Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/51515/Gau-5536.inp -scrdir=/home/scan-user-1/run/51515/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 5537. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, 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, T. Keith, 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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 12-Dec-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.415909.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=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=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ---------------- 2nd optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06988 1.2063 0.17857 C -1.38923 0.00027 -0.41464 C -1.0702 -1.20611 0.17866 C 1.06996 -1.20626 0.17884 C 1.38923 -0.00003 -0.41464 C 1.07012 1.20615 0.17839 H -1.2762 2.12461 -0.33852 H -1.56682 0.00003 -1.47632 H 1.56682 -0.00049 -1.47632 H 1.09474 1.2794 1.24983 H 1.27651 2.12432 -0.33892 H -1.09434 1.27932 1.25003 H -1.27395 -2.12378 -0.34066 H -1.09793 -1.28067 1.24991 H 1.09753 -1.28059 1.25011 H 1.27364 -2.12408 -0.34026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3817 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1402 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3817 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3602 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6937 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8419 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0774 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3097 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6936 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6331 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.5078 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4772 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3554 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6452 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8718 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 100.9355 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.474 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.7101 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3543 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.476 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 100.9337 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8704 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6469 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7103 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.633 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4769 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.5081 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3613 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3078 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0791 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8432 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6921 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6934 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8457 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8651 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.1157 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.405 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.2226 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0666 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0112 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1031 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.4118 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4348 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4733 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0118 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0796 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0123 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4974 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8321 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.899 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4385 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8849 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.182 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.8445 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0112 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1563 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3204 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2973 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5352 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0119 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1798 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0123 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.511 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8428 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8743 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.429 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.8539 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9075 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.1904 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8351 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.232 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.1073 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8756 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.0572 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3965 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 -1.069883 1.206296 0.178574 2 6 0 -1.389229 0.000274 -0.414636 3 6 0 -1.070201 -1.206107 0.178655 4 6 0 1.069959 -1.206256 0.178838 5 6 0 1.389229 -0.000034 -0.414636 6 6 0 1.070125 1.206147 0.178391 7 1 0 -1.276195 2.124612 -0.338516 8 1 0 -1.566817 0.000027 -1.476321 9 1 0 1.566817 -0.000485 -1.476321 10 1 0 1.094738 1.279397 1.249829 11 1 0 1.276509 2.124322 -0.338920 12 1 0 -1.094339 1.279320 1.250031 13 1 0 -1.273950 -2.123785 -0.340660 14 1 0 -1.097931 -1.280667 1.249906 15 1 0 1.097532 -1.280589 1.250109 16 1 0 1.273637 -2.124075 -0.340255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381437 0.000000 3 C 2.412403 1.381712 0.000000 4 C 3.224799 2.802773 2.140161 0.000000 5 C 2.802564 2.778459 2.802750 1.381708 0.000000 6 C 2.140008 2.802540 3.224897 2.412403 1.381441 7 H 1.073896 2.128705 3.376920 4.106918 3.409458 8 H 2.107298 1.076435 2.107209 3.338751 3.140921 9 H 3.338740 3.140921 3.338613 2.107202 1.076435 10 H 2.416302 3.252182 3.465848 2.706678 2.119932 11 H 2.572183 3.409322 4.106908 3.376905 2.128692 12 H 1.074221 2.119914 2.706617 3.465506 3.252072 13 H 3.376490 2.128471 1.073934 2.570146 3.407098 14 H 2.708048 2.120463 1.074201 2.419188 3.255255 15 H 3.468497 3.255145 2.419221 1.074201 2.120445 16 H 4.105197 3.407235 2.570119 1.073934 2.128484 6 7 8 9 10 6 C 0.000000 7 H 2.572157 0.000000 8 H 3.338602 2.427535 0.000000 9 H 2.107305 3.727380 3.133635 0.000000 10 H 1.074220 2.976332 4.019024 3.048417 0.000000 11 H 1.073896 2.552704 3.727038 2.427502 1.808608 12 H 2.416334 1.808610 3.048413 4.019036 2.189077 13 H 4.105185 4.248398 2.426123 3.723988 4.440944 14 H 3.468840 3.761753 3.048334 4.021450 3.370715 15 H 2.707986 4.444514 4.021462 3.048330 2.559988 16 H 3.376505 4.955097 3.724330 2.426156 3.760850 11 12 13 14 15 11 H 0.000000 12 H 2.976527 0.000000 13 H 4.954923 3.760808 0.000000 14 H 4.444804 2.559989 1.808793 0.000000 15 H 3.761711 3.370079 2.977491 2.195462 0.000000 16 H 4.248399 4.440655 2.547587 2.977294 1.808795 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 -1.069883 1.206296 0.178574 2 6 0 -1.389229 0.000274 -0.414636 3 6 0 -1.070201 -1.206107 0.178655 4 6 0 1.069959 -1.206256 0.178838 5 6 0 1.389229 -0.000034 -0.414636 6 6 0 1.070125 1.206147 0.178391 7 1 0 -1.276195 2.124612 -0.338516 8 1 0 -1.566817 0.000027 -1.476321 9 1 0 1.566817 -0.000485 -1.476321 10 1 0 1.094738 1.279397 1.249829 11 1 0 1.276509 2.124322 -0.338920 12 1 0 -1.094339 1.279320 1.250031 13 1 0 -1.273950 -2.123785 -0.340660 14 1 0 -1.097931 -1.280667 1.249906 15 1 0 1.097532 -1.280589 1.250109 16 1 0 1.273637 -2.124075 -0.340255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350030 3.7593366 2.3809910 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8393279473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540451317 A.U. after 12 cycles Convg = 0.7589D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.55D-01 2.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 3.47D-02 6.99D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.17D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.34D-05. 21 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.89D-06. Inverted reduced A of dimension 201 with in-core refinement. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17901 -10.17901 -10.16597 Alpha occ. eigenvalues -- -10.16595 -0.80357 -0.75954 -0.69094 -0.63884 Alpha occ. eigenvalues -- -0.56787 -0.52637 -0.48261 -0.45114 -0.43953 Alpha occ. eigenvalues -- -0.39941 -0.38162 -0.37385 -0.35298 -0.34427 Alpha occ. eigenvalues -- -0.33473 -0.23451 -0.20684 Alpha virt. eigenvalues -- 0.00098 0.02222 0.09749 0.11797 0.13196 Alpha virt. eigenvalues -- 0.14523 0.14693 0.17900 0.18942 0.19798 Alpha virt. eigenvalues -- 0.20304 0.23935 0.24209 0.26943 0.33067 Alpha virt. eigenvalues -- 0.36949 0.41446 0.48165 0.50561 0.54218 Alpha virt. eigenvalues -- 0.55708 0.55982 0.57926 0.61242 0.62061 Alpha virt. eigenvalues -- 0.64029 0.64982 0.67844 0.72218 0.74156 Alpha virt. eigenvalues -- 0.78768 0.80558 0.84679 0.86278 0.88315 Alpha virt. eigenvalues -- 0.88543 0.89232 0.90488 0.91766 0.93643 Alpha virt. eigenvalues -- 0.95261 0.96997 0.99375 1.02586 1.13161 Alpha virt. eigenvalues -- 1.15334 1.22152 1.24634 1.29307 1.42449 Alpha virt. eigenvalues -- 1.52133 1.55500 1.56386 1.63430 1.66358 Alpha virt. eigenvalues -- 1.73480 1.77625 1.82324 1.86813 1.91900 Alpha virt. eigenvalues -- 1.97204 2.03221 2.05902 2.07480 2.10045 Alpha virt. eigenvalues -- 2.10201 2.17903 2.19812 2.27024 2.27187 Alpha virt. eigenvalues -- 2.32421 2.33675 2.38889 2.52087 2.53157 Alpha virt. eigenvalues -- 2.59535 2.60969 2.77429 2.82974 2.87278 Alpha virt. eigenvalues -- 2.92559 4.14238 4.27744 4.31862 4.40384 Alpha virt. eigenvalues -- 4.43171 4.54735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096643 0.576088 -0.041857 -0.025188 -0.029093 0.108621 2 C 0.576088 4.718002 0.575680 -0.029127 -0.050144 -0.029088 3 C -0.041857 0.575680 5.096882 0.108755 -0.029122 -0.025191 4 C -0.025188 -0.029127 0.108755 5.096863 0.575688 -0.041857 5 C -0.029093 -0.050144 -0.029122 0.575688 4.718002 0.576081 6 C 0.108621 -0.029088 -0.025191 -0.041857 0.576081 5.096661 7 H 0.366585 -0.025925 0.005717 0.000257 0.000406 -0.008870 8 H -0.056170 0.380596 -0.056180 0.000449 -0.001400 0.000424 9 H 0.000424 -0.001400 0.000448 -0.056181 0.380596 -0.056169 10 H -0.014752 -0.001686 0.001420 -0.009750 -0.035300 0.372709 11 H -0.008867 0.000406 0.000257 0.005717 -0.025926 0.366585 12 H 0.372709 -0.035305 -0.009750 0.001421 -0.001687 -0.014753 13 H 0.005716 -0.025959 0.366583 -0.008901 0.000405 0.000257 14 H -0.009756 -0.035219 0.372714 -0.014591 -0.001668 0.001400 15 H 0.001401 -0.001669 -0.014591 0.372714 -0.035223 -0.009755 16 H 0.000257 0.000405 -0.008903 0.366584 -0.025958 0.005716 7 8 9 10 11 12 1 C 0.366585 -0.056170 0.000424 -0.014752 -0.008867 0.372709 2 C -0.025925 0.380596 -0.001400 -0.001686 0.000406 -0.035305 3 C 0.005717 -0.056180 0.000448 0.001420 0.000257 -0.009750 4 C 0.000257 0.000449 -0.056181 -0.009750 0.005717 0.001421 5 C 0.000406 -0.001400 0.380596 -0.035300 -0.025926 -0.001687 6 C -0.008870 0.000424 -0.056169 0.372709 0.366585 -0.014753 7 H 0.567234 -0.007484 0.000077 0.001117 -0.002165 -0.042038 8 H -0.007484 0.619544 -0.000458 -0.000072 0.000077 0.006180 9 H 0.000077 -0.000458 0.619544 0.006180 -0.007484 -0.000072 10 H 0.001117 -0.000072 0.006180 0.574985 -0.042039 -0.005161 11 H -0.002165 0.000077 -0.007484 -0.042039 0.567237 0.001118 12 H -0.042038 0.006180 -0.000072 -0.005161 0.001118 0.574994 13 H -0.000240 -0.007509 0.000077 -0.000011 -0.000002 -0.000052 14 H -0.000053 0.006173 -0.000072 -0.000226 -0.000011 0.005337 15 H -0.000011 -0.000072 0.006173 0.005337 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007508 -0.000052 -0.000240 -0.000011 13 14 15 16 1 C 0.005716 -0.009756 0.001401 0.000257 2 C -0.025959 -0.035219 -0.001669 0.000405 3 C 0.366583 0.372714 -0.014591 -0.008903 4 C -0.008901 -0.014591 0.372714 0.366584 5 C 0.000405 -0.001668 -0.035223 -0.025958 6 C 0.000257 0.001400 -0.009755 0.005716 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007509 0.006173 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006173 -0.007508 10 H -0.000011 -0.000226 0.005337 -0.000052 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000052 0.005337 -0.000226 -0.000011 13 H 0.567340 -0.042025 0.001110 -0.002178 14 H -0.042025 0.574620 -0.005112 0.001110 15 H 0.001110 -0.005112 0.574630 -0.042025 16 H -0.002178 0.001110 -0.042025 0.567337 Mulliken atomic charges: 1 1 C -0.342762 2 C -0.015655 3 C -0.342863 4 C -0.342853 5 C -0.015655 6 C -0.342771 7 H 0.145392 8 H 0.115825 9 H 0.115825 10 H 0.147302 11 H 0.145389 12 H 0.147296 13 H 0.145387 14 H 0.147379 15 H 0.147373 16 H 0.145391 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050074 2 C 0.100170 3 C -0.050096 4 C -0.050089 5 C 0.100170 6 C -0.050081 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.860707 2 C -0.426105 3 C -0.860859 4 C -0.860840 5 C -0.426105 6 C -0.860726 7 H 0.496436 8 H 0.400389 9 H 0.400389 10 H 0.377121 11 H 0.496412 12 H 0.377080 13 H 0.495527 14 H 0.378238 15 H 0.378197 16 H 0.495551 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012809 2 C -0.025716 3 C 0.012907 4 C 0.012908 5 C -0.025716 6 C 0.012807 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.4453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0563 Tot= 0.0563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6563 YY= -35.5364 ZZ= -35.4688 XY= 0.0004 XZ= 0.0000 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7691 YY= 2.3507 ZZ= 2.4184 XY= 0.0004 XZ= 0.0000 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0119 ZZZ= 1.1630 XYY= 0.0000 XXY= 0.0104 XXZ= -2.1638 XZZ= 0.0000 YZZ= -0.0112 YYZ= -1.5966 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.2558 YYYY= -311.8652 ZZZZ= -93.8346 XXXY= 0.0027 XXXZ= 0.0000 YYYX= -0.0009 YYYZ= 0.0086 ZZZX= 0.0000 ZZZY= -0.0033 XXYY= -115.8726 XXZZ= -75.5116 YYZZ= -68.7307 XXYZ= -0.0251 YYXZ= 0.0000 ZZXY= 0.0013 N-N= 2.288393279473D+02 E-N=-1.000097892100D+03 KE= 2.325242522471D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.700 0.003 133.440 0.000 0.009 79.745 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 0.002376252 0.002013768 -0.001238156 2 6 -0.009680797 -0.000107099 0.002523144 3 6 0.002541855 -0.001956196 -0.001440933 4 6 -0.002541099 -0.001955993 -0.001440433 5 6 0.009680775 -0.000107576 0.002523168 6 6 -0.002376957 0.002014000 -0.001238682 7 1 -0.002871093 0.008255436 -0.003832856 8 1 -0.000965906 0.000030463 -0.010163140 9 1 0.000965894 0.000028936 -0.010163151 10 1 0.000837225 0.001039026 0.008940503 11 1 0.002873451 0.008254789 -0.003833647 12 1 -0.000837037 0.001038387 0.008941025 13 1 -0.002974959 -0.008244593 -0.003754072 14 1 -0.000703182 -0.001029375 0.008965000 15 1 0.000702976 -0.001028756 0.008965505 16 1 0.002972604 -0.008245216 -0.003753273 ------------------------------------------------------------------- Cartesian Forces: Max 0.010163151 RMS 0.004888618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012755363 RMS 0.004331479 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03701 0.00248 0.00749 0.00942 0.01299 Eigenvalues --- 0.01491 0.02539 0.02669 0.03230 0.03331 Eigenvalues --- 0.03971 0.04143 0.04421 0.05093 0.05416 Eigenvalues --- 0.05565 0.05582 0.05661 0.05900 0.06183 Eigenvalues --- 0.07171 0.07243 0.08427 0.11011 0.11042 Eigenvalues --- 0.12225 0.13660 0.18825 0.37742 0.37992 Eigenvalues --- 0.38211 0.38335 0.38590 0.38818 0.38876 Eigenvalues --- 0.38883 0.38889 0.39103 0.40912 0.46126 Eigenvalues --- 0.46393 0.54966 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 0.56595 -0.56536 -0.12154 0.12151 0.12092 D6 D18 D33 D38 D5 1 -0.12089 -0.11923 0.11920 0.11893 -0.11891 RFO step: Lambda0=3.504105498D-08 Lambda=-4.91264815D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02894104 RMS(Int)= 0.00012355 Iteration 2 RMS(Cart)= 0.00011366 RMS(Int)= 0.00003889 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.01276 0.00000 0.02232 0.02232 2.63286 R2 4.04403 0.00662 0.00000 0.09007 0.09006 4.13409 R3 2.02937 0.00946 0.00000 0.02373 0.02373 2.05310 R4 2.02998 0.00901 0.00000 0.02289 0.02289 2.05287 R5 2.61106 0.01266 0.00000 0.02184 0.02184 2.63289 R6 2.03417 0.01018 0.00000 0.02629 0.02629 2.06046 R7 4.04432 0.00650 0.00000 0.09006 0.09006 4.13438 R8 2.02944 0.00942 0.00000 0.02367 0.02367 2.05311 R9 2.02994 0.00903 0.00000 0.02292 0.02292 2.05286 R10 2.61105 0.01266 0.00000 0.02184 0.02184 2.63289 R11 2.02995 0.00903 0.00000 0.02292 0.02292 2.05286 R12 2.02944 0.00942 0.00000 0.02367 0.02367 2.05311 R13 2.61055 0.01276 0.00000 0.02232 0.02232 2.63287 R14 2.03417 0.01018 0.00000 0.02629 0.02629 2.06046 R15 2.02998 0.00901 0.00000 0.02289 0.02289 2.05287 R16 2.02937 0.00946 0.00000 0.02373 0.02373 2.05310 A1 1.80398 0.00057 0.00000 0.00510 0.00503 1.80900 A2 2.08905 -0.00015 0.00000 -0.00080 -0.00090 2.08815 A3 2.07418 -0.00010 0.00000 0.00014 0.00014 2.07432 A4 1.76413 0.00093 0.00000 0.01448 0.01448 1.77862 A5 1.59365 -0.00043 0.00000 -0.00827 -0.00824 1.58541 A6 2.00178 -0.00032 0.00000 -0.00555 -0.00553 1.99625 A7 2.12290 0.00048 0.00000 0.00802 0.00798 2.13088 A8 2.05090 -0.00041 0.00000 -0.00580 -0.00580 2.04510 A9 2.05036 -0.00039 0.00000 -0.00535 -0.00535 2.04501 A10 1.80389 0.00060 0.00000 0.00514 0.00506 1.80895 A11 2.08820 -0.00014 0.00000 -0.00010 -0.00022 2.08798 A12 2.07470 -0.00009 0.00000 -0.00019 -0.00018 2.07452 A13 1.76166 0.00098 0.00000 0.01642 0.01641 1.77807 A14 1.59652 -0.00053 0.00000 -0.01072 -0.01069 1.58583 A15 2.00207 -0.00033 0.00000 -0.00578 -0.00573 1.99634 A16 1.80387 0.00060 0.00000 0.00515 0.00507 1.80894 A17 1.59656 -0.00053 0.00000 -0.01072 -0.01069 1.58586 A18 1.76163 0.00098 0.00000 0.01641 0.01641 1.77804 A19 2.07468 -0.00010 0.00000 -0.00018 -0.00018 2.07450 A20 2.08823 -0.00014 0.00000 -0.00011 -0.00022 2.08801 A21 2.00207 -0.00033 0.00000 -0.00578 -0.00573 1.99634 A22 2.12290 0.00048 0.00000 0.00802 0.00798 2.13088 A23 2.05036 -0.00039 0.00000 -0.00535 -0.00535 2.04501 A24 2.05090 -0.00041 0.00000 -0.00581 -0.00581 2.04510 A25 1.80400 0.00056 0.00000 0.00509 0.00502 1.80901 A26 1.59362 -0.00043 0.00000 -0.00827 -0.00824 1.58538 A27 1.76416 0.00093 0.00000 0.01448 0.01449 1.77865 A28 2.07421 -0.00010 0.00000 0.00013 0.00013 2.07434 A29 2.08902 -0.00015 0.00000 -0.00080 -0.00089 2.08813 A30 2.00178 -0.00032 0.00000 -0.00555 -0.00553 1.99625 D1 1.13177 -0.00149 0.00000 -0.01517 -0.01518 1.11659 D2 -1.63825 -0.00041 0.00000 -0.00443 -0.00443 -1.64268 D3 3.07380 0.00000 0.00000 0.00608 0.00606 3.07985 D4 0.30377 0.00108 0.00000 0.01682 0.01681 0.32058 D5 -0.59730 -0.00128 0.00000 -0.00843 -0.00842 -0.60572 D6 2.91586 -0.00020 0.00000 0.00231 0.00233 2.91819 D7 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00014 D8 -2.09619 0.00014 0.00000 0.00147 0.00149 -2.09470 D9 2.17140 0.00045 0.00000 0.00733 0.00740 2.17880 D10 -2.17180 -0.00045 0.00000 -0.00721 -0.00728 -2.17908 D11 2.01539 -0.00032 0.00000 -0.00580 -0.00585 2.00954 D12 -0.00021 0.00000 0.00000 0.00006 0.00006 -0.00014 D13 2.09578 -0.00013 0.00000 -0.00134 -0.00137 2.09442 D14 -0.00021 0.00000 0.00000 0.00006 0.00006 -0.00015 D15 -2.01581 0.00032 0.00000 0.00593 0.00598 -2.00983 D16 -1.13153 0.00147 0.00000 0.01509 0.01510 -1.11643 D17 -3.07002 -0.00010 0.00000 -0.00890 -0.00887 -3.07889 D18 0.60107 0.00117 0.00000 0.00535 0.00535 0.60641 D19 1.63860 0.00039 0.00000 0.00426 0.00426 1.64286 D20 -0.29988 -0.00119 0.00000 -0.01973 -0.01972 -0.31960 D21 -2.91199 0.00009 0.00000 -0.00548 -0.00549 -2.91748 D22 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00014 D23 2.09712 -0.00015 0.00000 -0.00237 -0.00240 2.09473 D24 -2.16980 -0.00049 0.00000 -0.00874 -0.00884 -2.17864 D25 2.16940 0.00049 0.00000 0.00887 0.00896 2.17836 D26 -2.01647 0.00034 0.00000 0.00643 0.00650 -2.00997 D27 -0.00021 0.00000 0.00000 0.00006 0.00006 -0.00014 D28 -2.09753 0.00015 0.00000 0.00250 0.00252 -2.09501 D29 -0.00021 0.00000 0.00000 0.00006 0.00006 -0.00015 D30 2.01605 -0.00034 0.00000 -0.00631 -0.00638 2.00967 D31 1.13172 -0.00147 0.00000 -0.01515 -0.01516 1.11656 D32 -1.63842 -0.00039 0.00000 -0.00431 -0.00431 -1.64273 D33 -0.60090 -0.00117 0.00000 -0.00541 -0.00541 -0.60631 D34 2.91215 -0.00009 0.00000 0.00542 0.00543 2.91758 D35 3.07016 0.00010 0.00000 0.00884 0.00882 3.07898 D36 0.30003 0.00119 0.00000 0.01967 0.01966 0.31969 D37 -1.13159 0.00149 0.00000 0.01511 0.01512 -1.11646 D38 0.59746 0.00128 0.00000 0.00837 0.00836 0.60582 D39 -3.07365 0.00000 0.00000 -0.00614 -0.00611 -3.07976 D40 1.63844 0.00041 0.00000 0.00437 0.00437 1.64281 D41 -2.91570 0.00020 0.00000 -0.00237 -0.00239 -2.91809 D42 -0.30363 -0.00108 0.00000 -0.01688 -0.01686 -0.32049 Item Value Threshold Converged? Maximum Force 0.012755 0.000450 NO RMS Force 0.004331 0.000300 NO Maximum Displacement 0.082588 0.001800 NO RMS Displacement 0.028946 0.001200 NO Predicted change in Energy=-2.527481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093714 1.219093 0.177277 2 6 0 -1.422590 0.000163 -0.411955 3 6 0 -1.094030 -1.219115 0.176776 4 6 0 1.093791 -1.219280 0.176904 5 6 0 1.422590 -0.000132 -0.411955 6 6 0 1.093953 1.218927 0.177149 7 1 0 -1.317841 2.145674 -0.343872 8 1 0 -1.607857 0.000366 -1.486448 9 1 0 1.607858 -0.000080 -1.486449 10 1 0 1.109867 1.298824 1.260423 11 1 0 1.318196 2.145394 -0.344155 12 1 0 -1.109522 1.298829 1.260566 13 1 0 -1.317654 -2.145302 -0.345298 14 1 0 -1.110434 -1.299689 1.259988 15 1 0 1.110089 -1.299693 1.260130 16 1 0 1.317299 -2.145582 -0.345014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393249 0.000000 3 C 2.438207 1.393267 0.000000 4 C 3.275796 2.857615 2.187820 0.000000 5 C 2.857532 2.845180 2.857603 1.393264 0.000000 6 C 2.187667 2.857520 3.275869 2.438207 1.393252 7 H 1.086454 2.149145 3.412179 4.172540 3.481247 8 H 2.125470 1.090349 2.125433 3.398997 3.215299 9 H 3.398949 3.215299 3.398905 2.125431 1.090349 10 H 2.456691 3.301016 3.517309 2.741371 2.140544 11 H 2.635761 3.481166 4.172543 3.412168 2.149134 12 H 1.086334 2.140530 2.741328 3.517070 3.300942 13 H 3.412094 2.149064 1.086458 2.635389 3.480680 14 H 2.741678 2.140665 1.086328 2.457263 3.301583 15 H 3.517613 3.301508 2.457293 1.086329 2.140650 16 H 4.172147 3.480761 2.635358 1.086458 2.149074 6 7 8 9 10 6 C 0.000000 7 H 2.635730 0.000000 8 H 3.398857 2.447844 0.000000 9 H 2.125472 3.803873 3.215715 0.000000 10 H 1.086333 3.030624 4.076435 3.079034 0.000000 11 H 1.086455 2.636037 3.803652 2.447814 1.826131 12 H 2.456721 1.826133 3.079031 4.076445 2.219389 13 H 4.172150 4.290976 2.447516 3.803001 4.509235 14 H 3.517853 3.806036 3.079039 4.076887 3.417894 15 H 2.741634 4.509792 4.076896 3.079036 2.598517 16 H 3.412105 5.035756 3.803223 2.447545 3.805836 11 12 13 14 15 11 H 0.000000 12 H 3.030778 0.000000 13 H 5.035650 3.805805 0.000000 14 H 4.510001 2.598518 1.826183 0.000000 15 H 3.806004 3.417454 3.030905 2.220523 0.000000 16 H 4.290976 4.509026 2.634953 3.030751 1.826185 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 1.093746 -1.219137 0.177385 2 6 0 1.422590 -0.000198 -0.411847 3 6 0 1.093998 1.219071 0.176884 4 6 0 -1.093822 1.219179 0.177012 5 6 0 -1.422590 0.000023 -0.411847 6 6 0 -1.093922 -1.219028 0.177257 7 1 0 1.317896 -2.145712 -0.343764 8 1 0 1.607857 -0.000396 -1.486341 9 1 0 -1.607858 -0.000034 -1.486341 10 1 0 -1.109834 -1.298924 1.260531 11 1 0 -1.318140 -2.145500 -0.344048 12 1 0 1.109556 -1.298872 1.260673 13 1 0 1.317598 2.145264 -0.345190 14 1 0 1.110400 1.299645 1.260095 15 1 0 -1.110122 1.299593 1.260238 16 1 0 -1.317355 2.145476 -0.344907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485050 3.6075482 2.2984025 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6825188877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 9323 IAlg= 4 N= 110 NDim= 110 NE2= 8169934 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058431 A.U. after 14 cycles Convg = 0.2056D-08 -V/T = 2.0101 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 -0.000315288 0.000018077 -0.000237568 2 6 -0.000867695 -0.000015114 0.000455972 3 6 -0.000299593 -0.000013384 -0.000282771 4 6 0.000299866 -0.000013611 -0.000282523 5 6 0.000867691 -0.000014285 0.000455981 6 6 0.000315025 0.000017864 -0.000237817 7 1 -0.000246207 0.000381697 -0.000117759 8 1 0.000040566 0.000004994 -0.000524595 9 1 -0.000040573 0.000004771 -0.000524593 10 1 0.000037256 0.000063791 0.000400483 11 1 0.000246584 0.000382115 -0.000116898 12 1 -0.000037527 0.000064722 0.000400439 13 1 -0.000272168 -0.000383049 -0.000097236 14 1 -0.000010663 -0.000057506 0.000403515 15 1 0.000010934 -0.000058449 0.000403467 16 1 0.000271790 -0.000382634 -0.000098096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867695 RMS 0.000312685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001006241 RMS 0.000250486 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03701 0.00248 0.00749 0.00932 0.01299 Eigenvalues --- 0.01493 0.02539 0.02669 0.03232 0.03331 Eigenvalues --- 0.03971 0.04142 0.04421 0.05093 0.05416 Eigenvalues --- 0.05563 0.05565 0.05661 0.05895 0.06183 Eigenvalues --- 0.07072 0.07243 0.08245 0.11010 0.11042 Eigenvalues --- 0.12224 0.13659 0.18785 0.37742 0.37864 Eigenvalues --- 0.38211 0.38335 0.38590 0.38818 0.38831 Eigenvalues --- 0.38879 0.38889 0.38901 0.40912 0.46121 Eigenvalues --- 0.46391 0.54694 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 0.56716 -0.56640 -0.12160 0.12157 0.12097 D6 D18 D33 D38 D5 1 -0.12094 -0.11931 0.11929 0.11903 -0.11901 RFO step: Lambda0=4.676954275D-10 Lambda=-5.82541357D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00528277 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00052 0.00000 0.00018 0.00018 2.63304 R2 4.13409 0.00101 0.00000 0.02893 0.02893 4.16302 R3 2.05310 0.00043 0.00000 0.00107 0.00107 2.05418 R4 2.05287 0.00040 0.00000 0.00103 0.00103 2.05391 R5 2.63289 0.00051 0.00000 0.00014 0.00014 2.63304 R6 2.06046 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13438 0.00100 0.00000 0.02867 0.02867 4.16305 R8 2.05311 0.00043 0.00000 0.00107 0.00107 2.05418 R9 2.05286 0.00041 0.00000 0.00104 0.00104 2.05391 R10 2.63289 0.00051 0.00000 0.00015 0.00015 2.63304 R11 2.05286 0.00041 0.00000 0.00104 0.00104 2.05391 R12 2.05311 0.00043 0.00000 0.00107 0.00107 2.05418 R13 2.63287 0.00052 0.00000 0.00018 0.00018 2.63304 R14 2.06046 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05287 0.00040 0.00000 0.00103 0.00103 2.05391 R16 2.05310 0.00043 0.00000 0.00107 0.00107 2.05418 A1 1.80900 0.00009 0.00000 -0.00213 -0.00213 1.80687 A2 2.08815 -0.00003 0.00000 0.00122 0.00122 2.08937 A3 2.07432 -0.00001 0.00000 0.00132 0.00131 2.07562 A4 1.77862 0.00013 0.00000 0.00072 0.00072 1.77934 A5 1.58541 -0.00009 0.00000 -0.00469 -0.00469 1.58073 A6 1.99625 -0.00003 0.00000 0.00057 0.00056 1.99681 A7 2.13088 0.00001 0.00000 0.00274 0.00274 2.13362 A8 2.04510 -0.00003 0.00000 -0.00059 -0.00060 2.04450 A9 2.04501 -0.00003 0.00000 -0.00051 -0.00051 2.04450 A10 1.80895 0.00009 0.00000 -0.00209 -0.00208 1.80687 A11 2.08798 -0.00003 0.00000 0.00139 0.00138 2.08937 A12 2.07452 -0.00001 0.00000 0.00112 0.00111 2.07563 A13 1.77807 0.00015 0.00000 0.00121 0.00121 1.77928 A14 1.58583 -0.00011 0.00000 -0.00506 -0.00506 1.58077 A15 1.99634 -0.00003 0.00000 0.00049 0.00049 1.99682 A16 1.80894 0.00009 0.00000 -0.00208 -0.00208 1.80687 A17 1.58586 -0.00011 0.00000 -0.00509 -0.00509 1.58078 A18 1.77804 0.00015 0.00000 0.00124 0.00124 1.77928 A19 2.07450 -0.00001 0.00000 0.00114 0.00113 2.07562 A20 2.08801 -0.00003 0.00000 0.00137 0.00136 2.08937 A21 1.99634 -0.00003 0.00000 0.00049 0.00048 1.99682 A22 2.13088 0.00001 0.00000 0.00274 0.00274 2.13362 A23 2.04501 -0.00003 0.00000 -0.00051 -0.00051 2.04450 A24 2.04510 -0.00003 0.00000 -0.00059 -0.00060 2.04450 A25 1.80901 0.00009 0.00000 -0.00214 -0.00214 1.80687 A26 1.58538 -0.00009 0.00000 -0.00466 -0.00466 1.58072 A27 1.77865 0.00013 0.00000 0.00070 0.00070 1.77935 A28 2.07434 -0.00001 0.00000 0.00130 0.00129 2.07563 A29 2.08813 -0.00003 0.00000 0.00124 0.00124 2.08937 A30 1.99625 -0.00003 0.00000 0.00057 0.00057 1.99681 D1 1.11659 -0.00020 0.00000 0.00285 0.00285 1.11944 D2 -1.64268 -0.00006 0.00000 -0.00186 -0.00186 -1.64454 D3 3.07985 0.00002 0.00000 0.00283 0.00283 3.08269 D4 0.32058 0.00015 0.00000 -0.00187 -0.00187 0.31871 D5 -0.60572 -0.00013 0.00000 0.00925 0.00925 -0.59647 D6 2.91819 0.00000 0.00000 0.00455 0.00455 2.92274 D7 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00002 D8 -2.09470 0.00002 0.00000 0.00045 0.00044 -2.09426 D9 2.17880 0.00006 0.00000 0.00090 0.00090 2.17970 D10 -2.17908 -0.00006 0.00000 -0.00066 -0.00065 -2.17973 D11 2.00954 -0.00004 0.00000 -0.00033 -0.00033 2.00921 D12 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00002 D13 2.09442 -0.00002 0.00000 -0.00020 -0.00019 2.09422 D14 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D15 -2.00983 0.00004 0.00000 0.00058 0.00058 -2.00925 D16 -1.11643 0.00019 0.00000 -0.00298 -0.00298 -1.11942 D17 -3.07889 -0.00004 0.00000 -0.00370 -0.00370 -3.08259 D18 0.60641 0.00012 0.00000 -0.00987 -0.00987 0.59654 D19 1.64286 0.00006 0.00000 0.00170 0.00170 1.64456 D20 -0.31960 -0.00017 0.00000 0.00098 0.00098 -0.31862 D21 -2.91748 -0.00002 0.00000 -0.00519 -0.00519 -2.92267 D22 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00002 D23 2.09473 -0.00003 0.00000 -0.00050 -0.00049 2.09424 D24 -2.17864 -0.00007 0.00000 -0.00107 -0.00107 -2.17970 D25 2.17836 0.00007 0.00000 0.00131 0.00131 2.17967 D26 -2.00997 0.00004 0.00000 0.00070 0.00070 -2.00926 D27 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00002 D28 -2.09501 0.00003 0.00000 0.00074 0.00074 -2.09428 D29 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D30 2.00967 -0.00004 0.00000 -0.00044 -0.00045 2.00922 D31 1.11656 -0.00019 0.00000 0.00287 0.00287 1.11944 D32 -1.64273 -0.00006 0.00000 -0.00181 -0.00181 -1.64454 D33 -0.60631 -0.00012 0.00000 0.00978 0.00978 -0.59653 D34 2.91758 0.00002 0.00000 0.00510 0.00510 2.92268 D35 3.07898 0.00004 0.00000 0.00362 0.00362 3.08260 D36 0.31969 0.00017 0.00000 -0.00106 -0.00106 0.31863 D37 -1.11646 0.00019 0.00000 -0.00296 -0.00296 -1.11942 D38 0.60582 0.00013 0.00000 -0.00934 -0.00934 0.59648 D39 -3.07976 -0.00002 0.00000 -0.00291 -0.00291 -3.08268 D40 1.64281 0.00006 0.00000 0.00174 0.00174 1.64456 D41 -2.91809 0.00000 0.00000 -0.00464 -0.00464 -2.92273 D42 -0.32049 -0.00015 0.00000 0.00179 0.00179 -0.31870 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.017057 0.001800 NO RMS Displacement 0.005285 0.001200 NO Predicted change in Energy=-2.919646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101375 1.220070 0.177099 2 6 0 -1.427376 0.000133 -0.411872 3 6 0 -1.101608 -1.220133 0.176543 4 6 0 1.101381 -1.220330 0.176560 5 6 0 1.427376 -0.000134 -0.411872 6 6 0 1.101601 1.219873 0.177081 7 1 0 -1.326348 2.147134 -0.344013 8 1 0 -1.613361 0.000397 -1.487050 9 1 0 1.613361 0.000080 -1.487050 10 1 0 1.112404 1.299888 1.260958 11 1 0 1.326740 2.146886 -0.344051 12 1 0 -1.112150 1.300066 1.260978 13 1 0 -1.326680 -2.146914 -0.345032 14 1 0 -1.112467 -1.300641 1.260382 15 1 0 1.112213 -1.300818 1.260402 16 1 0 1.326288 -2.147162 -0.344994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393345 0.000000 3 C 2.440203 1.393343 0.000000 4 C 3.287505 2.868867 2.202989 0.000000 5 C 2.868861 2.854753 2.868866 1.393343 0.000000 6 C 2.202976 2.868860 3.287516 2.440203 1.393346 7 H 1.087023 2.150448 3.414671 4.183860 3.492616 8 H 2.125822 1.091145 2.125823 3.409926 3.225227 9 H 3.409920 3.225227 3.409914 2.125823 1.091145 10 H 2.466158 3.307296 3.525381 2.743636 2.141875 11 H 2.650722 3.492607 4.183863 3.414670 2.150447 12 H 1.086881 2.141873 2.743632 3.525348 3.307286 13 H 3.414669 2.150446 1.087023 2.650678 3.492557 14 H 2.743649 2.141872 1.086880 2.466221 3.307350 15 H 3.525393 3.307339 2.466225 1.086880 2.141871 16 H 4.183823 3.492565 2.650672 1.087023 2.150446 6 7 8 9 10 6 C 0.000000 7 H 2.650715 0.000000 8 H 3.409907 2.448956 0.000000 9 H 2.125823 3.815530 3.226721 0.000000 10 H 1.086881 3.039946 4.082893 3.080910 0.000000 11 H 1.087023 2.653088 3.815502 2.448954 1.827402 12 H 2.466163 1.827403 3.080910 4.082895 2.224553 13 H 4.183826 4.294048 2.448946 3.815446 4.517607 14 H 3.525427 3.808804 3.080906 4.082940 3.422397 15 H 2.743644 4.517644 4.082941 3.080905 2.600707 16 H 3.414670 5.047520 3.815473 2.448948 3.808803 11 12 13 14 15 11 H 0.000000 12 H 3.039968 0.000000 13 H 5.047510 3.808800 0.000000 14 H 4.517675 2.600707 1.827408 0.000000 15 H 3.808800 3.422337 3.039983 2.224681 0.000000 16 H 4.294048 4.517577 2.652968 3.039960 1.827408 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 -1.101473 1.220112 0.177006 2 6 0 -1.427376 0.000018 -0.411693 3 6 0 -1.101510 -1.220091 0.176994 4 6 0 1.101480 -1.220110 0.177012 5 6 0 1.427376 -0.000019 -0.411693 6 6 0 1.101503 1.220093 0.176988 7 1 0 -1.326521 2.147042 -0.344313 8 1 0 -1.613360 0.000027 -1.486871 9 1 0 1.613361 -0.000030 -1.486871 10 1 0 1.112299 1.300350 1.260848 11 1 0 1.326567 2.147008 -0.344350 12 1 0 -1.112255 1.300349 1.260867 13 1 0 -1.326507 -2.147006 -0.344374 14 1 0 -1.112363 -1.300358 1.260851 15 1 0 1.112318 -1.300356 1.260871 16 1 0 1.326461 -2.147040 -0.344336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423589 3.5748177 2.2834972 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2324032732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543091932 A.U. after 12 cycles Convg = 0.4576D-08 -V/T = 2.0102 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 -0.000088818 -0.000008591 -0.000012801 2 6 -0.000133005 0.000000726 0.000017077 3 6 -0.000087261 0.000008089 -0.000014568 4 6 0.000087210 0.000007732 -0.000014735 5 6 0.000132988 0.000001196 0.000017081 6 6 0.000088896 -0.000008926 -0.000012630 7 1 -0.000026367 -0.000020036 0.000012297 8 1 0.000007333 0.000000058 0.000010254 9 1 -0.000007339 0.000000050 0.000010254 10 1 0.000015176 -0.000002573 -0.000013260 11 1 0.000026315 -0.000020020 0.000012307 12 1 -0.000015229 -0.000002489 -0.000013280 13 1 -0.000029160 0.000020338 0.000013722 14 1 -0.000011758 0.000002096 -0.000012707 15 1 0.000011808 0.000001993 -0.000012727 16 1 0.000029213 0.000020356 0.000013715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133005 RMS 0.000039571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192397 RMS 0.000033874 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03701 0.00248 0.00749 0.00882 0.01299 Eigenvalues --- 0.01497 0.02539 0.02668 0.03223 0.03331 Eigenvalues --- 0.03971 0.04142 0.04421 0.05093 0.05416 Eigenvalues --- 0.05500 0.05565 0.05661 0.05893 0.06183 Eigenvalues --- 0.06845 0.07243 0.08009 0.11010 0.11041 Eigenvalues --- 0.12225 0.13659 0.18694 0.37742 0.37869 Eigenvalues --- 0.38211 0.38335 0.38590 0.38818 0.38838 Eigenvalues --- 0.38879 0.38889 0.38903 0.40912 0.46120 Eigenvalues --- 0.46390 0.54696 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 0.56721 -0.56636 -0.12181 0.12178 0.12117 D6 D18 D33 D38 D5 1 -0.12113 -0.11958 0.11955 0.11924 -0.11922 RFO step: Lambda0=1.361466495D-12 Lambda=-2.19028813D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123409 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16302 0.00019 0.00000 0.00691 0.00691 4.16993 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R6 2.06197 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R7 4.16305 0.00019 0.00000 0.00688 0.00688 4.16992 R8 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R14 2.06197 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80687 0.00003 0.00000 -0.00053 -0.00053 1.80634 A2 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A3 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A4 1.77934 0.00002 0.00000 0.00009 0.00009 1.77943 A5 1.58073 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80687 0.00003 0.00000 -0.00053 -0.00053 1.80634 A11 2.08937 -0.00002 0.00000 0.00022 0.00022 2.08959 A12 2.07563 0.00000 0.00000 0.00025 0.00025 2.07588 A13 1.77928 0.00002 0.00000 0.00015 0.00015 1.77943 A14 1.58077 -0.00001 0.00000 -0.00111 -0.00111 1.57967 A15 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A16 1.80687 0.00003 0.00000 -0.00053 -0.00053 1.80634 A17 1.58078 -0.00001 0.00000 -0.00111 -0.00111 1.57967 A18 1.77928 0.00002 0.00000 0.00015 0.00015 1.77943 A19 2.07562 0.00000 0.00000 0.00026 0.00025 2.07588 A20 2.08937 -0.00002 0.00000 0.00021 0.00021 2.08959 A21 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A22 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A23 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80687 0.00003 0.00000 -0.00053 -0.00053 1.80634 A26 1.58072 -0.00001 0.00000 -0.00105 -0.00105 1.57967 A27 1.77935 0.00002 0.00000 0.00008 0.00008 1.77943 A28 2.07563 -0.00001 0.00000 0.00026 0.00025 2.07588 A29 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08958 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 1.11944 -0.00003 0.00000 0.00089 0.00089 1.12033 D2 -1.64454 -0.00001 0.00000 -0.00079 -0.00079 -1.64533 D3 3.08269 0.00001 0.00000 0.00073 0.00073 3.08341 D4 0.31871 0.00003 0.00000 -0.00095 -0.00095 0.31776 D5 -0.59647 -0.00003 0.00000 0.00238 0.00238 -0.59409 D6 2.92274 -0.00001 0.00000 0.00070 0.00070 2.92344 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.09426 0.00001 0.00000 0.00013 0.00013 -2.09413 D9 2.17970 0.00000 0.00000 0.00007 0.00007 2.17976 D10 -2.17973 0.00000 0.00000 -0.00003 -0.00003 -2.17976 D11 2.00921 0.00000 0.00000 0.00008 0.00008 2.00929 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 2.09422 -0.00001 0.00000 -0.00009 -0.00009 2.09413 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 -2.00925 0.00000 0.00000 -0.00004 -0.00004 -2.00929 D16 -1.11942 0.00003 0.00000 -0.00091 -0.00091 -1.12033 D17 -3.08259 -0.00001 0.00000 -0.00082 -0.00082 -3.08342 D18 0.59654 0.00003 0.00000 -0.00246 -0.00246 0.59409 D19 1.64456 0.00001 0.00000 0.00077 0.00077 1.64533 D20 -0.31862 -0.00003 0.00000 0.00086 0.00086 -0.31776 D21 -2.92267 0.00001 0.00000 -0.00078 -0.00078 -2.92344 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 2.09424 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D24 -2.17970 0.00000 0.00000 -0.00006 -0.00006 -2.17977 D25 2.17967 0.00000 0.00000 0.00010 0.00010 2.17977 D26 -2.00926 0.00000 0.00000 -0.00003 -0.00003 -2.00929 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 -2.09428 0.00001 0.00000 0.00015 0.00015 -2.09413 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 2.00922 0.00000 0.00000 0.00007 0.00007 2.00929 D31 1.11944 -0.00003 0.00000 0.00089 0.00089 1.12033 D32 -1.64454 -0.00001 0.00000 -0.00079 -0.00079 -1.64533 D33 -0.59653 -0.00003 0.00000 0.00244 0.00244 -0.59409 D34 2.92268 -0.00001 0.00000 0.00076 0.00076 2.92344 D35 3.08260 0.00001 0.00000 0.00081 0.00081 3.08342 D36 0.31863 0.00003 0.00000 -0.00087 -0.00087 0.31776 D37 -1.11942 0.00003 0.00000 -0.00091 -0.00091 -1.12033 D38 0.59648 0.00003 0.00000 -0.00239 -0.00239 0.59409 D39 -3.08268 -0.00001 0.00000 -0.00074 -0.00074 -3.08341 D40 1.64456 0.00001 0.00000 0.00077 0.00077 1.64533 D41 -2.92273 0.00001 0.00000 -0.00071 -0.00071 -2.92344 D42 -0.31870 -0.00003 0.00000 0.00094 0.00094 -0.31776 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003731 0.001800 NO RMS Displacement 0.001234 0.001200 NO Predicted change in Energy=-1.095143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103203 1.220108 0.177072 2 6 0 -1.428456 0.000132 -0.411968 3 6 0 -1.103427 -1.220168 0.176522 4 6 0 1.103202 -1.220372 0.176521 5 6 0 1.428456 -0.000131 -0.411968 6 6 0 1.103428 1.219904 0.177073 7 1 0 -1.328257 2.147169 -0.343941 8 1 0 -1.614940 0.000392 -1.487051 9 1 0 1.614940 0.000095 -1.487051 10 1 0 1.113076 1.299740 1.260946 11 1 0 1.328653 2.146924 -0.343939 12 1 0 -1.112837 1.299947 1.260944 13 1 0 -1.328654 -2.146955 -0.344904 14 1 0 -1.113075 -1.300491 1.260359 15 1 0 1.112837 -1.300698 1.260358 16 1 0 1.328258 -2.147199 -0.344906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290010 2.871453 2.206629 0.000000 5 C 2.871454 2.856913 2.871453 1.393233 0.000000 6 C 2.206631 2.871454 3.290009 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186073 3.494995 8 H 2.125767 1.091137 2.125768 3.412629 3.227703 9 H 3.412629 3.227703 3.412629 2.125768 1.091137 10 H 2.468404 3.308626 3.526868 2.743545 2.141908 11 H 2.654122 3.494996 4.186073 3.414731 2.150450 12 H 1.086852 2.141908 2.743545 3.526870 3.308627 13 H 3.414732 2.150451 1.086989 2.654122 3.494997 14 H 2.743543 2.141906 1.086852 2.468402 3.308624 15 H 3.526868 3.308625 2.468402 1.086852 2.141906 16 H 4.186074 3.494997 2.654122 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654122 0.000000 8 H 3.412630 2.448987 0.000000 9 H 2.125767 3.818250 3.229881 0.000000 10 H 1.086852 3.042023 4.084344 3.080978 0.000000 11 H 1.086989 2.656910 3.818252 2.448987 1.827525 12 H 2.468403 1.827525 3.080978 4.084344 2.225913 13 H 4.186074 4.294123 2.448991 3.818255 4.518905 14 H 3.526866 3.808732 3.080978 4.084343 3.423003 15 H 2.743543 4.518904 4.084343 3.080978 2.600438 16 H 3.414732 5.049620 3.818253 2.448990 3.808734 11 12 13 14 15 11 H 0.000000 12 H 3.042022 0.000000 13 H 5.049621 3.808734 0.000000 14 H 4.518902 2.600438 1.827524 0.000000 15 H 3.808732 3.423007 3.042021 2.225912 0.000000 16 H 4.294123 4.518907 2.656912 3.042022 1.827524 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 1.103316 -1.220138 0.177007 2 6 0 1.428456 0.000001 -0.411757 3 6 0 1.103314 1.220139 0.177008 4 6 0 -1.103315 1.220138 0.177006 5 6 0 -1.428456 -0.000001 -0.411757 6 6 0 -1.103314 -1.220139 0.177008 7 1 0 1.328456 -2.147060 -0.344215 8 1 0 1.614940 0.000001 -1.486841 9 1 0 -1.614940 -0.000002 -1.486841 10 1 0 -1.112955 -1.300220 1.260863 11 1 0 -1.328454 -2.147062 -0.344213 12 1 0 1.112958 -1.300220 1.260861 13 1 0 1.328455 2.147063 -0.344210 14 1 0 1.112954 1.300218 1.260862 15 1 0 -1.112957 1.300218 1.260861 16 1 0 -1.328457 2.147061 -0.344212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421873 3.5671281 2.2803299 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1459422232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 12 cycles Convg = 0.4605D-08 -V/T = 2.0102 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 -0.000004481 0.000001002 0.000002150 2 6 -0.000007144 0.000000331 -0.000007832 3 6 -0.000004429 -0.000001218 0.000002709 4 6 0.000004402 -0.000001238 0.000002707 5 6 0.000007143 0.000000362 -0.000007832 6 6 0.000004508 0.000000979 0.000002152 7 1 0.000000145 -0.000006062 0.000003006 8 1 0.000001495 -0.000000058 0.000008461 9 1 -0.000001494 -0.000000055 0.000008461 10 1 0.000001404 -0.000000621 -0.000005629 11 1 -0.000000161 -0.000006064 0.000002996 12 1 -0.000001398 -0.000000628 -0.000005625 13 1 0.000000220 0.000006076 0.000002793 14 1 -0.000001400 0.000000556 -0.000005662 15 1 0.000001395 0.000000562 -0.000005659 16 1 -0.000000204 0.000006074 0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008461 RMS 0.000004079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008592 RMS 0.000002993 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03701 0.00248 0.00749 0.00887 0.01299 Eigenvalues --- 0.01497 0.02539 0.02668 0.03223 0.03331 Eigenvalues --- 0.03971 0.04142 0.04421 0.05093 0.05416 Eigenvalues --- 0.05504 0.05565 0.05661 0.05893 0.06183 Eigenvalues --- 0.06872 0.07243 0.08026 0.11010 0.11041 Eigenvalues --- 0.12225 0.13659 0.18699 0.37741 0.37860 Eigenvalues --- 0.38211 0.38335 0.38590 0.38818 0.38821 Eigenvalues --- 0.38879 0.38889 0.38895 0.40912 0.46119 Eigenvalues --- 0.46390 0.54675 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 -0.56709 0.56645 0.12185 -0.12181 -0.12121 D6 D18 D33 D38 D5 1 0.12118 0.11961 -0.11958 -0.11932 0.11929 RFO step: Lambda0=3.359187928D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00030 0.00030 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16992 0.00001 0.00000 0.00030 0.00030 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77943 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77943 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59409 0.00000 0.00000 -0.00010 -0.00010 0.59399 D19 1.64533 0.00000 0.00000 0.00003 0.00003 1.64535 D20 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D21 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17977 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59409 0.00000 0.00000 -0.00010 -0.00010 0.59399 D39 -3.08341 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.709062D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4957 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7243 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5083 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1458 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4957 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9539 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5083 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4259 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4957 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5083 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9539 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4259 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1458 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1458 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4957 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5083 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7243 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.19 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6665 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0387 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5009 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9848 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1901 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6668 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0386 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2065 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.501 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9848 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8913 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8915 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1238 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9846 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.19 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2703 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0387 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.501 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2064 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1901 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0387 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6666 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2703 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.501 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103203 1.220108 0.177072 2 6 0 -1.428456 0.000132 -0.411968 3 6 0 -1.103427 -1.220168 0.176522 4 6 0 1.103202 -1.220372 0.176521 5 6 0 1.428456 -0.000131 -0.411968 6 6 0 1.103428 1.219904 0.177073 7 1 0 -1.328257 2.147169 -0.343941 8 1 0 -1.614940 0.000392 -1.487051 9 1 0 1.614940 0.000095 -1.487051 10 1 0 1.113076 1.299740 1.260946 11 1 0 1.328653 2.146924 -0.343939 12 1 0 -1.112837 1.299947 1.260944 13 1 0 -1.328654 -2.146955 -0.344904 14 1 0 -1.113075 -1.300491 1.260359 15 1 0 1.112837 -1.300698 1.260358 16 1 0 1.328258 -2.147199 -0.344906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290010 2.871453 2.206629 0.000000 5 C 2.871454 2.856913 2.871453 1.393233 0.000000 6 C 2.206631 2.871454 3.290009 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186073 3.494995 8 H 2.125767 1.091137 2.125768 3.412629 3.227703 9 H 3.412629 3.227703 3.412629 2.125768 1.091137 10 H 2.468404 3.308626 3.526868 2.743545 2.141908 11 H 2.654122 3.494996 4.186073 3.414731 2.150450 12 H 1.086852 2.141908 2.743545 3.526870 3.308627 13 H 3.414732 2.150451 1.086989 2.654122 3.494997 14 H 2.743543 2.141906 1.086852 2.468402 3.308624 15 H 3.526868 3.308625 2.468402 1.086852 2.141906 16 H 4.186074 3.494997 2.654122 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654122 0.000000 8 H 3.412630 2.448987 0.000000 9 H 2.125767 3.818250 3.229881 0.000000 10 H 1.086852 3.042023 4.084344 3.080978 0.000000 11 H 1.086989 2.656910 3.818252 2.448987 1.827525 12 H 2.468403 1.827525 3.080978 4.084344 2.225913 13 H 4.186074 4.294123 2.448991 3.818255 4.518905 14 H 3.526866 3.808732 3.080978 4.084343 3.423003 15 H 2.743543 4.518904 4.084343 3.080978 2.600438 16 H 3.414732 5.049620 3.818253 2.448990 3.808734 11 12 13 14 15 11 H 0.000000 12 H 3.042022 0.000000 13 H 5.049621 3.808734 0.000000 14 H 4.518902 2.600438 1.827524 0.000000 15 H 3.808732 3.423007 3.042021 2.225912 0.000000 16 H 4.294123 4.518907 2.656912 3.042022 1.827524 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 1.103316 -1.220138 0.177007 2 6 0 1.428456 0.000001 -0.411757 3 6 0 1.103314 1.220139 0.177008 4 6 0 -1.103315 1.220138 0.177006 5 6 0 -1.428456 -0.000001 -0.411757 6 6 0 -1.103314 -1.220139 0.177008 7 1 0 1.328456 -2.147060 -0.344215 8 1 0 1.614940 0.000001 -1.486841 9 1 0 -1.614940 -0.000002 -1.486841 10 1 0 -1.112955 -1.300220 1.260863 11 1 0 -1.328454 -2.147062 -0.344213 12 1 0 1.112958 -1.300220 1.260861 13 1 0 1.328455 2.147063 -0.344210 14 1 0 1.112954 1.300218 1.260862 15 1 0 -1.112957 1.300218 1.260861 16 1 0 -1.328457 2.147061 -0.344212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421873 3.5671281 2.2803299 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53250 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06409 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11765 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021191 -0.023315 0.107709 2 C 0.566544 4.723795 0.566544 -0.023315 -0.041570 -0.023315 3 C -0.042818 0.566544 5.092617 0.107709 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107709 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041570 -0.023315 0.566544 4.723795 0.566544 6 C 0.107709 -0.023315 -0.021191 -0.042818 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020187 3 C -0.338319 4 C -0.338319 5 C -0.020187 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096872 3 C -0.048436 4 C -0.048436 5 C 0.096872 6 C -0.048436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1341 YYYY= -319.1246 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4765 XXZZ= -79.0151 YYZZ= -70.2661 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251459422232D+02 E-N=-9.924392756428D+02 KE= 2.321693675391D+02 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\12-Dec-2011\ 0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom=conn ectivity\\2nd optimisation\\0,1\C,-1.1032030168,1.2201077823,0.1770717 563\C,-1.4284562678,0.0001318253,-0.4119675584\C,-1.103426659,-1.22016 84888,0.1765224209\C,1.1032022015,-1.2203719898,0.1765213224\C,1.42845 63276,-0.0001309707,-0.4119675516\C,1.1034275468,1.2199042898,0.177072 8586\H,-1.3282568626,2.1471685267,-0.3439413137\H,-1.6149402663,0.0003 91604,-1.4870506984\H,1.6149403507,0.0000954664,-1.4870506953\H,1.1130 759019,1.2997404027,1.2609455068\H,1.3286527936,2.1469241781,-0.343938 8372\H,-1.1128374943,1.2999470707,1.2609442826\H,-1.3286539253,-2.1469 5457,-0.3449039711\H,-1.1130750527,-1.3004909373,1.2603592555\H,1.1128 366257,-1.3006976311,1.2603580337\H,1.328258107,-2.1471989185,-0.34490 64611\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.5430931\RMSD=4.605e- 09\RMSF=4.079e-06\Dipole=0.,-0.0000052,0.0241251\Quadrupole=-3.4171577 ,1.7245437,1.692614,0.0004742,0.,0.0000065\PG=C01 [X(C6H10)]\\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 8 minutes 45.3 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 12:51:50 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=4,11=1,30=1/3; 99//99; ---------------- 2nd optimisation ---------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-1.1032030168,1.2201077823,0.1770717563 C,0,-1.4284562678,0.0001318253,-0.4119675584 C,0,-1.103426659,-1.2201684888,0.1765224209 C,0,1.1032022015,-1.2203719898,0.1765213224 C,0,1.4284563276,-0.0001309707,-0.4119675516 C,0,1.1034275468,1.2199042898,0.1770728586 H,0,-1.3282568626,2.1471685267,-0.3439413137 H,0,-1.6149402663,0.000391604,-1.4870506984 H,0,1.6149403507,0.0000954664,-1.4870506953 H,0,1.1130759019,1.2997404027,1.2609455068 H,0,1.3286527936,2.1469241781,-0.3439388372 H,0,-1.1128374943,1.2999470707,1.2609442826 H,0,-1.3286539253,-2.14695457,-0.3449039711 H,0,-1.1130750527,-1.3004909373,1.2603592555 H,0,1.1128366257,-1.3006976311,1.2603580337 H,0,1.328258107,-2.1471989185,-0.3449064611 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4957 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7243 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5083 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2702 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1458 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1458 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4957 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7244 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9391 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9539 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5083 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4259 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4957 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5083 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9539 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9391 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4259 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2702 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1458 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1458 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4957 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5083 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9538 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9392 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7243 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.19 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2704 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6665 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2061 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0387 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5009 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9848 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8913 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.124 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9849 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0001 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1239 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1901 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6668 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0386 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2703 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2065 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.501 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9848 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8913 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8915 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1238 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9846 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0001 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.124 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.19 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2703 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0387 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.501 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6668 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2064 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1901 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0387 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6666 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2703 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.501 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2062 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 -1.103203 1.220108 0.177072 2 6 0 -1.428456 0.000132 -0.411968 3 6 0 -1.103427 -1.220168 0.176522 4 6 0 1.103202 -1.220372 0.176521 5 6 0 1.428456 -0.000131 -0.411968 6 6 0 1.103428 1.219904 0.177073 7 1 0 -1.328257 2.147169 -0.343941 8 1 0 -1.614940 0.000392 -1.487051 9 1 0 1.614940 0.000095 -1.487051 10 1 0 1.113076 1.299740 1.260946 11 1 0 1.328653 2.146924 -0.343939 12 1 0 -1.112837 1.299947 1.260944 13 1 0 -1.328654 -2.146955 -0.344904 14 1 0 -1.113075 -1.300491 1.260359 15 1 0 1.112837 -1.300698 1.260358 16 1 0 1.328258 -2.147199 -0.344906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290010 2.871453 2.206629 0.000000 5 C 2.871454 2.856913 2.871453 1.393233 0.000000 6 C 2.206631 2.871454 3.290009 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186073 3.494995 8 H 2.125767 1.091137 2.125768 3.412629 3.227703 9 H 3.412629 3.227703 3.412629 2.125768 1.091137 10 H 2.468404 3.308626 3.526868 2.743545 2.141908 11 H 2.654122 3.494996 4.186073 3.414731 2.150450 12 H 1.086852 2.141908 2.743545 3.526870 3.308627 13 H 3.414732 2.150451 1.086989 2.654122 3.494997 14 H 2.743543 2.141906 1.086852 2.468402 3.308624 15 H 3.526868 3.308625 2.468402 1.086852 2.141906 16 H 4.186074 3.494997 2.654122 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654122 0.000000 8 H 3.412630 2.448987 0.000000 9 H 2.125767 3.818250 3.229881 0.000000 10 H 1.086852 3.042023 4.084344 3.080978 0.000000 11 H 1.086989 2.656910 3.818252 2.448987 1.827525 12 H 2.468403 1.827525 3.080978 4.084344 2.225913 13 H 4.186074 4.294123 2.448991 3.818255 4.518905 14 H 3.526866 3.808732 3.080978 4.084343 3.423003 15 H 2.743543 4.518904 4.084343 3.080978 2.600438 16 H 3.414732 5.049620 3.818253 2.448990 3.808734 11 12 13 14 15 11 H 0.000000 12 H 3.042022 0.000000 13 H 5.049621 3.808734 0.000000 14 H 4.518902 2.600438 1.827524 0.000000 15 H 3.808732 3.423007 3.042021 2.225912 0.000000 16 H 4.294123 4.518907 2.656912 3.042022 1.827524 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 1.103316 -1.220138 0.177007 2 6 0 1.428456 0.000001 -0.411757 3 6 0 1.103314 1.220139 0.177008 4 6 0 -1.103315 1.220138 0.177006 5 6 0 -1.428456 -0.000001 -0.411757 6 6 0 -1.103314 -1.220139 0.177008 7 1 0 1.328456 -2.147060 -0.344215 8 1 0 1.614940 0.000001 -1.486841 9 1 0 -1.614940 -0.000002 -1.486841 10 1 0 -1.112955 -1.300220 1.260863 11 1 0 -1.328454 -2.147062 -0.344213 12 1 0 1.112958 -1.300220 1.260861 13 1 0 1.328455 2.147063 -0.344210 14 1 0 1.112954 1.300218 1.260862 15 1 0 -1.112957 1.300218 1.260861 16 1 0 -1.328457 2.147061 -0.344212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421873 3.5671281 2.2803299 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1459422232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles Convg = 0.1135D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53250 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06409 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11765 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021191 -0.023315 0.107709 2 C 0.566544 4.723795 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107709 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107709 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723795 0.566544 6 C 0.107709 -0.023315 -0.021191 -0.042818 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096873 3 C -0.048436 4 C -0.048436 5 C 0.096873 6 C -0.048436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081457 2 C -0.122099 3 C 0.081458 4 C 0.081457 5 C -0.122099 6 C 0.081457 7 H -0.008569 8 H 0.004152 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.013915 13 H -0.008569 14 H -0.013915 15 H -0.013915 16 H -0.008569 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058974 2 C -0.117947 3 C 0.058974 4 C 0.058974 5 C -0.117947 6 C 0.058974 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.5375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1341 YYYY= -319.1246 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4765 XXZZ= -79.0151 YYZZ= -70.2661 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251459422232D+02 E-N=-9.924392753492D+02 KE= 2.321693674490D+02 Exact polarizability: 72.802 0.000 80.965 0.000 0.000 55.245 Approx polarizability: 124.886 0.000 140.154 0.000 0.000 81.667 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 --- -530.3640 -8.3963 -0.0006 -0.0006 0.0008 15.4606 Low frequencies --- 17.6121 135.6115 261.7013 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -530.3640 135.5556 261.7013 Red. masses -- 9.1577 2.2437 6.7702 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.3052 384.8884 401.5910 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2896 1.9966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 14 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05 15 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 0.08 -0.37 0.05 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28 7 8 9 A A A Frequencies -- 403.9640 437.1309 747.4740 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.12 -0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 15 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.4267 783.1785 831.6893 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6903 1.6998 23.3341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 864.9028 960.6730 981.9024 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.27 0.00 -0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 16 17 18 A A A Frequencies -- 989.4020 1013.0488 1020.1705 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4147 1040.7516 1080.0379 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6366 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.43 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.43 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 13 1 0.11 -0.25 -0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 16 1 -0.11 -0.25 -0.21 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1081.2997 1284.8466 1286.6865 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2342 0.8670 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1293.9513 1305.2597 1447.7169 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1361 1542.4923 1556.7190 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.19 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.19 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2143 1639.2734 3134.9656 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5655 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1707 3147.7934 3151.7684 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3444 0.0000 10.7346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2663 3162.8965 3226.1185 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5548 5.2529 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2131 3237.4331 3241.2079 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2066 14.5819 48.4619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27310 505.93675 791.43863 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56713 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32271 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.74 1423.53 1457.55 1467.80 1492.61 1497.41 1553.93 1555.75 1848.61 1851.25 1861.70 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.23 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611733D-51 -51.213438 -117.923300 Total V=0 0.336887D+14 13.527484 31.148183 Vib (Bot) 0.144961D-63 -63.838748 -146.994149 Vib (Bot) 1 0.150179D+01 0.176608 0.406656 Vib (Bot) 2 0.741566D+00 -0.129850 -0.298991 Vib (Bot) 3 0.547491D+00 -0.261623 -0.602409 Vib (Bot) 4 0.468149D+00 -0.329616 -0.758968 Vib (Bot) 5 0.443308D+00 -0.353294 -0.813490 Vib (Bot) 6 0.439935D+00 -0.356612 -0.821129 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925409 Vib (V=0) 0.798315D+01 0.902174 2.077333 Vib (V=0) 1 0.208283D+01 0.318655 0.733730 Vib (V=0) 2 0.139438D+01 0.144382 0.332452 Vib (V=0) 3 0.124145D+01 0.093929 0.216279 Vib (V=0) 4 0.118496D+01 0.073702 0.169705 Vib (V=0) 5 0.116822D+01 0.067526 0.155484 Vib (V=0) 6 0.116599D+01 0.066695 0.153570 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159512 11.880216 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004486 0.000000986 0.000002143 2 6 -0.000007144 0.000000331 -0.000007846 3 6 -0.000004435 -0.000001201 0.000002702 4 6 0.000004408 -0.000001220 0.000002699 5 6 0.000007142 0.000000364 -0.000007846 6 6 0.000004514 0.000000961 0.000002144 7 1 0.000000144 -0.000006058 0.000003006 8 1 0.000001497 -0.000000058 0.000008477 9 1 -0.000001496 -0.000000055 0.000008477 10 1 0.000001402 -0.000000619 -0.000005622 11 1 -0.000000161 -0.000006060 0.000002996 12 1 -0.000001397 -0.000000625 -0.000005618 13 1 0.000000219 0.000006072 0.000002792 14 1 -0.000001399 0.000000553 -0.000005655 15 1 0.000001394 0.000000559 -0.000005652 16 1 -0.000000203 0.000006070 0.000002803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008477 RMS 0.000004080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008608 RMS 0.000002994 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. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02990 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35539 0.35675 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D41 D34 1 -0.57599 0.57599 0.11797 -0.11797 -0.11797 D21 D5 D38 D33 D18 1 0.11797 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 67.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00030 0.00030 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16992 0.00001 0.00000 0.00030 0.00030 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59409 0.00000 0.00000 -0.00010 -0.00010 0.59399 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D21 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17977 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59409 0.00000 0.00000 -0.00010 -0.00010 0.59399 D39 -3.08341 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.769644D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4957 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7243 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5083 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1458 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4957 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9539 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5083 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4259 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4957 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5083 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9539 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9391 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4259 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1458 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1458 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4957 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5083 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7243 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.19 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6665 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0387 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5009 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9848 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1901 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6668 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0386 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2065 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.501 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9848 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8913 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8915 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1238 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9846 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.19 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2703 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0387 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.501 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2064 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1901 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0387 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6666 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2703 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.501 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\12-Dec-2011 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\2nd optimisation\\0,1\C,-1.1032030168,1.2201077823,0.1770717563\C, -1.4284562678,0.0001318253,-0.4119675584\C,-1.103426659,-1.2201684888, 0.1765224209\C,1.1032022015,-1.2203719898,0.1765213224\C,1.4284563276, -0.0001309707,-0.4119675516\C,1.1034275468,1.2199042898,0.1770728586\H ,-1.3282568626,2.1471685267,-0.3439413137\H,-1.6149402663,0.000391604, -1.4870506984\H,1.6149403507,0.0000954664,-1.4870506953\H,1.1130759019 ,1.2997404027,1.2609455068\H,1.3286527936,2.1469241781,-0.3439388372\H ,-1.1128374943,1.2999470707,1.2609442826\H,-1.3286539253,-2.14695457,- 0.3449039711\H,-1.1130750527,-1.3004909373,1.2603592555\H,1.1128366257 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THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 5 minutes 26.3 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 12:53:12 2011.