 00024583,0.00005826,-0.00011681,0.00340077,-0.00846348,0.00318600,0.00 026220,0.00005392,-0.00017362,0.00274010,0.00878021,0.00497922,0.00040 111,-0.00002170,-0.00026139,-0.02134812,0.00085409,0.00980004,0.000527 17,-0.00013719,-0.00045042,-0.00008060,0.00016381,0.00023936,-0.027059 67,-0.00040676,-0.03473740,0.03694988,0.00184132,-0.00048402,0.0001119 5,-0.00013184,-0.00003695,0.00006625,-0.00014415,-0.00003278,0.0000810 1,-0.00020381,0.00139195,-0.00054544,-0.00009481,-0.00003881,0.0000130 1,-0.00085699,-0.00120198,-0.00067455,-0.00003921,0.00001946,0.0000515 1,0.00247866,0.00096029,-0.00036461,-0.00006542,-0.00005888,0.00009578 ,0.00035108,-0.00018671,-0.00033320,0.01271508,-0.10251011,0.11571245, -0.01795570,0.12985725,0.00401440,0.00005447,0.00018292,-0.00044721,-0 .00016035,0.00018490,-0.00005644,0.00002039,0.00004547,-0.00163257,0.0 0350155,-0.00141391,-0.00007337,-0.00000622,0.00016102,-0.00129627,-0. 00385145,-0.00167421,-0.00008897,-0.00000567,0.00013447,0.01324419,-0. 00075936,-0.00658157,-0.00041994,0.00009391,0.00020317,0.00018509,-0.0 0030722,-0.00017874,-0.03854749,0.12527308,-0.24107887,0.03607882,-0.1 3512202,0.27373386,-0.01097373,-0.00010605,-0.00054180,0.00107114,0.00 031908,-0.00059381,0.00025778,0.00005206,-0.00011401,0.00296159,-0.009 26411,0.00345157,0.00036628,0.00008563,-0.00025310,0.00373569,0.009387 61,0.00451521,0.00040647,-0.00001864,-0.00043870,-0.02929941,0.0010880 4,-0.00229354,-0.00104992,-0.00053317,0.00032650,-0.00039039,0.0003150 5,-0.00003157,-0.08482950,-0.08330697,-0.10343637,0.00068744,-0.001704 43,-0.00777677,0.10643803,0.00177766,-0.00048982,-0.00004420,-0.000117 70,-0.00000193,0.00005218,-0.00014907,-0.00001973,0.00009584,-0.000242 16,0.00141647,-0.00041133,-0.00007774,-0.00004434,0.00000528,-0.000668 52,-0.00139835,-0.00069740,-0.00006053,0.00000558,0.00007614,0.0026414 8,0.00092814,0.00000354,-0.00024263,0.00024660,0.00019831,0.00035834,- 0.00014758,0.00000405,-0.06703571,-0.10216919,-0.09440901,0.00395414,0 .00674155,0.00703048,0.07630298,0.12926529,0.00444140,0.00014454,0.000 11095,-0.00040114,-0.00009806,0.00026622,-0.00013471,-0.00006341,0.000 05066,-0.00088070,0.00338733,-0.00117168,-0.00016940,-0.00005210,0.000 01500,-0.00132381,-0.00314712,-0.00156317,-0.00016612,0.00003356,0.000 14305,0.00521139,-0.00006486,0.00160231,0.00071653,0.00014666,0.000137 63,-0.00003764,0.00007807,-0.00007107,-0.09940396,-0.09276254,-0.18199 245,-0.01463156,-0.00800983,-0.02434699,0.11280831,0.11250469,0.204340 33,0.10048966,0.00751996,0.00476017,-0.01781886,-0.00504978,0.01505258 ,-0.00396342,-0.00345787,0.00157394,-0.05239485,0.07690897,-0.03465860 ,-0.00278655,-0.00021906,0.00241821,-0.03021819,-0.06602773,-0.0256038 3,-0.00215026,0.00024649,0.00194573,0.07681153,0.00596791,0.00443984,- 0.00813034,0.00275114,0.00458636,-0.00255747,0.00063135,0.00124924,-0. 11534481,0.08615924,0.01208124,0.01263027,0.00414754,-0.00359487,0.009 97278,-0.01646453,-0.00573340,0.14734855,0.12798039,-0.00684393,0.0021 1289,-0.01365529,-0.00286659,0.00900223,-0.00904009,-0.00453291,0.0040 8167,-0.04140716,0.08906723,-0.03931593,-0.00336983,-0.00046539,0.0032 3209,-0.03239022,-0.08685627,-0.03474595,-0.00319534,0.00054838,0.0024 2215,0.11754379,-0.00801428,0.00181969,-0.01074930,0.00304992,0.006128 30,-0.00209994,0.00048851,0.00099218,-0.08616286,-0.42706391,0.0316108 2,0.01334117,-0.03116878,0.00481185,0.00692617,-0.03105983,-0.01249018 ,-0.14743319,0.71039859,-0.03774450,-0.00285255,-0.01324999,0.01375716 ,0.00346812,-0.01112410,0.00080627,0.00072518,0.00019395,0.01284030,-0 .02711686,0.01361002,0.00094941,0.00013610,-0.00110609,0.00779510,0.02 568879,0.01029295,0.00100503,-0.00020286,-0.00070429,-0.02839855,-0.00 259240,-0.00150674,0.00340553,-0.00121833,-0.00189279,0.00101340,-0.00 029679,-0.00048745,0.01208069,-0.03161164,-0.08463749,-0.00243763,0.02 911579,-0.00025302,-0.00633308,-0.02478721,0.00183697,0.15943424,0.052 84584,0.51209917,-0.02134817,-0.00085385,0.00980005,0.00052717,0.00013 719,-0.00045042,-0.00008061,-0.00016381,0.00023937,0.00274001,-0.00878 027,0.00497921,0.00040111,0.00002169,-0.00026139,0.00340087,0.00846346 ,0.00318603,0.00026220,-0.00005393,-0.00017362,-0.01089912,0.00034409, -0.00031807,0.00106454,-0.00026744,-0.00056163,0.00024583,-0.00005826, -0.00011681,0.01263007,-0.01334168,-0.00243799,-0.00291514,0.00050174, 0.00109968,0.00339327,-0.00035772,-0.00169422,-0.02705980,0.00040600,- 0.03473869,0.03695028,-0.00247843,0.00096032,0.00036451,0.00006542,-0. 00005889,-0.00009577,-0.00035108,-0.00018670,0.00033320,0.00085695,-0. 00120190,0.00067450,0.00003921,0.00001946,-0.00005151,0.00020379,0.001 39186,0.00054541,0.00009481,-0.00003881,-0.00001301,-0.00184121,-0.000 48401,-0.00011195,0.00013182,-0.00003695,-0.00006625,0.00014415,-0.000 03278,-0.00008101,-0.00414804,-0.03116852,-0.02911582,-0.00050171,-0.0 0018600,0.00006871,0.00083885,-0.00306542,0.00012969,-0.01271584,-0.10 250946,-0.11571176,0.01795667,0.12985627,0.01324419,0.00075922,-0.0065 8157,-0.00041994,-0.00009391,0.00020317,0.00018510,0.00030722,-0.00017 874,-0.00129623,0.00385147,-0.00167420,-0.00008897,0.00000567,0.000134 47,-0.00163261,-0.00350153,-0.00141392,-0.00007337,0.00000622,0.000161 02,0.00401439,-0.00005452,0.00018292,-0.00044721,0.00016035,0.00018490 ,-0.00005644,-0.00002039,0.00004546,-0.00359493,-0.00481187,-0.0002530 9,0.00109967,-0.00006873,0.00020032,-0.00068825,0.00064202,0.00068141, -0.03854892,-0.12527235,-0.24107938,0.03608036,0.13512131,0.27373443,- 0.02929947,-0.00108768,-0.00229355,-0.00104991,0.00053318,0.00032649,- 0.00039040,-0.00031505,-0.00003157,0.00373558,-0.00938768,0.00451520,0 .00040648,0.00001863,-0.00043870,0.00296170,0.00926408,0.00345160,0.00 036628,-0.00008564,-0.00025311,-0.01097375,0.00010617,-0.00054180,0.00 107113,-0.00031909,-0.00059381,0.00025778,-0.00005206,-0.00011401,0.00 997288,-0.00692664,-0.00633280,0.00339326,-0.00083892,-0.00068826,-0.0 0274729,0.00038201,0.00139926,-0.08482777,0.08330697,-0.10343511,0.000 68741,0.00170451,-0.00777684,0.10643628,-0.00264114,0.00092818,-0.0000 0352,0.00024265,0.00024659,-0.00019832,-0.00035833,-0.00014758,-0.0000 0405,0.00066846,-0.00139826,0.00069735,0.00006053,0.00000558,-0.000076 14,0.00024215,0.00141637,0.00041129,0.00007773,-0.00004434,-0.00000528 ,-0.00177755,-0.00048980,0.00004420,0.00011769,-0.00000192,-0.00005217 ,0.00014907,-0.00001973,-0.00009584,0.01646406,-0.03106002,0.02478722, 0.00035765,-0.00306541,-0.00064202,-0.00038198,-0.00020743,0.00026331, 0.06703571,-0.10217130,0.09441036,-0.00395404,0.00674158,-0.00703032,- 0.07630294,0.12926750,0.00521139,0.00006480,0.00160231,0.00071653,-0.0 0014667,0.00013763,-0.00003764,-0.00007807,-0.00007107,-0.00132377,0.0 0314713,-0.00156316,-0.00016612,-0.00003355,0.00014305,-0.00088073,-0. 00338731,-0.00117168,-0.00016940,0.00005210,0.00001500,0.00444139,-0.0 0014459,0.00011095,-0.00040114,0.00009807,0.00026622,-0.00013471,0.000 06341,0.00005066,-0.00573322,0.01249018,0.00183705,-0.00169422,-0.0001 2968,0.00068141,0.00139926,-0.00026333,-0.00003894,-0.09940275,0.09276 384,-0.18199206,-0.01463148,0.00801006,-0.02434699,0.11280686,-0.11250 614,0.20433987||0.00003411,0.00002019,0.00001953,-0.00001754,-0.000005 99,-0.00000407,-0.00001511,-0.00001143,0.00000328,-0.00004296,-0.00000 228,0.00002330,0.00002793,0.00000353,-0.00001324,-0.00004295,0.0000022 8,0.00002330,0.00002794,-0.00000353,-0.00001324,0.00003409,-0.00002018 ,0.00001953,-0.00001754,0.00000599,-0.00000408,-0.00001511,0.00001143, 0.00000328,-0.00002170,0.00000931,-0.00001259,0.00002828,-0.00000509,- 0.00001175,0.00000700,-0.00000272,-0.00000446,-0.00002172,-0.00000932, -0.00001258,0.00002828,0.00000510,-0.00001175,0.00000700,0.00000273,-0 .00000446|||@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 12 18:07:24 2009.