Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Gau-783.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 807. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 22-Oct-2013 ****************************************** %chk=OJA_Boat_TS_ReOpt_freq.chk -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Boat TS Re-opt&freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06989 -1.20647 0.17838 C -1.38975 -0.00014 -0.41402 C -1.07007 1.20625 0.17836 C 1.06976 1.20654 0.17836 C 1.38981 0.00015 -0.41382 C 1.07016 -1.20632 0.17836 H -1.09606 -1.28092 1.24974 H -1.27586 -2.12407 -0.34018 H 1.0963 -1.28113 1.24968 H 1.27623 -2.12368 -0.34059 H 1.09588 1.28133 1.24968 H 1.27586 2.12399 -0.34044 H -1.27634 2.12379 -0.34021 H -1.09641 1.28065 1.24971 H 1.56726 0.00015 -1.47548 H -1.56695 -0.00016 -1.47571 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H9 and H7 Dist= 4.14D+00. Add virtual bond connecting atoms H11 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 estimate D2E/DX2 ! ! R2 R(1,6) 2.14 estimate D2E/DX2 ! ! R3 R(1,7) 1.0743 estimate D2E/DX2 ! ! R4 R(1,8) 1.0739 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 estimate D2E/DX2 ! ! R6 R(2,16) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.1398 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 estimate D2E/DX2 ! ! R9 R(3,14) 1.0743 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 estimate D2E/DX2 ! ! R11 R(4,11) 1.0742 estimate D2E/DX2 ! ! R12 R(4,12) 1.0739 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 estimate D2E/DX2 ! ! R14 R(5,15) 1.0764 estimate D2E/DX2 ! ! R15 R(6,9) 1.0742 estimate D2E/DX2 ! ! R16 R(6,10) 1.0739 estimate D2E/DX2 ! ! R17 R(7,9) 2.1924 estimate D2E/DX2 ! ! R18 R(11,14) 2.1923 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3839 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.8513 estimate D2E/DX2 ! ! A3 A(2,1,8) 119.6458 estimate D2E/DX2 ! ! A4 A(6,1,7) 91.3969 estimate D2E/DX2 ! ! A5 A(6,1,8) 101.0606 estimate D2E/DX2 ! ! A6 A(7,1,8) 114.6875 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6743 estimate D2E/DX2 ! ! A8 A(1,2,16) 117.4563 estimate D2E/DX2 ! ! A9 A(3,2,16) 117.4551 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3867 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6429 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8455 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0664 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.4042 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6882 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3883 estimate D2E/DX2 ! ! A17 A(3,4,11) 91.3935 estimate D2E/DX2 ! ! A18 A(3,4,12) 101.0709 estimate D2E/DX2 ! ! A19 A(5,4,11) 118.8588 estimate D2E/DX2 ! ! A20 A(5,4,12) 119.6357 estimate D2E/DX2 ! ! A21 A(11,4,12) 114.6845 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.688 estimate D2E/DX2 ! ! A23 A(4,5,15) 117.4507 estimate D2E/DX2 ! ! A24 A(6,5,15) 117.448 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3825 estimate D2E/DX2 ! ! A26 A(1,6,9) 91.3936 estimate D2E/DX2 ! ! A27 A(1,6,10) 101.0597 estimate D2E/DX2 ! ! A28 A(5,6,9) 118.8611 estimate D2E/DX2 ! ! A29 A(5,6,10) 119.6347 estimate D2E/DX2 ! ! A30 A(9,6,10) 114.6925 estimate D2E/DX2 ! ! A31 A(1,7,9) 88.6028 estimate D2E/DX2 ! ! A32 A(6,9,7) 88.6067 estimate D2E/DX2 ! ! A33 A(4,11,14) 88.6064 estimate D2E/DX2 ! ! A34 A(3,14,11) 88.5959 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.7627 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 93.845 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 34.4264 estimate D2E/DX2 ! ! D4 D(7,1,2,16) -166.9658 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -176.0057 estimate D2E/DX2 ! ! D6 D(8,1,2,16) -17.398 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0105 estimate D2E/DX2 ! ! D8 D(2,1,6,9) 120.1491 estimate D2E/DX2 ! ! D9 D(2,1,6,10) -124.3494 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1191 estimate D2E/DX2 ! ! D11 D(7,1,6,9) 0.0195 estimate D2E/DX2 ! ! D12 D(7,1,6,10) 115.5209 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 124.3837 estimate D2E/DX2 ! ! D14 D(8,1,6,9) -115.4777 estimate D2E/DX2 ! ! D15 D(8,1,6,10) 0.0237 estimate D2E/DX2 ! ! D16 D(2,1,7,9) -106.138 estimate D2E/DX2 ! ! D17 D(6,1,7,9) -0.0095 estimate D2E/DX2 ! ! D18 D(8,1,7,9) 102.8416 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 64.7635 estimate D2E/DX2 ! ! D20 D(1,2,3,13) 176.0143 estimate D2E/DX2 ! ! D21 D(1,2,3,14) -34.434 estimate D2E/DX2 ! ! D22 D(16,2,3,4) -93.8444 estimate D2E/DX2 ! ! D23 D(16,2,3,13) 17.4063 estimate D2E/DX2 ! ! D24 D(16,2,3,14) 166.958 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0093 estimate D2E/DX2 ! ! D26 D(2,3,4,11) -120.1465 estimate D2E/DX2 ! ! D27 D(2,3,4,12) 124.3589 estimate D2E/DX2 ! ! D28 D(13,3,4,5) -124.3827 estimate D2E/DX2 ! ! D29 D(13,3,4,11) 115.48 estimate D2E/DX2 ! ! D30 D(13,3,4,12) -0.0146 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 120.1169 estimate D2E/DX2 ! ! D32 D(14,3,4,11) -0.0204 estimate D2E/DX2 ! ! D33 D(14,3,4,12) -115.5149 estimate D2E/DX2 ! ! D34 D(2,3,14,11) 106.1447 estimate D2E/DX2 ! ! D35 D(4,3,14,11) 0.01 estimate D2E/DX2 ! ! D36 D(13,3,14,11) -102.8512 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -64.7481 estimate D2E/DX2 ! ! D38 D(3,4,5,15) 93.8605 estimate D2E/DX2 ! ! D39 D(11,4,5,6) 34.4421 estimate D2E/DX2 ! ! D40 D(11,4,5,15) -166.9493 estimate D2E/DX2 ! ! D41 D(12,4,5,6) -176.0022 estimate D2E/DX2 ! ! D42 D(12,4,5,15) -17.3936 estimate D2E/DX2 ! ! D43 D(3,4,11,14) 0.01 estimate D2E/DX2 ! ! D44 D(5,4,11,14) -106.123 estimate D2E/DX2 ! ! D45 D(12,4,11,14) 102.8705 estimate D2E/DX2 ! ! D46 D(4,5,6,1) 64.7445 estimate D2E/DX2 ! ! D47 D(4,5,6,9) -34.443 estimate D2E/DX2 ! ! D48 D(4,5,6,10) 175.98 estimate D2E/DX2 ! ! D49 D(15,5,6,1) -93.8646 estimate D2E/DX2 ! ! D50 D(15,5,6,9) 166.9479 estimate D2E/DX2 ! ! D51 D(15,5,6,10) 17.3709 estimate D2E/DX2 ! ! D52 D(1,6,9,7) -0.0095 estimate D2E/DX2 ! ! D53 D(5,6,9,7) 106.1171 estimate D2E/DX2 ! ! D54 D(10,6,9,7) -102.8587 estimate D2E/DX2 ! ! D55 D(1,7,9,6) 0.019 estimate D2E/DX2 ! ! D56 D(4,11,14,3) -0.0199 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069887 -1.206468 0.178383 2 6 0 -1.389752 -0.000144 -0.414016 3 6 0 -1.070073 1.206251 0.178361 4 6 0 1.069761 1.206543 0.178360 5 6 0 1.389807 0.000148 -0.413818 6 6 0 1.070158 -1.206320 0.178362 7 1 0 -1.096060 -1.280922 1.249735 8 1 0 -1.275860 -2.124072 -0.340181 9 1 0 1.096299 -1.281134 1.249677 10 1 0 1.276230 -2.123684 -0.340588 11 1 0 1.095876 1.281334 1.249683 12 1 0 1.275857 2.123993 -0.340435 13 1 0 -1.276336 2.123785 -0.340205 14 1 0 -1.096407 1.280654 1.249708 15 1 0 1.567264 0.000145 -1.475479 16 1 0 -1.566951 -0.000158 -1.475714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381473 0.000000 3 C 2.412719 1.381483 0.000000 4 C 3.225014 2.802893 2.139834 0.000000 5 C 2.802984 2.779559 2.802922 1.381482 0.000000 6 C 2.140045 2.803021 3.225072 2.412863 1.381455 7 H 1.074255 2.120074 2.708237 3.467868 3.253934 8 H 1.073932 2.128261 3.376727 4.106558 3.409327 9 H 2.417769 3.254114 3.468136 2.708683 2.120152 10 H 2.571941 3.409146 4.106448 3.376736 2.128127 11 H 3.468050 3.253986 2.417582 1.074248 2.120158 12 H 4.106538 3.409229 2.571923 1.073936 2.128165 13 H 3.376705 2.128235 1.073929 2.571850 3.409336 14 H 2.708176 2.120017 1.074250 2.417760 3.253963 15 H 3.338524 3.141759 3.338476 2.106677 1.076390 16 H 2.106726 1.076384 2.106721 3.338314 3.141662 6 7 8 9 10 6 C 0.000000 7 H 2.417831 0.000000 8 H 2.571956 1.808608 0.000000 9 H 1.074242 2.192359 2.977471 0.000000 10 H 1.073933 2.977773 2.552090 1.808648 0.000000 11 H 2.708655 3.371904 4.444051 2.562468 3.762398 12 H 3.376751 4.443881 4.955534 3.762391 4.247677 13 H 4.106646 3.761973 4.247857 4.444164 4.955460 14 H 3.467971 2.561576 3.761929 3.372049 4.443868 15 H 2.106623 4.020102 3.726198 3.047943 2.425557 16 H 3.338433 3.047978 2.425939 4.020144 3.725795 11 12 13 14 15 11 H 0.000000 12 H 1.808575 0.000000 13 H 2.977391 2.552193 0.000000 14 H 2.192283 2.977820 1.808609 0.000000 15 H 3.047976 2.425690 3.726225 4.020136 0.000000 16 H 4.020032 3.725914 2.425896 3.047920 3.134215 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 -1.069887 -1.206468 0.178383 2 6 0 -1.389752 -0.000144 -0.414016 3 6 0 -1.070073 1.206251 0.178361 4 6 0 1.069761 1.206543 0.178360 5 6 0 1.389807 0.000148 -0.413818 6 6 0 1.070158 -1.206320 0.178362 7 1 0 -1.096060 -1.280922 1.249735 8 1 0 -1.275859 -2.124072 -0.340181 9 1 0 1.096299 -1.281134 1.249677 10 1 0 1.276231 -2.123684 -0.340588 11 1 0 1.095876 1.281334 1.249683 12 1 0 1.275857 2.123993 -0.340435 13 1 0 -1.276336 2.123785 -0.340205 14 1 0 -1.096407 1.280654 1.249708 15 1 0 1.567264 0.000145 -1.475479 16 1 0 -1.566951 -0.000158 -1.475714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348332 3.7588292 2.3802154 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312419953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 9323 IAlg= 4 N= 110 NDim= 110 NE2= 2270253 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472668 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0087 ********************************************************************** 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 -10.17905 -10.17904 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75959 -0.69098 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48257 -0.45114 -0.43955 Alpha occ. eigenvalues -- -0.39942 -0.38163 -0.37377 -0.35302 -0.34427 Alpha occ. eigenvalues -- -0.33461 -0.23464 -0.20691 Alpha virt. eigenvalues -- 0.00095 0.02221 0.09751 0.11804 0.13195 Alpha virt. eigenvalues -- 0.14515 0.14697 0.17899 0.18952 0.19804 Alpha virt. eigenvalues -- 0.20297 0.23939 0.24200 0.26938 0.33063 Alpha virt. eigenvalues -- 0.36952 0.41460 0.48178 0.50550 0.54230 Alpha virt. eigenvalues -- 0.55707 0.55982 0.57931 0.61234 0.62067 Alpha virt. eigenvalues -- 0.64043 0.64994 0.67848 0.72209 0.74157 Alpha virt. eigenvalues -- 0.78735 0.80564 0.84659 0.86290 0.88310 Alpha virt. eigenvalues -- 0.88544 0.89228 0.90477 0.91758 0.93640 Alpha virt. eigenvalues -- 0.95241 0.96985 0.99362 1.02547 1.13156 Alpha virt. eigenvalues -- 1.15348 1.22140 1.24560 1.29278 1.42462 Alpha virt. eigenvalues -- 1.52176 1.55526 1.56350 1.63383 1.66393 Alpha virt. eigenvalues -- 1.73482 1.77616 1.82354 1.86827 1.91867 Alpha virt. eigenvalues -- 1.97182 2.03275 2.05892 2.07539 2.10067 Alpha virt. eigenvalues -- 2.10200 2.17884 2.19776 2.27047 2.27202 Alpha virt. eigenvalues -- 2.32439 2.33684 2.38859 2.52120 2.53125 Alpha virt. eigenvalues -- 2.59517 2.61006 2.77416 2.82972 2.87283 Alpha virt. eigenvalues -- 2.92557 4.14226 4.27744 4.31844 4.40360 Alpha virt. eigenvalues -- 4.43179 4.54725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096537 0.575914 -0.041920 -0.025135 -0.029074 0.108794 2 C 0.575914 4.718036 0.575849 -0.029080 -0.050082 -0.029069 3 C -0.041920 0.575849 5.096533 0.108889 -0.029079 -0.025135 4 C -0.025135 -0.029080 0.108889 5.096524 0.575863 -0.041935 5 C -0.029074 -0.050082 -0.029079 0.575863 4.718027 0.575928 6 C 0.108794 -0.029069 -0.025135 -0.041935 0.575928 5.096515 7 H 0.372690 -0.035281 -0.009742 0.001410 -0.001678 -0.014685 8 H 0.366581 -0.025943 0.005720 0.000257 0.000407 -0.008863 9 H -0.014687 -0.001677 0.001408 -0.009734 -0.035276 0.372695 10 H -0.008860 0.000407 0.000257 0.005721 -0.025945 0.366580 11 H 0.001409 -0.001677 -0.014698 0.372690 -0.035276 -0.009732 12 H 0.000257 0.000408 -0.008868 0.366579 -0.025943 0.005721 13 H 0.005720 -0.025945 0.366582 -0.008871 0.000407 0.000257 14 H -0.009743 -0.035283 0.372690 -0.014694 -0.001678 0.001410 15 H 0.000435 -0.001401 0.000435 -0.056215 0.380609 -0.056215 16 H -0.056210 0.380610 -0.056217 0.000435 -0.001403 0.000435 7 8 9 10 11 12 1 C 0.372690 0.366581 -0.014687 -0.008860 0.001409 0.000257 2 C -0.035281 -0.025943 -0.001677 0.000407 -0.001677 0.000408 3 C -0.009742 0.005720 0.001408 0.000257 -0.014698 -0.008868 4 C 0.001410 0.000257 -0.009734 0.005721 0.372690 0.366579 5 C -0.001678 0.000407 -0.035276 -0.025945 -0.035276 -0.025943 6 C -0.014685 -0.008863 0.372695 0.366580 -0.009732 0.005721 7 H 0.574886 -0.042043 -0.005136 0.001114 -0.000226 -0.000011 8 H -0.042043 0.567298 0.001114 -0.002166 -0.000011 -0.000002 9 H -0.005136 0.001114 0.574864 -0.042041 0.005322 -0.000054 10 H 0.001114 -0.002166 -0.042041 0.567307 -0.000054 -0.000240 11 H -0.000226 -0.000011 0.005322 -0.000054 0.574884 -0.042043 12 H -0.000011 -0.000002 -0.000054 -0.000240 -0.042043 0.567314 13 H -0.000054 -0.000240 -0.000011 -0.000002 0.001115 -0.002167 14 H 0.005330 -0.000054 -0.000226 -0.000011 -0.005138 0.001115 15 H -0.000072 0.000077 0.006186 -0.007529 0.006185 -0.007527 16 H 0.006185 -0.007521 -0.000072 0.000077 -0.000072 0.000077 13 14 15 16 1 C 0.005720 -0.009743 0.000435 -0.056210 2 C -0.025945 -0.035283 -0.001401 0.380610 3 C 0.366582 0.372690 0.000435 -0.056217 4 C -0.008871 -0.014694 -0.056215 0.000435 5 C 0.000407 -0.001678 0.380609 -0.001403 6 C 0.000257 0.001410 -0.056215 0.000435 7 H -0.000054 0.005330 -0.000072 0.006185 8 H -0.000240 -0.000054 0.000077 -0.007521 9 H -0.000011 -0.000226 0.006186 -0.000072 10 H -0.000002 -0.000011 -0.007529 0.000077 11 H 0.001115 -0.005138 0.006185 -0.000072 12 H -0.002167 0.001115 -0.007527 0.000077 13 H 0.567299 -0.042037 0.000077 -0.007521 14 H -0.042037 0.574889 -0.000072 0.006186 15 H 0.000077 -0.000072 0.619695 -0.000457 16 H -0.007521 0.006186 -0.000457 0.619671 Mulliken charges: 1 1 C -0.342710 2 C -0.015786 3 C -0.342703 4 C -0.342703 5 C -0.015807 6 C -0.342700 7 H 0.147312 8 H 0.145389 9 H 0.147324 10 H 0.145384 11 H 0.147323 12 H 0.145383 13 H 0.145392 14 H 0.147316 15 H 0.115790 16 H 0.115796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050009 2 C 0.100010 3 C -0.049995 4 C -0.049997 5 C 0.099983 6 C -0.049992 Electronic spatial extent (au): = 585.5459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0567 Tot= 0.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6478 YY= -35.5365 ZZ= -35.4732 XY= -0.0008 XZ= -0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7619 YY= 2.3493 ZZ= 2.4126 XY= -0.0008 XZ= -0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0005 ZZZ= 1.1660 XYY= -0.0010 XXY= 0.0014 XXZ= -2.1643 XZZ= 0.0000 YZZ= -0.0005 YYZ= -1.5955 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3515 YYYY= -311.9858 ZZZZ= -93.7882 XXXY= -0.0050 XXXZ= -0.0037 YYYX= -0.0007 YYYZ= 0.0006 ZZZX= 0.0001 ZZZY= -0.0002 XXYY= -115.8670 XXZZ= -75.5295 YYZZ= -68.7233 XXYZ= -0.0002 YYXZ= -0.0003 ZZXY= -0.0009 N-N= 2.288312419953D+02 E-N=-1.000082079147D+03 KE= 2.325250556971D+02 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 0.002417472 -0.002062116 -0.001173769 2 6 -0.009513766 -0.000024579 0.002270564 3 6 0.002444295 0.002076532 -0.001165613 4 6 -0.002446816 0.002086166 -0.001160677 5 6 0.009522357 -0.000008391 0.002258468 6 6 -0.002429809 -0.002070275 -0.001178357 7 1 -0.000742307 -0.001039744 0.008935777 8 1 -0.002871739 -0.008253364 -0.003798635 9 1 0.000742041 -0.001041515 0.008942200 10 1 0.002879665 -0.008258160 -0.003787022 11 1 0.000748724 0.001035500 0.008941147 12 1 0.002870089 0.008255399 -0.003795546 13 1 -0.002872265 0.008257030 -0.003797583 14 1 -0.000743223 0.001046479 0.008940191 15 1 0.001028810 0.000003378 -0.010214874 16 1 -0.001033527 -0.000002339 -0.010216270 ------------------------------------------------------------------- Cartesian Forces: Max 0.010216270 RMS 0.004869487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012866996 RMS 0.003905000 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00622 0.01269 0.02412 0.02443 0.03384 Eigenvalues --- 0.03594 0.03745 0.03984 0.04493 0.04517 Eigenvalues --- 0.04845 0.04905 0.05553 0.06356 0.06918 Eigenvalues --- 0.06974 0.07166 0.07725 0.07751 0.07919 Eigenvalues --- 0.08647 0.09015 0.09378 0.11249 0.14725 Eigenvalues --- 0.15206 0.15265 0.19935 0.33290 0.33627 Eigenvalues --- 0.36434 0.36435 0.36689 0.36691 0.36737 Eigenvalues --- 0.36737 0.36738 0.36738 0.40036 0.45986 Eigenvalues --- 0.47854 0.48834 RFO step: Lambda=-5.15979379D-03 EMin= 6.22063766D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02517790 RMS(Int)= 0.00012091 Iteration 2 RMS(Cart)= 0.00009648 RMS(Int)= 0.00005342 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 0.01284 0.00000 0.02601 0.02601 2.63661 R2 4.04410 0.00530 0.00000 0.07375 0.07380 4.11790 R3 2.03005 0.00897 0.00000 0.02412 0.02412 2.05416 R4 2.02944 0.00944 0.00000 0.02533 0.02533 2.05477 R5 2.61062 0.01287 0.00000 0.02608 0.02608 2.63670 R6 2.03407 0.01025 0.00000 0.02773 0.02773 2.06180 R7 4.04370 0.00528 0.00000 0.07356 0.07360 4.11730 R8 2.02943 0.00944 0.00000 0.02534 0.02534 2.05477 R9 2.03004 0.00898 0.00000 0.02413 0.02413 2.05417 R10 2.61062 0.01286 0.00000 0.02607 0.02607 2.63669 R11 2.03003 0.00898 0.00000 0.02412 0.02412 2.05416 R12 2.02944 0.00944 0.00000 0.02533 0.02533 2.05478 R13 2.61057 0.01285 0.00000 0.02605 0.02605 2.63662 R14 2.03408 0.01024 0.00000 0.02773 0.02773 2.06181 R15 2.03002 0.00898 0.00000 0.02413 0.02413 2.05415 R16 2.02944 0.00944 0.00000 0.02533 0.02533 2.05477 R17 4.14296 0.00117 0.00000 0.04469 0.04464 4.18760 R18 4.14281 0.00116 0.00000 0.04461 0.04456 4.18737 A1 1.80439 0.00074 0.00000 0.01193 0.01182 1.81621 A2 2.07435 0.00008 0.00000 -0.00285 -0.00284 2.07150 A3 2.08821 -0.00008 0.00000 0.00115 0.00101 2.08922 A4 1.59518 -0.00113 0.00000 -0.00745 -0.00739 1.58779 A5 1.76384 0.00087 0.00000 0.01006 0.01002 1.77386 A6 2.00167 -0.00028 0.00000 -0.00648 -0.00648 1.99519 A7 2.12362 0.00027 0.00000 0.00307 0.00292 2.12654 A8 2.05000 -0.00030 0.00000 -0.00536 -0.00541 2.04459 A9 2.04998 -0.00030 0.00000 -0.00533 -0.00538 2.04459 A10 1.80444 0.00074 0.00000 0.01197 0.01187 1.81631 A11 2.08816 -0.00008 0.00000 0.00114 0.00100 2.08916 A12 2.07424 0.00008 0.00000 -0.00281 -0.00280 2.07144 A13 1.76394 0.00086 0.00000 0.01001 0.00998 1.77392 A14 1.59530 -0.00113 0.00000 -0.00745 -0.00738 1.58792 A15 2.00169 -0.00029 0.00000 -0.00652 -0.00652 1.99517 A16 1.80447 0.00073 0.00000 0.01195 0.01185 1.81631 A17 1.59512 -0.00112 0.00000 -0.00740 -0.00733 1.58778 A18 1.76402 0.00086 0.00000 0.01002 0.00998 1.77400 A19 2.07448 0.00008 0.00000 -0.00290 -0.00289 2.07159 A20 2.08804 -0.00008 0.00000 0.00118 0.00104 2.08908 A21 2.00162 -0.00028 0.00000 -0.00648 -0.00649 1.99514 A22 2.12386 0.00027 0.00000 0.00299 0.00285 2.12671 A23 2.04990 -0.00030 0.00000 -0.00533 -0.00538 2.04452 A24 2.04985 -0.00030 0.00000 -0.00529 -0.00534 2.04451 A25 1.80436 0.00073 0.00000 0.01194 0.01183 1.81619 A26 1.59512 -0.00113 0.00000 -0.00745 -0.00738 1.58773 A27 1.76382 0.00087 0.00000 0.01010 0.01006 1.77389 A28 2.07452 0.00008 0.00000 -0.00288 -0.00288 2.07164 A29 2.08802 -0.00008 0.00000 0.00122 0.00108 2.08910 A30 2.00176 -0.00029 0.00000 -0.00655 -0.00655 1.99521 A31 1.54641 0.00113 0.00000 0.00745 0.00739 1.55380 A32 1.54648 0.00112 0.00000 0.00745 0.00738 1.55386 A33 1.54647 0.00112 0.00000 0.00740 0.00734 1.55381 A34 1.54629 0.00113 0.00000 0.00744 0.00738 1.55367 D1 -1.13032 0.00169 0.00000 0.02675 0.02678 -1.10354 D2 1.63790 0.00062 0.00000 0.00260 0.00261 1.64052 D3 0.60085 0.00082 0.00000 0.02407 0.02408 0.62493 D4 -2.91410 -0.00025 0.00000 -0.00008 -0.00009 -2.91419 D5 -3.07188 0.00014 0.00000 0.00529 0.00533 -3.06655 D6 -0.30365 -0.00093 0.00000 -0.01885 -0.01884 -0.32249 D7 0.00018 0.00000 0.00000 -0.00006 -0.00006 0.00013 D8 2.09700 -0.00012 0.00000 -0.00323 -0.00327 2.09372 D9 -2.17031 -0.00057 0.00000 -0.01043 -0.01052 -2.18083 D10 -2.09647 0.00012 0.00000 0.00308 0.00313 -2.09335 D11 0.00034 0.00000 0.00000 -0.00009 -0.00009 0.00025 D12 2.01622 -0.00045 0.00000 -0.00729 -0.00734 2.00888 D13 2.17090 0.00057 0.00000 0.01022 0.01031 2.18122 D14 -2.01547 0.00044 0.00000 0.00705 0.00710 -2.00837 D15 0.00041 0.00000 0.00000 -0.00016 -0.00016 0.00026 D16 -1.85246 -0.00021 0.00000 -0.00890 -0.00882 -1.86128 D17 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00012 D18 1.79492 0.00038 0.00000 0.00679 0.00682 1.80174 D19 1.13034 -0.00169 0.00000 -0.02672 -0.02675 1.10359 D20 3.07203 -0.00014 0.00000 -0.00528 -0.00532 3.06671 D21 -0.60099 -0.00082 0.00000 -0.02408 -0.02409 -0.62508 D22 -1.63789 -0.00062 0.00000 -0.00256 -0.00257 -1.64047 D23 0.30380 0.00093 0.00000 0.01887 0.01886 0.32265 D24 2.91397 0.00025 0.00000 0.00007 0.00008 2.91405 D25 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 D26 -2.09695 0.00012 0.00000 0.00321 0.00326 -2.09370 D27 2.17047 0.00057 0.00000 0.01035 0.01044 2.18092 D28 -2.17089 -0.00057 0.00000 -0.01023 -0.01032 -2.18121 D29 2.01551 -0.00044 0.00000 -0.00706 -0.00711 2.00840 D30 -0.00025 0.00000 0.00000 0.00008 0.00008 -0.00017 D31 2.09644 -0.00012 0.00000 -0.00305 -0.00309 2.09334 D32 -0.00036 0.00000 0.00000 0.00012 0.00012 -0.00023 D33 -2.01612 0.00045 0.00000 0.00726 0.00731 -2.00881 D34 1.85258 0.00021 0.00000 0.00895 0.00887 1.86144 D35 0.00017 0.00000 0.00000 -0.00006 -0.00006 0.00011 D36 -1.79509 -0.00038 0.00000 -0.00676 -0.00678 -1.80187 D37 -1.13007 0.00169 0.00000 0.02665 0.02668 -1.10339 D38 1.63817 0.00062 0.00000 0.00251 0.00252 1.64070 D39 0.60113 0.00082 0.00000 0.02404 0.02404 0.62517 D40 -2.91381 -0.00025 0.00000 -0.00010 -0.00011 -2.91393 D41 -3.07182 0.00014 0.00000 0.00522 0.00525 -3.06657 D42 -0.30358 -0.00093 0.00000 -0.01892 -0.01891 -0.32249 D43 0.00017 0.00000 0.00000 -0.00006 -0.00006 0.00011 D44 -1.85220 -0.00021 0.00000 -0.00905 -0.00898 -1.86117 D45 1.79543 0.00038 0.00000 0.00667 0.00669 1.80212 D46 1.13001 -0.00169 0.00000 -0.02665 -0.02668 1.10333 D47 -0.60114 -0.00082 0.00000 -0.02397 -0.02398 -0.62512 D48 3.07143 -0.00013 0.00000 -0.00511 -0.00514 3.06629 D49 -1.63825 -0.00062 0.00000 -0.00251 -0.00251 -1.64076 D50 2.91379 0.00025 0.00000 0.00018 0.00019 2.91398 D51 0.30318 0.00094 0.00000 0.01904 0.01903 0.32221 D52 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00012 D53 1.85209 0.00021 0.00000 0.00899 0.00891 1.86100 D54 -1.79522 -0.00039 0.00000 -0.00675 -0.00677 -1.80199 D55 0.00033 0.00000 0.00000 -0.00008 -0.00009 0.00025 D56 -0.00035 0.00000 0.00000 0.00012 0.00012 -0.00023 Item Value Threshold Converged? Maximum Force 0.012867 0.000450 NO RMS Force 0.003905 0.000300 NO Maximum Displacement 0.090916 0.001800 NO RMS Displacement 0.025174 0.001200 NO Predicted change in Energy=-2.668391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089421 -1.219504 0.176330 2 6 0 -1.428505 -0.000161 -0.410957 3 6 0 -1.089542 1.219266 0.176334 4 6 0 1.089241 1.219557 0.176328 5 6 0 1.428535 0.000157 -0.410815 6 6 0 1.089676 -1.219325 0.176323 7 1 0 -1.107885 -1.299677 1.260229 8 1 0 -1.308632 -2.148129 -0.345115 9 1 0 1.108097 -1.299766 1.260198 10 1 0 1.309063 -2.147774 -0.345361 11 1 0 1.107698 1.299972 1.260206 12 1 0 1.308550 2.148077 -0.345269 13 1 0 -1.309015 2.147833 -0.345107 14 1 0 -1.108165 1.299426 1.260235 15 1 0 1.615292 0.000179 -1.485774 16 1 0 -1.615062 -0.000182 -1.485948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395235 0.000000 3 C 2.438770 1.395281 0.000000 4 C 3.270411 2.858612 2.178783 0.000000 5 C 2.858744 2.857040 2.858616 1.395276 0.000000 6 C 2.179098 2.858757 3.270431 2.438881 1.395239 7 H 1.087016 2.141121 2.742305 3.514078 3.303843 8 H 1.087337 2.152317 3.414565 4.166894 3.480162 9 H 2.451591 3.303950 3.514243 2.742648 2.141206 10 H 2.624228 3.480061 4.166825 3.414586 2.152246 11 H 3.514240 3.303856 2.451359 1.087014 2.141208 12 H 4.166886 3.480045 2.624044 1.087341 2.152268 13 H 3.414539 2.152322 1.087338 2.623970 3.480087 14 H 2.742300 2.141128 1.087021 2.451495 3.303840 15 H 3.400837 3.227992 3.400722 2.127486 1.091062 16 H 2.127490 1.091059 2.127535 3.400614 3.227908 6 7 8 9 10 6 C 0.000000 7 H 2.451649 0.000000 8 H 2.624206 1.826828 0.000000 9 H 1.087012 2.215982 3.022802 0.000000 10 H 1.087337 3.023049 2.617696 1.826834 0.000000 11 H 2.742624 3.415697 4.506119 2.599739 3.808589 12 H 3.414580 4.505973 5.030609 3.808587 4.295851 13 H 4.166936 3.808264 4.295961 4.506148 5.030563 14 H 3.514182 2.599103 3.808277 3.415790 4.506009 15 H 2.127446 4.079933 3.803375 3.080173 2.451126 16 H 3.400744 3.080163 2.451342 4.079931 3.803104 11 12 13 14 15 11 H 0.000000 12 H 1.826794 0.000000 13 H 3.022648 2.617565 0.000000 14 H 2.215863 3.022972 1.826816 0.000000 15 H 3.080183 2.451185 3.803302 4.079930 0.000000 16 H 4.079851 3.803113 2.451356 3.080170 3.230354 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 -1.089525 -1.219406 0.176557 2 6 0 -1.428502 -0.000034 -0.410730 3 6 0 -1.089432 1.219364 0.176561 4 6 0 1.089352 1.219463 0.176555 5 6 0 1.428538 0.000033 -0.410588 6 6 0 1.089573 -1.219418 0.176550 7 1 0 -1.107996 -1.299577 1.260456 8 1 0 -1.308817 -2.148012 -0.344888 9 1 0 1.107987 -1.299862 1.260425 10 1 0 1.308878 -2.147887 -0.345134 11 1 0 1.107816 1.299877 1.260434 12 1 0 1.308742 2.147965 -0.345042 13 1 0 -1.308823 2.147950 -0.344880 14 1 0 -1.108048 1.299526 1.260462 15 1 0 1.615296 0.000039 -1.485547 16 1 0 -1.615058 -0.000038 -1.485721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4466216 3.6115714 2.2987892 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6410173310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_Boat_TS_ReOpt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000003 0.000044 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543011700 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -0.000852100 0.000472202 -0.000297267 2 6 0.001126933 -0.000011641 0.000386924 3 6 -0.000818409 -0.000463439 -0.000294708 4 6 0.000814056 -0.000457452 -0.000289222 5 6 -0.001120574 -0.000016225 0.000381388 6 6 0.000847203 0.000475780 -0.000302712 7 1 0.000062009 -0.000116128 -0.000014710 8 1 -0.000538645 0.000222809 0.000153017 9 1 -0.000061069 -0.000111220 -0.000013102 10 1 0.000541401 0.000219349 0.000159560 11 1 -0.000052307 0.000109820 -0.000012621 12 1 0.000537731 -0.000221143 0.000156324 13 1 -0.000538737 -0.000221864 0.000154097 14 1 0.000057282 0.000117207 -0.000016468 15 1 -0.000101460 0.000001050 -0.000075301 16 1 0.000096686 0.000000897 -0.000075196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126933 RMS 0.000417683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724722 RMS 0.000219182 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-03 DEPred=-2.67D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.5025D-01 Trust test= 9.52D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.01257 0.02419 0.02457 0.03459 Eigenvalues --- 0.03570 0.03714 0.03990 0.04497 0.04497 Eigenvalues --- 0.04828 0.04848 0.05527 0.06357 0.06945 Eigenvalues --- 0.07033 0.07216 0.07708 0.07760 0.07959 Eigenvalues --- 0.08609 0.09022 0.09184 0.11276 0.14590 Eigenvalues --- 0.15126 0.15363 0.19762 0.33363 0.33697 Eigenvalues --- 0.36355 0.36434 0.36661 0.36694 0.36737 Eigenvalues --- 0.36737 0.36738 0.36926 0.40414 0.46157 Eigenvalues --- 0.47781 0.50201 RFO step: Lambda=-5.17839279D-05 EMin= 6.13717658D-03 Quartic linear search produced a step of 0.00092. Iteration 1 RMS(Cart)= 0.00309640 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63661 -0.00072 0.00002 -0.00127 -0.00125 2.63537 R2 4.11790 0.00056 0.00007 0.00935 0.00942 4.12732 R3 2.05416 -0.00001 0.00002 0.00017 0.00019 2.05436 R4 2.05477 -0.00016 0.00002 -0.00022 -0.00019 2.05458 R5 2.63670 -0.00071 0.00002 -0.00124 -0.00122 2.63548 R6 2.06180 0.00006 0.00003 0.00038 0.00041 2.06221 R7 4.11730 0.00054 0.00007 0.00909 0.00915 4.12646 R8 2.05477 -0.00015 0.00002 -0.00021 -0.00019 2.05458 R9 2.05417 -0.00001 0.00002 0.00017 0.00019 2.05436 R10 2.63669 -0.00071 0.00002 -0.00124 -0.00121 2.63548 R11 2.05416 -0.00001 0.00002 0.00017 0.00019 2.05435 R12 2.05478 -0.00016 0.00002 -0.00022 -0.00019 2.05458 R13 2.63662 -0.00072 0.00002 -0.00127 -0.00125 2.63537 R14 2.06181 0.00006 0.00003 0.00038 0.00041 2.06222 R15 2.05415 -0.00001 0.00002 0.00017 0.00020 2.05435 R16 2.05477 -0.00015 0.00002 -0.00021 -0.00019 2.05458 R17 4.18760 0.00015 0.00004 0.00653 0.00657 4.19417 R18 4.18737 0.00015 0.00004 0.00644 0.00648 4.19386 A1 1.81621 -0.00013 0.00001 -0.00209 -0.00208 1.81413 A2 2.07150 0.00016 0.00000 0.00107 0.00106 2.07256 A3 2.08922 -0.00015 0.00000 -0.00133 -0.00133 2.08790 A4 1.58779 -0.00010 -0.00001 -0.00069 -0.00070 1.58709 A5 1.77386 0.00033 0.00001 0.00505 0.00506 1.77892 A6 1.99519 -0.00006 -0.00001 -0.00085 -0.00086 1.99433 A7 2.12654 0.00037 0.00000 0.00155 0.00155 2.12809 A8 2.04459 -0.00015 0.00000 -0.00006 -0.00007 2.04452 A9 2.04459 -0.00015 0.00000 -0.00007 -0.00008 2.04451 A10 1.81631 -0.00013 0.00001 -0.00204 -0.00202 1.81428 A11 2.08916 -0.00015 0.00000 -0.00134 -0.00134 2.08783 A12 2.07144 0.00016 0.00000 0.00106 0.00105 2.07250 A13 1.77392 0.00033 0.00001 0.00503 0.00504 1.77896 A14 1.58792 -0.00010 -0.00001 -0.00066 -0.00067 1.58725 A15 1.99517 -0.00006 -0.00001 -0.00087 -0.00088 1.99429 A16 1.81631 -0.00013 0.00001 -0.00204 -0.00202 1.81429 A17 1.58778 -0.00009 -0.00001 -0.00063 -0.00064 1.58715 A18 1.77400 0.00033 0.00001 0.00502 0.00503 1.77903 A19 2.07159 0.00016 0.00000 0.00100 0.00099 2.07258 A20 2.08908 -0.00015 0.00000 -0.00130 -0.00130 2.08778 A21 1.99514 -0.00006 -0.00001 -0.00086 -0.00086 1.99427 A22 2.12671 0.00037 0.00000 0.00148 0.00148 2.12819 A23 2.04452 -0.00015 0.00000 -0.00004 -0.00005 2.04447 A24 2.04451 -0.00015 0.00000 -0.00003 -0.00004 2.04447 A25 1.81619 -0.00013 0.00001 -0.00208 -0.00207 1.81413 A26 1.58773 -0.00010 -0.00001 -0.00069 -0.00069 1.58704 A27 1.77389 0.00033 0.00001 0.00507 0.00507 1.77896 A28 2.07164 0.00016 0.00000 0.00101 0.00100 2.07264 A29 2.08910 -0.00015 0.00000 -0.00127 -0.00127 2.08783 A30 1.99521 -0.00006 -0.00001 -0.00087 -0.00088 1.99433 A31 1.55380 0.00010 0.00001 0.00069 0.00070 1.55450 A32 1.55386 0.00010 0.00001 0.00069 0.00069 1.55455 A33 1.55381 0.00009 0.00001 0.00063 0.00064 1.55445 A34 1.55367 0.00010 0.00001 0.00066 0.00067 1.55434 D1 -1.10354 -0.00005 0.00002 -0.00346 -0.00343 -1.10698 D2 1.64052 0.00010 0.00000 0.00049 0.00049 1.64100 D3 0.62493 -0.00019 0.00002 -0.00516 -0.00514 0.61980 D4 -2.91419 -0.00004 0.00000 -0.00122 -0.00122 -2.91541 D5 -3.06655 -0.00030 0.00000 -0.00763 -0.00762 -3.07418 D6 -0.32249 -0.00014 -0.00002 -0.00368 -0.00370 -0.32620 D7 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D8 2.09372 0.00012 0.00000 0.00045 0.00045 2.09418 D9 -2.18083 0.00007 -0.00001 -0.00002 -0.00003 -2.18086 D10 -2.09335 -0.00012 0.00000 -0.00061 -0.00061 -2.09396 D11 0.00025 0.00000 0.00000 -0.00011 -0.00011 0.00014 D12 2.00888 -0.00005 -0.00001 -0.00058 -0.00059 2.00829 D13 2.18122 -0.00008 0.00001 -0.00015 -0.00015 2.18107 D14 -2.00837 0.00004 0.00001 0.00035 0.00036 -2.00801 D15 0.00026 0.00000 0.00000 -0.00012 -0.00012 0.00014 D16 -1.86128 0.00018 -0.00001 0.00267 0.00266 -1.85861 D17 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D18 1.80174 0.00031 0.00001 0.00520 0.00520 1.80694 D19 1.10359 0.00005 -0.00002 0.00349 0.00346 1.10705 D20 3.06671 0.00030 0.00000 0.00767 0.00766 3.07438 D21 -0.62508 0.00019 -0.00002 0.00512 0.00510 -0.61998 D22 -1.64047 -0.00010 0.00000 -0.00046 -0.00046 -1.64093 D23 0.32265 0.00014 0.00002 0.00372 0.00374 0.32640 D24 2.91405 0.00003 0.00000 0.00118 0.00118 2.91523 D25 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D26 -2.09370 -0.00012 0.00000 -0.00048 -0.00047 -2.09417 D27 2.18092 -0.00007 0.00001 -0.00003 -0.00002 2.18090 D28 -2.18121 0.00008 -0.00001 0.00014 0.00013 -2.18108 D29 2.00840 -0.00004 -0.00001 -0.00038 -0.00038 2.00802 D30 -0.00017 0.00000 0.00000 0.00007 0.00007 -0.00010 D31 2.09334 0.00012 0.00000 0.00061 0.00061 2.09396 D32 -0.00023 0.00000 0.00000 0.00010 0.00010 -0.00014 D33 -2.00881 0.00005 0.00001 0.00055 0.00055 -2.00825 D34 1.86144 -0.00017 0.00001 -0.00259 -0.00258 1.85887 D35 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00007 D36 -1.80187 -0.00031 -0.00001 -0.00518 -0.00519 -1.80706 D37 -1.10339 -0.00005 0.00002 -0.00356 -0.00353 -1.10692 D38 1.64070 0.00010 0.00000 0.00040 0.00040 1.64110 D39 0.62517 -0.00019 0.00002 -0.00517 -0.00515 0.62002 D40 -2.91393 -0.00003 0.00000 -0.00122 -0.00122 -2.91515 D41 -3.06657 -0.00030 0.00000 -0.00774 -0.00773 -3.07430 D42 -0.32249 -0.00014 -0.00002 -0.00379 -0.00380 -0.32629 D43 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00007 D44 -1.86117 0.00017 -0.00001 0.00248 0.00248 -1.85870 D45 1.80212 0.00031 0.00001 0.00509 0.00510 1.80722 D46 1.10333 0.00005 -0.00002 0.00354 0.00351 1.10684 D47 -0.62512 0.00019 -0.00002 0.00525 0.00522 -0.61990 D48 3.06629 0.00030 0.00000 0.00776 0.00776 3.07405 D49 -1.64076 -0.00010 0.00000 -0.00041 -0.00041 -1.64118 D50 2.91398 0.00004 0.00000 0.00130 0.00130 2.91528 D51 0.32221 0.00014 0.00002 0.00382 0.00383 0.32604 D52 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D53 1.86100 -0.00018 0.00001 -0.00256 -0.00255 1.85845 D54 -1.80199 -0.00031 -0.00001 -0.00511 -0.00512 -1.80711 D55 0.00025 0.00000 0.00000 -0.00011 -0.00011 0.00014 D56 -0.00023 0.00000 0.00000 0.00009 0.00009 -0.00013 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.014897 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-2.591455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091916 -1.219463 0.176226 2 6 0 -1.428041 -0.000162 -0.411282 3 6 0 -1.091962 1.219216 0.176239 4 6 0 1.091665 1.219490 0.176234 5 6 0 1.428056 0.000154 -0.411189 6 6 0 1.092166 -1.219258 0.176227 7 1 0 -1.109623 -1.300080 1.260208 8 1 0 -1.316477 -2.147058 -0.344562 9 1 0 1.109834 -1.300027 1.260194 10 1 0 1.316947 -2.146732 -0.344683 11 1 0 1.109433 1.300246 1.260203 12 1 0 1.316312 2.147026 -0.344628 13 1 0 -1.316770 2.146762 -0.344535 14 1 0 -1.109860 1.299822 1.260221 15 1 0 1.614272 0.000184 -1.486461 16 1 0 -1.614108 -0.000169 -1.486578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394576 0.000000 3 C 2.438679 1.394637 0.000000 4 C 3.273609 2.860357 2.183627 0.000000 5 C 2.860556 2.856096 2.860362 1.394634 0.000000 6 C 2.184082 2.860560 3.273618 2.438748 1.394577 7 H 1.087119 2.141275 2.742655 3.516945 3.305146 8 H 1.087235 2.150828 3.413714 4.171813 3.485314 9 H 2.455438 3.305192 3.517023 2.742857 2.141322 10 H 2.633210 3.485277 4.171788 3.413731 2.150788 11 H 3.517083 3.305101 2.455134 1.087117 2.141334 12 H 4.171822 3.485158 2.632853 1.087238 2.150808 13 H 3.413682 2.150841 1.087237 2.632792 3.485174 14 H 2.742656 2.141289 1.087123 2.455238 3.305112 15 H 3.402282 3.226713 3.402104 2.127059 1.091277 16 H 2.127036 1.091275 2.127086 3.402017 3.226642 6 7 8 9 10 6 C 0.000000 7 H 2.455488 0.000000 8 H 2.633172 1.826321 0.000000 9 H 1.087116 2.219457 3.029800 0.000000 10 H 1.087236 3.029973 2.633424 1.826318 0.000000 11 H 2.742845 3.418465 4.510456 2.600273 3.807936 12 H 3.413708 4.510343 5.036937 3.807921 4.293758 13 H 4.171841 3.807732 4.293819 4.510423 5.036920 14 H 3.517062 2.599902 3.807755 3.418517 4.510415 15 H 2.127009 4.080990 3.808395 3.080442 2.449757 16 H 3.402208 3.080439 2.449880 4.080962 3.808246 11 12 13 14 15 11 H 0.000000 12 H 1.826285 0.000000 13 H 3.029560 2.633082 0.000000 14 H 2.219293 3.029786 1.826297 0.000000 15 H 3.080452 2.449794 3.808254 4.080957 0.000000 16 H 4.080877 3.808130 2.449895 3.080446 3.228379 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 -1.092028 -1.219355 0.176572 2 6 0 -1.428036 -0.000021 -0.410937 3 6 0 -1.091840 1.219325 0.176584 4 6 0 1.091787 1.219388 0.176580 5 6 0 1.428061 0.000020 -0.410844 6 6 0 1.092054 -1.219359 0.176573 7 1 0 -1.109743 -1.299970 1.260553 8 1 0 -1.316678 -2.146928 -0.344217 9 1 0 1.109714 -1.300130 1.260540 10 1 0 1.316746 -2.146855 -0.344337 11 1 0 1.109563 1.300143 1.260548 12 1 0 1.316523 2.146903 -0.344283 13 1 0 -1.316559 2.146892 -0.344189 14 1 0 -1.109730 1.299932 1.260566 15 1 0 1.614277 0.000033 -1.486116 16 1 0 -1.614103 -0.000011 -1.486233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4471779 3.6032336 2.2957064 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5622296386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_Boat_TS_ReOpt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543051353 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 -0.000862815 0.000090073 -0.000082813 2 6 0.000824422 -0.000017228 0.000121536 3 6 -0.000812505 -0.000073922 -0.000077246 4 6 0.000809131 -0.000072095 -0.000073476 5 6 -0.000819385 -0.000019324 0.000117124 6 6 0.000860422 0.000091704 -0.000083834 7 1 0.000125027 -0.000010371 -0.000072877 8 1 -0.000191644 0.000078935 0.000050452 9 1 -0.000124177 -0.000007099 -0.000071105 10 1 0.000191924 0.000077530 0.000053325 11 1 -0.000112776 0.000006760 -0.000070560 12 1 0.000192190 -0.000078012 0.000052735 13 1 -0.000193486 -0.000078523 0.000051384 14 1 0.000116616 0.000010623 -0.000073574 15 1 -0.000039456 0.000000614 0.000079439 16 1 0.000036511 0.000000336 0.000079489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862815 RMS 0.000306509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402285 RMS 0.000117735 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.97D-05 DEPred=-2.59D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 8.4853D-01 9.4663D-02 Trust test= 1.53D+00 RLast= 3.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00614 0.01258 0.01828 0.02454 0.02486 Eigenvalues --- 0.03489 0.03570 0.03976 0.04502 0.04506 Eigenvalues --- 0.04837 0.05114 0.05522 0.06368 0.06935 Eigenvalues --- 0.07017 0.07195 0.07748 0.07762 0.07957 Eigenvalues --- 0.08307 0.08621 0.09011 0.11282 0.14618 Eigenvalues --- 0.15144 0.15354 0.19097 0.33371 0.33704 Eigenvalues --- 0.36434 0.36532 0.36694 0.36737 0.36737 Eigenvalues --- 0.36738 0.36885 0.36960 0.40407 0.46153 Eigenvalues --- 0.47797 0.49283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.95087131D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13942 -1.13942 Iteration 1 RMS(Cart)= 0.00399800 RMS(Int)= 0.00001079 Iteration 2 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63537 -0.00029 -0.00142 0.00020 -0.00122 2.63415 R2 4.12732 0.00040 0.01073 0.00561 0.01634 4.14366 R3 2.05436 -0.00008 0.00022 -0.00034 -0.00012 2.05424 R4 2.05458 -0.00005 -0.00022 0.00017 -0.00005 2.05453 R5 2.63548 -0.00027 -0.00139 0.00027 -0.00112 2.63436 R6 2.06221 -0.00008 0.00047 -0.00056 -0.00009 2.06212 R7 4.12646 0.00038 0.01043 0.00508 0.01551 4.14197 R8 2.05458 -0.00005 -0.00022 0.00017 -0.00005 2.05453 R9 2.05436 -0.00008 0.00022 -0.00033 -0.00011 2.05425 R10 2.63548 -0.00027 -0.00138 0.00027 -0.00111 2.63436 R11 2.05435 -0.00007 0.00022 -0.00033 -0.00011 2.05424 R12 2.05458 -0.00005 -0.00022 0.00017 -0.00005 2.05453 R13 2.63537 -0.00029 -0.00142 0.00020 -0.00122 2.63415 R14 2.06222 -0.00009 0.00046 -0.00056 -0.00009 2.06212 R15 2.05435 -0.00007 0.00022 -0.00033 -0.00011 2.05424 R16 2.05458 -0.00005 -0.00022 0.00017 -0.00005 2.05453 R17 4.19417 0.00009 0.00748 0.00150 0.00898 4.20315 R18 4.19386 0.00009 0.00738 0.00134 0.00873 4.20258 A1 1.81413 -0.00011 -0.00237 -0.00148 -0.00384 1.81029 A2 2.07256 0.00008 0.00121 0.00003 0.00123 2.07380 A3 2.08790 -0.00004 -0.00151 0.00082 -0.00069 2.08721 A4 1.58709 -0.00008 -0.00080 -0.00100 -0.00180 1.58529 A5 1.77892 0.00014 0.00576 -0.00055 0.00522 1.78413 A6 1.99433 -0.00001 -0.00098 0.00075 -0.00023 1.99411 A7 2.12809 0.00032 0.00176 0.00171 0.00346 2.13155 A8 2.04452 -0.00013 -0.00008 -0.00030 -0.00039 2.04412 A9 2.04451 -0.00013 -0.00009 -0.00030 -0.00041 2.04410 A10 1.81428 -0.00010 -0.00230 -0.00138 -0.00368 1.81060 A11 2.08783 -0.00004 -0.00152 0.00079 -0.00073 2.08710 A12 2.07250 0.00007 0.00120 -0.00001 0.00119 2.07368 A13 1.77896 0.00014 0.00574 -0.00055 0.00520 1.78416 A14 1.58725 -0.00007 -0.00076 -0.00092 -0.00168 1.58557 A15 1.99429 -0.00001 -0.00100 0.00073 -0.00028 1.99401 A16 1.81429 -0.00010 -0.00231 -0.00138 -0.00368 1.81061 A17 1.58715 -0.00007 -0.00072 -0.00090 -0.00162 1.58553 A18 1.77903 0.00014 0.00573 -0.00057 0.00516 1.78419 A19 2.07258 0.00007 0.00113 -0.00002 0.00110 2.07368 A20 2.08778 -0.00004 -0.00149 0.00080 -0.00068 2.08710 A21 1.99427 -0.00001 -0.00098 0.00073 -0.00026 1.99402 A22 2.12819 0.00032 0.00169 0.00168 0.00336 2.13156 A23 2.04447 -0.00013 -0.00006 -0.00029 -0.00036 2.04411 A24 2.04447 -0.00013 -0.00004 -0.00029 -0.00035 2.04413 A25 1.81413 -0.00011 -0.00235 -0.00148 -0.00382 1.81030 A26 1.58704 -0.00007 -0.00079 -0.00099 -0.00178 1.58526 A27 1.77896 0.00014 0.00578 -0.00057 0.00521 1.78417 A28 2.07264 0.00008 0.00114 0.00002 0.00115 2.07380 A29 2.08783 -0.00004 -0.00145 0.00083 -0.00062 2.08721 A30 1.99433 -0.00001 -0.00100 0.00076 -0.00024 1.99409 A31 1.55450 0.00008 0.00080 0.00100 0.00180 1.55630 A32 1.55455 0.00007 0.00079 0.00099 0.00178 1.55633 A33 1.55445 0.00007 0.00072 0.00090 0.00162 1.55607 A34 1.55434 0.00007 0.00076 0.00092 0.00168 1.55602 D1 -1.10698 -0.00004 -0.00391 -0.00202 -0.00593 -1.11290 D2 1.64100 0.00007 0.00056 0.00105 0.00161 1.64261 D3 0.61980 -0.00016 -0.00586 -0.00408 -0.00994 0.60986 D4 -2.91541 -0.00006 -0.00139 -0.00101 -0.00240 -2.91781 D5 -3.07418 -0.00012 -0.00869 -0.00068 -0.00937 -3.08355 D6 -0.32620 -0.00001 -0.00422 0.00238 -0.00184 -0.32803 D7 0.00008 0.00000 -0.00006 -0.00002 -0.00008 0.00000 D8 2.09418 0.00004 0.00052 -0.00053 -0.00001 2.09417 D9 -2.18086 0.00002 -0.00003 -0.00005 -0.00008 -2.18093 D10 -2.09396 -0.00004 -0.00070 0.00048 -0.00022 -2.09418 D11 0.00014 0.00000 -0.00012 -0.00003 -0.00015 -0.00001 D12 2.00829 -0.00002 -0.00067 0.00045 -0.00022 2.00807 D13 2.18107 -0.00003 -0.00017 0.00001 -0.00016 2.18091 D14 -2.00801 0.00001 0.00041 -0.00050 -0.00009 -2.00810 D15 0.00014 0.00000 -0.00014 -0.00002 -0.00016 -0.00002 D16 -1.85861 0.00015 0.00303 0.00229 0.00533 -1.85329 D17 -0.00007 0.00000 0.00006 0.00001 0.00007 0.00000 D18 1.80694 0.00012 0.00593 -0.00096 0.00496 1.81191 D19 1.10705 0.00004 0.00394 0.00207 0.00601 1.11307 D20 3.07438 0.00012 0.00873 0.00079 0.00952 3.08390 D21 -0.61998 0.00016 0.00581 0.00398 0.00980 -0.61018 D22 -1.64093 -0.00007 -0.00053 -0.00100 -0.00153 -1.64246 D23 0.32640 0.00001 0.00426 -0.00228 0.00198 0.32838 D24 2.91523 0.00005 0.00134 0.00092 0.00226 2.91749 D25 -0.00008 0.00000 0.00005 0.00002 0.00007 -0.00001 D26 -2.09417 -0.00004 -0.00054 0.00053 -0.00002 -2.09419 D27 2.18090 -0.00002 -0.00002 0.00006 0.00003 2.18093 D28 -2.18108 0.00003 0.00015 -0.00002 0.00013 -2.18094 D29 2.00802 -0.00001 -0.00044 0.00049 0.00005 2.00807 D30 -0.00010 0.00000 0.00008 0.00002 0.00010 0.00000 D31 2.09396 0.00004 0.00070 -0.00048 0.00022 2.09417 D32 -0.00014 0.00000 0.00011 0.00003 0.00013 0.00000 D33 -2.00825 0.00001 0.00063 -0.00044 0.00019 -2.00807 D34 1.85887 -0.00015 -0.00294 -0.00214 -0.00507 1.85379 D35 0.00007 0.00000 -0.00005 -0.00001 -0.00007 0.00000 D36 -1.80706 -0.00012 -0.00591 0.00093 -0.00498 -1.81204 D37 -1.10692 -0.00004 -0.00402 -0.00209 -0.00612 -1.11303 D38 1.64110 0.00007 0.00045 0.00096 0.00142 1.64251 D39 0.62002 -0.00016 -0.00587 -0.00399 -0.00986 0.61016 D40 -2.91515 -0.00005 -0.00139 -0.00093 -0.00233 -2.91748 D41 -3.07430 -0.00012 -0.00881 -0.00079 -0.00961 -3.08391 D42 -0.32629 -0.00001 -0.00433 0.00226 -0.00208 -0.32837 D43 0.00007 0.00000 -0.00005 -0.00001 -0.00007 0.00000 D44 -1.85870 0.00015 0.00282 0.00210 0.00492 -1.85378 D45 1.80722 0.00012 0.00581 -0.00097 0.00484 1.81206 D46 1.10684 0.00004 0.00400 0.00205 0.00605 1.11289 D47 -0.61990 0.00016 0.00595 0.00410 0.01005 -0.60984 D48 3.07405 0.00012 0.00884 0.00069 0.00953 3.08359 D49 -1.64118 -0.00007 -0.00047 -0.00101 -0.00148 -1.64266 D50 2.91528 0.00006 0.00148 0.00105 0.00252 2.91780 D51 0.32604 0.00001 0.00437 -0.00236 0.00200 0.32805 D52 -0.00007 0.00000 0.00006 0.00001 0.00007 0.00000 D53 1.85845 -0.00015 -0.00291 -0.00226 -0.00516 1.85329 D54 -1.80711 -0.00012 -0.00583 0.00101 -0.00482 -1.81193 D55 0.00014 0.00000 -0.00012 -0.00003 -0.00015 -0.00001 D56 -0.00013 0.00000 0.00011 0.00002 0.00013 0.00000 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.018669 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy=-2.103144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096240 -1.220098 0.176160 2 6 0 -1.427029 -0.000166 -0.411535 3 6 0 -1.096061 1.219839 0.176179 4 6 0 1.095774 1.220085 0.176185 5 6 0 1.427031 0.000148 -0.411509 6 6 0 1.096489 -1.219854 0.176178 7 1 0 -1.111999 -1.300959 1.260092 8 1 0 -1.326321 -2.146555 -0.344191 9 1 0 1.112212 -1.300703 1.260111 10 1 0 1.326826 -2.146265 -0.344143 11 1 0 1.111775 1.300940 1.260116 12 1 0 1.325915 2.146551 -0.344127 13 1 0 -1.326375 2.146261 -0.344139 14 1 0 -1.112136 1.300691 1.260111 15 1 0 1.612787 0.000193 -1.486810 16 1 0 -1.612721 -0.000156 -1.486847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393930 0.000000 3 C 2.439937 1.394044 0.000000 4 C 3.280155 2.863383 2.191835 0.000000 5 C 2.863782 2.854060 2.863393 1.394045 0.000000 6 C 2.192728 2.863772 3.280150 2.439939 1.393930 7 H 1.087058 2.141412 2.744002 3.522041 3.306630 8 H 1.087210 2.149806 3.414149 4.179904 3.491964 9 H 2.461444 3.306592 3.522005 2.744000 2.141410 10 H 2.645704 3.491992 4.179926 3.414153 2.149807 11 H 3.522204 3.306481 2.460901 1.087059 2.141442 12 H 4.179936 3.491653 2.644898 1.087213 2.149840 13 H 3.414095 2.149842 1.087213 2.644871 3.491644 14 H 2.744008 2.141444 1.087062 2.460947 3.306523 15 H 3.404909 3.224392 3.404545 2.126263 1.091228 16 H 2.126172 1.091228 2.126260 3.404498 3.224352 6 7 8 9 10 6 C 0.000000 7 H 2.461476 0.000000 8 H 2.645669 1.826114 0.000000 9 H 1.087058 2.224211 3.039029 0.000000 10 H 1.087211 3.039075 2.653147 1.826107 0.000000 11 H 2.744004 3.422725 4.517005 2.601643 3.808296 12 H 3.414095 4.516888 5.046297 3.808256 4.292817 13 H 4.179920 3.808259 4.292816 4.516845 5.046311 14 H 3.522227 2.601650 3.808302 3.422715 4.517043 15 H 2.126173 4.082025 3.814769 3.080339 2.448417 16 H 3.404870 3.080339 2.448411 4.081969 3.814774 11 12 13 14 15 11 H 0.000000 12 H 1.826064 0.000000 13 H 3.038548 2.652290 0.000000 14 H 2.223911 3.038611 1.826062 0.000000 15 H 3.080350 2.448443 3.814443 4.081921 0.000000 16 H 4.081854 3.814412 2.448444 3.080352 3.225508 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 -1.096368 -1.219971 0.176592 2 6 0 -1.427024 -0.000003 -0.411103 3 6 0 -1.095922 1.219966 0.176611 4 6 0 1.095913 1.219970 0.176617 5 6 0 1.427037 -0.000003 -0.411077 6 6 0 1.096360 -1.219969 0.176610 7 1 0 -1.112136 -1.300831 1.260524 8 1 0 -1.326551 -2.146403 -0.343759 9 1 0 1.112075 -1.300820 1.260543 10 1 0 1.326596 -2.146405 -0.343711 11 1 0 1.111923 1.300824 1.260547 12 1 0 1.326157 2.146412 -0.343696 13 1 0 -1.326133 2.146413 -0.343707 14 1 0 -1.111987 1.300819 1.260543 15 1 0 1.612793 0.000022 -1.486378 16 1 0 -1.612715 0.000028 -1.486415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442217 3.5906314 2.2898857 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4036671065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_Boat_TS_ReOpt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543075914 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 -0.000772961 -0.000013176 0.000042180 2 6 0.000285141 -0.000034257 0.000001361 3 6 -0.000671472 0.000047819 0.000055572 4 6 0.000670171 0.000045743 0.000056522 5 6 -0.000283946 -0.000033668 0.000000716 6 6 0.000773531 -0.000013205 0.000045085 7 1 0.000175247 0.000054950 -0.000035393 8 1 0.000185703 0.000023236 -0.000041896 9 1 -0.000174357 0.000055368 -0.000034979 10 1 -0.000187570 0.000023628 -0.000042920 11 1 -0.000155060 -0.000054816 -0.000033841 12 1 -0.000180838 -0.000022997 -0.000040674 13 1 0.000179857 -0.000023410 -0.000040733 14 1 0.000156799 -0.000055422 -0.000034959 15 1 0.000039677 0.000000113 0.000052057 16 1 -0.000039924 0.000000094 0.000051901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773531 RMS 0.000230670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270893 RMS 0.000058653 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.46D-05 DEPred=-2.10D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 8.4853D-01 1.3545D-01 Trust test= 1.17D+00 RLast= 4.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00614 0.01260 0.01417 0.02449 0.02456 Eigenvalues --- 0.03481 0.03570 0.03952 0.04505 0.04510 Eigenvalues --- 0.04842 0.05514 0.05606 0.06391 0.06925 Eigenvalues --- 0.06994 0.06997 0.07737 0.07800 0.07956 Eigenvalues --- 0.08650 0.08945 0.09073 0.11286 0.14672 Eigenvalues --- 0.15177 0.15332 0.19295 0.33384 0.33713 Eigenvalues --- 0.36434 0.36509 0.36695 0.36737 0.36737 Eigenvalues --- 0.36738 0.36787 0.36934 0.40383 0.46152 Eigenvalues --- 0.47825 0.49279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.54097352D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38252 -0.60541 0.22289 Iteration 1 RMS(Cart)= 0.00125173 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63415 -0.00010 -0.00019 -0.00049 -0.00068 2.63347 R2 4.14366 0.00027 0.00415 0.00551 0.00966 4.15332 R3 2.05424 -0.00004 -0.00009 0.00000 -0.00009 2.05415 R4 2.05453 -0.00004 0.00002 -0.00018 -0.00015 2.05438 R5 2.63436 -0.00006 -0.00016 -0.00039 -0.00054 2.63382 R6 2.06212 -0.00004 -0.00013 0.00008 -0.00004 2.06208 R7 4.14197 0.00022 0.00389 0.00467 0.00857 4.15054 R8 2.05453 -0.00004 0.00003 -0.00018 -0.00015 2.05438 R9 2.05425 -0.00004 -0.00009 0.00000 -0.00009 2.05416 R10 2.63436 -0.00006 -0.00016 -0.00039 -0.00054 2.63382 R11 2.05424 -0.00004 -0.00009 0.00000 -0.00008 2.05416 R12 2.05453 -0.00004 0.00002 -0.00018 -0.00015 2.05438 R13 2.63415 -0.00010 -0.00019 -0.00049 -0.00068 2.63347 R14 2.06212 -0.00004 -0.00013 0.00008 -0.00005 2.06208 R15 2.05424 -0.00004 -0.00009 0.00000 -0.00009 2.05415 R16 2.05453 -0.00004 0.00002 -0.00018 -0.00015 2.05438 R17 4.20315 0.00001 0.00197 0.00143 0.00340 4.20655 R18 4.20258 0.00000 0.00189 0.00116 0.00306 4.20564 A1 1.81029 -0.00001 -0.00101 -0.00050 -0.00150 1.80879 A2 2.07380 0.00001 0.00024 0.00045 0.00068 2.07448 A3 2.08721 0.00003 0.00003 0.00018 0.00021 2.08742 A4 1.58529 -0.00006 -0.00053 -0.00100 -0.00153 1.58376 A5 1.78413 -0.00007 0.00087 -0.00102 -0.00015 1.78398 A6 1.99411 0.00004 0.00010 0.00071 0.00082 1.99492 A7 2.13155 0.00001 0.00098 0.00001 0.00099 2.13254 A8 2.04412 0.00000 -0.00014 0.00019 0.00005 2.04418 A9 2.04410 0.00000 -0.00014 0.00018 0.00004 2.04415 A10 1.81060 0.00000 -0.00096 -0.00034 -0.00130 1.80930 A11 2.08710 0.00003 0.00002 0.00013 0.00015 2.08724 A12 2.07368 0.00000 0.00022 0.00039 0.00060 2.07428 A13 1.78416 -0.00007 0.00086 -0.00101 -0.00015 1.78401 A14 1.58557 -0.00005 -0.00049 -0.00086 -0.00136 1.58422 A15 1.99401 0.00004 0.00009 0.00067 0.00076 1.99477 A16 1.81061 0.00000 -0.00096 -0.00034 -0.00130 1.80931 A17 1.58553 -0.00005 -0.00048 -0.00085 -0.00133 1.58420 A18 1.78419 -0.00007 0.00085 -0.00102 -0.00017 1.78402 A19 2.07368 0.00000 0.00020 0.00038 0.00058 2.07426 A20 2.08710 0.00003 0.00003 0.00013 0.00016 2.08726 A21 1.99402 0.00004 0.00009 0.00067 0.00077 1.99478 A22 2.13156 0.00001 0.00096 0.00001 0.00096 2.13252 A23 2.04411 0.00000 -0.00013 0.00019 0.00005 2.04416 A24 2.04413 0.00000 -0.00012 0.00019 0.00006 2.04419 A25 1.81030 -0.00001 -0.00100 -0.00050 -0.00150 1.80881 A26 1.58526 -0.00006 -0.00053 -0.00099 -0.00152 1.58374 A27 1.78417 -0.00007 0.00086 -0.00103 -0.00017 1.78400 A28 2.07380 0.00001 0.00022 0.00045 0.00066 2.07446 A29 2.08721 0.00003 0.00005 0.00018 0.00023 2.08744 A30 1.99409 0.00004 0.00010 0.00072 0.00082 1.99492 A31 1.55630 0.00006 0.00053 0.00100 0.00153 1.55783 A32 1.55633 0.00006 0.00053 0.00099 0.00152 1.55785 A33 1.55607 0.00005 0.00048 0.00085 0.00133 1.55739 A34 1.55602 0.00005 0.00049 0.00086 0.00136 1.55737 D1 -1.11290 -0.00001 -0.00150 -0.00085 -0.00236 -1.11526 D2 1.64261 0.00001 0.00051 0.00031 0.00082 1.64343 D3 0.60986 -0.00009 -0.00266 -0.00218 -0.00484 0.60502 D4 -2.91781 -0.00006 -0.00065 -0.00102 -0.00166 -2.91947 D5 -3.08355 0.00007 -0.00189 0.00069 -0.00119 -3.08474 D6 -0.32803 0.00009 0.00012 0.00186 0.00198 -0.32605 D7 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 D8 2.09417 -0.00001 -0.00010 0.00010 -0.00001 2.09417 D9 -2.18093 0.00000 -0.00002 0.00047 0.00045 -2.18048 D10 -2.09418 0.00001 0.00005 -0.00010 -0.00005 -2.09423 D11 -0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00005 D12 2.00807 0.00002 0.00005 0.00037 0.00042 2.00849 D13 2.18091 0.00000 -0.00003 -0.00047 -0.00050 2.18041 D14 -2.00810 -0.00002 -0.00011 -0.00038 -0.00049 -2.00859 D15 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00006 D16 -1.85329 0.00005 0.00144 0.00107 0.00252 -1.85077 D17 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D18 1.81191 -0.00010 0.00074 -0.00150 -0.00076 1.81114 D19 1.11307 0.00001 0.00153 0.00093 0.00246 1.11552 D20 3.08390 -0.00007 0.00193 -0.00052 0.00141 3.08531 D21 -0.61018 0.00008 0.00261 0.00203 0.00464 -0.60554 D22 -1.64246 -0.00001 -0.00048 -0.00024 -0.00072 -1.64318 D23 0.32838 -0.00009 -0.00007 -0.00169 -0.00177 0.32661 D24 2.91749 0.00005 0.00060 0.00086 0.00146 2.91895 D25 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 D26 -2.09419 0.00002 0.00010 -0.00009 0.00000 -2.09418 D27 2.18093 0.00000 0.00002 -0.00046 -0.00044 2.18049 D28 -2.18094 0.00000 0.00002 0.00047 0.00049 -2.18046 D29 2.00807 0.00002 0.00010 0.00037 0.00047 2.00854 D30 0.00000 0.00000 0.00002 0.00000 0.00003 0.00003 D31 2.09417 -0.00002 -0.00005 0.00010 0.00005 2.09423 D32 0.00000 0.00000 0.00003 0.00000 0.00003 0.00003 D33 -2.00807 -0.00002 -0.00005 -0.00036 -0.00041 -2.00847 D34 1.85379 -0.00003 -0.00137 -0.00083 -0.00219 1.85160 D35 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 D36 -1.81204 0.00010 -0.00075 0.00143 0.00068 -1.81136 D37 -1.11303 -0.00001 -0.00155 -0.00094 -0.00249 -1.11552 D38 1.64251 0.00001 0.00045 0.00022 0.00067 1.64319 D39 0.61016 -0.00007 -0.00262 -0.00202 -0.00464 0.60551 D40 -2.91748 -0.00005 -0.00062 -0.00086 -0.00148 -2.91896 D41 -3.08391 0.00007 -0.00195 0.00053 -0.00142 -3.08534 D42 -0.32837 0.00009 0.00005 0.00169 0.00174 -0.32663 D43 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 D44 -1.85378 0.00003 0.00133 0.00082 0.00215 -1.85163 D45 1.81206 -0.00010 0.00072 -0.00144 -0.00073 1.81133 D46 1.11289 0.00001 0.00153 0.00086 0.00239 1.11528 D47 -0.60984 0.00009 0.00268 0.00218 0.00486 -0.60498 D48 3.08359 -0.00007 0.00192 -0.00071 0.00121 3.08480 D49 -1.64266 -0.00001 -0.00047 -0.00030 -0.00077 -1.64343 D50 2.91780 0.00006 0.00068 0.00103 0.00170 2.91950 D51 0.32805 -0.00009 -0.00009 -0.00186 -0.00195 0.32610 D52 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D53 1.85329 -0.00005 -0.00141 -0.00107 -0.00247 1.85082 D54 -1.81193 0.00010 -0.00070 0.00152 0.00082 -1.81111 D55 -0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00005 D56 0.00000 0.00000 0.00003 0.00000 0.00003 0.00003 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.004834 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-3.786977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098794 -1.220151 0.176288 2 6 0 -1.427469 -0.000172 -0.411643 3 6 0 -1.098326 1.219887 0.176302 4 6 0 1.098042 1.220124 0.176318 5 6 0 1.427472 0.000143 -0.411630 6 6 0 1.099047 -1.219896 0.176315 7 1 0 -1.112894 -1.300893 1.260204 8 1 0 -1.328690 -2.146392 -0.344359 9 1 0 1.113118 -1.300584 1.260235 10 1 0 1.329190 -2.146110 -0.344274 11 1 0 1.112597 1.300827 1.260236 12 1 0 1.327993 2.146398 -0.344256 13 1 0 -1.328461 2.146098 -0.344302 14 1 0 -1.112932 1.300624 1.260217 15 1 0 1.613268 0.000200 -1.486900 16 1 0 -1.613234 -0.000152 -1.486919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393570 0.000000 3 C 2.440038 1.393757 0.000000 4 C 3.283448 2.865838 2.196369 0.000000 5 C 2.866493 2.854941 2.865850 1.393758 0.000000 6 C 2.197841 2.866479 3.283442 2.440021 1.393570 7 H 1.087011 2.141473 2.743973 3.524000 3.307746 8 H 1.087129 2.149546 3.414087 4.182532 3.494076 9 H 2.464542 3.307693 3.523943 2.743916 2.141458 10 H 2.650187 3.494104 4.182556 3.414085 2.149558 11 H 3.524276 3.307523 2.463664 1.087015 2.141509 12 H 4.182572 3.493547 2.648854 1.087133 2.149615 13 H 3.414000 2.149607 1.087133 2.648848 3.493540 14 H 2.743976 2.141522 1.087016 2.463681 3.307564 15 H 3.407452 3.225254 3.406850 2.126022 1.091204 16 H 2.125865 1.091204 2.126012 3.406824 3.225234 6 7 8 9 10 6 C 0.000000 7 H 2.464560 0.000000 8 H 2.650170 1.826489 0.000000 9 H 1.087011 2.226011 3.041799 0.000000 10 H 1.087130 3.041795 2.657880 1.826486 0.000000 11 H 2.743923 3.423705 4.518620 2.601412 3.808246 12 H 3.413993 4.518410 5.048367 3.808182 4.292508 13 H 4.182554 3.808236 4.292491 4.518348 5.048383 14 H 3.524304 2.601517 3.808299 3.423680 4.518664 15 H 2.125874 4.083061 3.816854 3.080413 2.448048 16 H 3.407431 3.080414 2.448011 4.083010 3.816888 11 12 13 14 15 11 H 0.000000 12 H 1.826411 0.000000 13 H 3.041018 2.656454 0.000000 14 H 2.225529 3.041016 1.826407 0.000000 15 H 3.080432 2.448099 3.816305 4.082882 0.000000 16 H 4.082836 3.816303 2.448072 3.080434 3.226502 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 -1.098929 -1.220017 0.176688 2 6 0 -1.427464 -0.000001 -0.411243 3 6 0 -1.098182 1.220021 0.176703 4 6 0 1.098186 1.220007 0.176719 5 6 0 1.427476 -0.000012 -0.411230 6 6 0 1.098912 -1.220014 0.176715 7 1 0 -1.113038 -1.300758 1.260605 8 1 0 -1.328931 -2.146233 -0.343959 9 1 0 1.112974 -1.300704 1.260636 10 1 0 1.328950 -2.146254 -0.343873 11 1 0 1.112750 1.300708 1.260636 12 1 0 1.328243 2.146254 -0.343855 13 1 0 -1.328212 2.146258 -0.343902 14 1 0 -1.112779 1.300759 1.260618 15 1 0 1.613273 0.000023 -1.486500 16 1 0 -1.613229 0.000041 -1.486519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4439008 3.5823470 2.2865651 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3160996593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_Boat_TS_ReOpt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543083056 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000633712 -0.000057465 0.000060553 2 6 0.000203883 -0.000056521 -0.000057561 3 6 -0.000466439 0.000113894 0.000082902 4 6 0.000466220 0.000112024 0.000082778 5 6 -0.000204740 -0.000055635 -0.000056705 6 6 0.000634679 -0.000057599 0.000062895 7 1 0.000167781 0.000044231 -0.000029891 8 1 0.000213041 -0.000022557 -0.000035234 9 1 -0.000167069 0.000043461 -0.000029754 10 1 -0.000214447 -0.000021933 -0.000036638 11 1 -0.000136764 -0.000042947 -0.000028499 12 1 -0.000203433 0.000022458 -0.000033562 13 1 0.000203045 0.000022359 -0.000033269 14 1 0.000137401 -0.000044415 -0.000028815 15 1 0.000048712 0.000000291 0.000040389 16 1 -0.000048158 0.000000352 0.000040411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634679 RMS 0.000187228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171497 RMS 0.000050214 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.14D-06 DEPred=-3.79D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9431D-02 Trust test= 1.89D+00 RLast= 1.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00613 0.00730 0.01262 0.02429 0.02447 Eigenvalues --- 0.03549 0.03583 0.03943 0.04504 0.04505 Eigenvalues --- 0.04614 0.04837 0.05513 0.06155 0.06471 Eigenvalues --- 0.06925 0.06996 0.07736 0.07752 0.07957 Eigenvalues --- 0.08665 0.08951 0.09522 0.11281 0.14693 Eigenvalues --- 0.15190 0.15322 0.19361 0.33388 0.33717 Eigenvalues --- 0.36415 0.36434 0.36625 0.36695 0.36737 Eigenvalues --- 0.36737 0.36738 0.36970 0.40379 0.46154 Eigenvalues --- 0.47802 0.51362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.71353530D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.55106 -2.28056 -1.21103 0.94053 Iteration 1 RMS(Cart)= 0.00198625 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00000784 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63347 0.00001 -0.00089 -0.00023 -0.00113 2.63234 R2 4.15332 0.00017 0.02021 0.00141 0.02161 4.17493 R3 2.05415 -0.00003 -0.00044 0.00014 -0.00030 2.05385 R4 2.05438 -0.00001 -0.00022 -0.00009 -0.00031 2.05407 R5 2.63382 0.00008 -0.00054 0.00006 -0.00048 2.63334 R6 2.06208 -0.00003 -0.00052 0.00041 -0.00012 2.06196 R7 4.15054 0.00009 0.01744 -0.00094 0.01650 4.16703 R8 2.05438 -0.00001 -0.00022 -0.00008 -0.00029 2.05409 R9 2.05416 -0.00003 -0.00043 0.00015 -0.00028 2.05388 R10 2.63382 0.00007 -0.00054 0.00006 -0.00048 2.63334 R11 2.05416 -0.00003 -0.00043 0.00015 -0.00028 2.05388 R12 2.05438 -0.00001 -0.00022 -0.00008 -0.00029 2.05409 R13 2.63347 0.00001 -0.00089 -0.00024 -0.00113 2.63234 R14 2.06208 -0.00003 -0.00053 0.00041 -0.00012 2.06196 R15 2.05415 -0.00003 -0.00044 0.00014 -0.00030 2.05385 R16 2.05438 -0.00001 -0.00022 -0.00008 -0.00031 2.05407 R17 4.20655 -0.00001 0.00493 -0.00071 0.00423 4.21078 R18 4.20564 -0.00003 0.00406 -0.00149 0.00258 4.20822 A1 1.80879 -0.00001 -0.00292 -0.00061 -0.00352 1.80527 A2 2.07448 0.00000 0.00107 0.00062 0.00166 2.07614 A3 2.08742 0.00005 0.00160 0.00044 0.00200 2.08943 A4 1.58376 -0.00005 -0.00373 -0.00052 -0.00425 1.57952 A5 1.78398 -0.00009 -0.00373 -0.00042 -0.00414 1.77984 A6 1.99492 0.00003 0.00284 -0.00026 0.00254 1.99747 A7 2.13254 0.00000 0.00201 -0.00023 0.00177 2.13432 A8 2.04418 0.00000 0.00009 0.00028 0.00037 2.04454 A9 2.04415 0.00000 0.00007 0.00025 0.00033 2.04447 A10 1.80930 0.00000 -0.00241 -0.00017 -0.00258 1.80672 A11 2.08724 0.00005 0.00143 0.00028 0.00168 2.08893 A12 2.07428 -0.00001 0.00087 0.00045 0.00130 2.07559 A13 1.78401 -0.00009 -0.00371 -0.00038 -0.00408 1.77992 A14 1.58422 -0.00003 -0.00328 -0.00013 -0.00341 1.58081 A15 1.99477 0.00003 0.00270 -0.00039 0.00229 1.99706 A16 1.80931 0.00000 -0.00240 -0.00018 -0.00259 1.80673 A17 1.58420 -0.00003 -0.00322 -0.00014 -0.00336 1.58084 A18 1.78402 -0.00010 -0.00377 -0.00037 -0.00413 1.77989 A19 2.07426 -0.00001 0.00085 0.00046 0.00130 2.07556 A20 2.08726 0.00005 0.00145 0.00027 0.00170 2.08895 A21 1.99478 0.00002 0.00269 -0.00039 0.00228 1.99706 A22 2.13252 0.00000 0.00196 -0.00021 0.00175 2.13427 A23 2.04416 0.00000 0.00009 0.00025 0.00033 2.04449 A24 2.04419 0.00000 0.00011 0.00027 0.00037 2.04456 A25 1.80881 -0.00001 -0.00291 -0.00061 -0.00353 1.80528 A26 1.58374 -0.00004 -0.00370 -0.00052 -0.00422 1.57953 A27 1.78400 -0.00009 -0.00380 -0.00040 -0.00420 1.77981 A28 2.07446 0.00000 0.00105 0.00063 0.00166 2.07611 A29 2.08744 0.00005 0.00162 0.00043 0.00201 2.08945 A30 1.99492 0.00003 0.00286 -0.00027 0.00256 1.99748 A31 1.55783 0.00005 0.00373 0.00052 0.00425 1.56208 A32 1.55785 0.00004 0.00370 0.00052 0.00422 1.56206 A33 1.55739 0.00003 0.00322 0.00014 0.00336 1.56075 A34 1.55737 0.00003 0.00328 0.00013 0.00341 1.56079 D1 -1.11526 -0.00001 -0.00439 -0.00087 -0.00526 -1.12052 D2 1.64343 0.00000 0.00207 0.00009 0.00215 1.64558 D3 0.60502 -0.00007 -0.01020 -0.00164 -0.01185 0.59316 D4 -2.91947 -0.00006 -0.00375 -0.00069 -0.00444 -2.92392 D5 -3.08474 0.00008 0.00159 -0.00013 0.00147 -3.08327 D6 -0.32605 0.00010 0.00804 0.00083 0.00888 -0.31717 D7 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 D8 2.09417 -0.00002 -0.00044 0.00043 -0.00002 2.09415 D9 -2.18048 -0.00001 0.00115 -0.00002 0.00112 -2.17936 D10 -2.09423 0.00002 0.00038 -0.00038 0.00000 -2.09423 D11 -0.00005 0.00000 -0.00004 0.00003 -0.00001 -0.00006 D12 2.00849 0.00001 0.00156 -0.00042 0.00113 2.00962 D13 2.18041 0.00001 -0.00119 0.00006 -0.00112 2.17928 D14 -2.00859 -0.00001 -0.00161 0.00047 -0.00113 -2.00973 D15 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00005 D16 -1.85077 0.00004 0.00536 0.00088 0.00624 -1.84453 D17 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 D18 1.81114 -0.00012 -0.00550 -0.00075 -0.00625 1.80489 D19 1.11552 0.00002 0.00464 0.00108 0.00572 1.12124 D20 3.08531 -0.00008 -0.00103 0.00062 -0.00042 3.08490 D21 -0.60554 0.00006 0.00969 0.00119 0.01088 -0.59466 D22 -1.64318 0.00000 -0.00182 0.00012 -0.00170 -1.64488 D23 0.32661 -0.00009 -0.00749 -0.00034 -0.00784 0.31878 D24 2.91895 0.00004 0.00323 0.00023 0.00346 2.92241 D25 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00003 D26 -2.09418 0.00002 0.00045 -0.00043 0.00003 -2.09415 D27 2.18049 0.00001 -0.00109 0.00005 -0.00103 2.17946 D28 -2.18046 -0.00001 0.00116 -0.00008 0.00107 -2.17939 D29 2.00854 0.00001 0.00157 -0.00050 0.00108 2.00962 D30 0.00003 0.00000 0.00003 -0.00002 0.00001 0.00004 D31 2.09423 -0.00002 -0.00038 0.00039 0.00001 2.09423 D32 0.00003 0.00000 0.00003 -0.00002 0.00001 0.00005 D33 -2.00847 -0.00001 -0.00151 0.00046 -0.00105 -2.00953 D34 1.85160 -0.00002 -0.00455 -0.00019 -0.00474 1.84686 D35 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D36 -1.81136 0.00012 0.00527 0.00054 0.00583 -1.80554 D37 -1.11552 -0.00002 -0.00469 -0.00107 -0.00576 -1.12128 D38 1.64319 0.00000 0.00173 -0.00010 0.00163 1.64482 D39 0.60551 -0.00006 -0.00967 -0.00119 -0.01086 0.59465 D40 -2.91896 -0.00004 -0.00326 -0.00022 -0.00348 -2.92244 D41 -3.08534 0.00008 0.00104 -0.00062 0.00043 -3.08491 D42 -0.32663 0.00009 0.00745 0.00036 0.00782 -0.31881 D43 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 D44 -1.85163 0.00002 0.00448 0.00022 0.00470 -1.84693 D45 1.81133 -0.00011 -0.00534 -0.00051 -0.00586 1.80547 D46 1.11528 0.00001 0.00443 0.00086 0.00528 1.12056 D47 -0.60498 0.00007 0.01021 0.00163 0.01185 -0.59313 D48 3.08480 -0.00009 -0.00163 0.00013 -0.00151 3.08329 D49 -1.64343 0.00000 -0.00198 -0.00011 -0.00209 -1.64552 D50 2.91950 0.00006 0.00380 0.00066 0.00447 2.92397 D51 0.32610 -0.00010 -0.00804 -0.00084 -0.00889 0.31721 D52 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 D53 1.85082 -0.00004 -0.00530 -0.00091 -0.00622 1.84459 D54 -1.81111 0.00012 0.00559 0.00070 0.00631 -1.80480 D55 -0.00005 0.00000 -0.00004 0.00003 -0.00001 -0.00006 D56 0.00003 0.00000 0.00003 -0.00002 0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.010818 0.001800 NO RMS Displacement 0.001987 0.001200 NO Predicted change in Energy=-5.048172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104507 -1.220380 0.176740 2 6 0 -1.428268 -0.000201 -0.412085 3 6 0 -1.102688 1.220104 0.176728 4 6 0 1.102410 1.220335 0.176770 5 6 0 1.428278 0.000117 -0.412066 6 6 0 1.104771 -1.220119 0.176782 7 1 0 -1.113996 -1.300528 1.260592 8 1 0 -1.329960 -2.147001 -0.344835 9 1 0 1.114251 -1.300204 1.260638 10 1 0 1.330426 -2.146717 -0.344746 11 1 0 1.113297 1.300459 1.260626 12 1 0 1.327948 2.147014 -0.344687 13 1 0 -1.328440 2.146707 -0.344773 14 1 0 -1.113595 1.300277 1.260578 15 1 0 1.614465 0.000224 -1.487205 16 1 0 -1.614466 -0.000137 -1.487224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392973 0.000000 3 C 2.440484 1.393502 0.000000 4 C 3.290528 2.870677 2.205098 0.000000 5 C 2.872509 2.856545 2.870685 1.393502 0.000000 6 C 2.209278 2.872499 3.290526 2.440455 1.392973 7 H 1.086853 2.141838 2.743807 3.527304 3.309474 8 H 1.086967 2.150102 3.414832 4.186580 3.496071 9 H 2.470647 3.309444 3.527270 2.743725 2.141819 10 H 2.656868 3.496063 4.186581 3.414822 2.150117 11 H 3.528185 3.308962 2.468173 1.086868 2.141962 12 H 4.186654 3.494539 2.653117 1.086977 2.150296 13 H 3.414586 2.150281 1.086977 2.653149 3.494548 14 H 2.743811 2.141977 1.086866 2.468139 3.308969 15 H 3.413415 3.227090 3.411700 2.125955 1.091141 16 H 2.125518 1.091142 2.125944 3.411721 3.227112 6 7 8 9 10 6 C 0.000000 7 H 2.470635 0.000000 8 H 2.656899 1.827719 0.000000 9 H 1.086853 2.228247 3.044467 0.000000 10 H 1.086966 3.044396 2.660386 1.827724 0.000000 11 H 2.743739 3.424320 4.520176 2.600663 3.808856 12 H 3.414575 4.519465 5.050054 3.808681 4.293732 13 H 4.186651 3.808755 4.293708 4.519433 5.050055 14 H 3.528195 2.600806 3.808923 3.424296 4.520185 15 H 2.125530 4.084954 3.819061 3.080904 2.448520 16 H 3.413433 3.080906 2.448473 4.084951 3.819091 11 12 13 14 15 11 H 0.000000 12 H 1.827501 0.000000 13 H 3.042288 2.656388 0.000000 14 H 2.226892 3.042199 1.827499 0.000000 15 H 3.080967 2.448703 3.817490 4.084454 0.000000 16 H 4.084473 3.817519 2.448661 3.080968 3.228932 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 -1.104649 -1.220233 0.177041 2 6 0 -1.428266 -0.000016 -0.411785 3 6 0 -1.102542 1.220250 0.177028 4 6 0 1.102556 1.220222 0.177071 5 6 0 1.428280 -0.000034 -0.411766 6 6 0 1.104630 -1.220232 0.177082 7 1 0 -1.114147 -1.300380 1.260893 8 1 0 -1.330211 -2.146828 -0.344535 9 1 0 1.114101 -1.300318 1.260939 10 1 0 1.330176 -2.146857 -0.344445 11 1 0 1.113452 1.300345 1.260926 12 1 0 1.328203 2.146874 -0.344386 13 1 0 -1.328185 2.146880 -0.344472 14 1 0 -1.113440 1.300425 1.260878 15 1 0 1.614467 0.000051 -1.486905 16 1 0 -1.614464 0.000070 -1.486923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417143 3.5663200 2.2799326 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1318880140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_Boat_TS_ReOpt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000002 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093659 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000259739 0.000125815 -0.000050722 2 6 -0.000034963 -0.000157613 0.000016090 3 6 0.000208690 0.000029338 0.000010763 4 6 -0.000207235 0.000030483 0.000009447 5 6 0.000031647 -0.000157428 0.000018250 6 6 0.000259897 0.000125508 -0.000051737 7 1 0.000078820 -0.000007049 -0.000007868 8 1 0.000049248 -0.000024551 0.000010957 9 1 -0.000078828 -0.000008860 -0.000007984 10 1 -0.000048237 -0.000024337 0.000010508 11 1 0.000004318 0.000008930 -0.000006180 12 1 -0.000020093 0.000023990 0.000016470 13 1 0.000021128 0.000024496 0.000017004 14 1 -0.000005701 0.000007828 -0.000005148 15 1 -0.000003262 0.000001670 0.000009955 16 1 0.000004310 0.000001778 0.000010193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259897 RMS 0.000083506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114480 RMS 0.000029009 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.06D-05 DEPred=-5.05D-06 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 8.4853D-01 1.4468D-01 Trust test= 2.10D+00 RLast= 4.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00612 0.00688 0.01264 0.02356 0.02442 Eigenvalues --- 0.03256 0.03566 0.03620 0.03924 0.04482 Eigenvalues --- 0.04503 0.04813 0.05513 0.06095 0.06642 Eigenvalues --- 0.06933 0.07004 0.07756 0.07792 0.07960 Eigenvalues --- 0.08561 0.08701 0.09112 0.11265 0.14741 Eigenvalues --- 0.15218 0.15297 0.19453 0.33394 0.33724 Eigenvalues --- 0.36434 0.36502 0.36673 0.36697 0.36737 Eigenvalues --- 0.36737 0.36738 0.36998 0.40365 0.46159 Eigenvalues --- 0.47984 0.50985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.65914434D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94135 0.47671 -0.43561 -0.11862 0.13617 Iteration 1 RMS(Cart)= 0.00032569 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 -0.00011 -0.00003 -0.00030 -0.00032 2.63201 R2 4.17493 0.00011 0.00120 0.00196 0.00316 4.17809 R3 2.05385 -0.00001 -0.00004 -0.00001 -0.00005 2.05380 R4 2.05407 0.00001 -0.00002 -0.00001 -0.00003 2.05404 R5 2.63334 0.00008 -0.00001 0.00011 0.00010 2.63344 R6 2.06196 -0.00001 -0.00007 0.00002 -0.00004 2.06192 R7 4.16703 -0.00011 0.00110 -0.00132 -0.00022 4.16681 R8 2.05409 0.00001 -0.00002 0.00000 -0.00002 2.05407 R9 2.05388 0.00000 -0.00004 0.00000 -0.00004 2.05384 R10 2.63334 0.00008 -0.00001 0.00011 0.00010 2.63344 R11 2.05388 0.00000 -0.00004 0.00000 -0.00004 2.05384 R12 2.05409 0.00001 -0.00002 0.00000 -0.00002 2.05407 R13 2.63234 -0.00011 -0.00003 -0.00030 -0.00032 2.63201 R14 2.06196 -0.00001 -0.00007 0.00003 -0.00004 2.06192 R15 2.05385 -0.00001 -0.00004 -0.00001 -0.00005 2.05380 R16 2.05407 0.00001 -0.00002 -0.00001 -0.00003 2.05404 R17 4.21078 -0.00001 0.00012 -0.00005 0.00008 4.21086 R18 4.20822 -0.00004 0.00009 -0.00112 -0.00103 4.20719 A1 1.80527 0.00000 -0.00007 -0.00038 -0.00045 1.80482 A2 2.07614 0.00001 0.00002 0.00024 0.00025 2.07640 A3 2.08943 0.00002 0.00016 0.00035 0.00051 2.08993 A4 1.57952 -0.00003 -0.00026 -0.00049 -0.00075 1.57877 A5 1.77984 -0.00002 -0.00060 -0.00015 -0.00075 1.77909 A6 1.99747 -0.00001 0.00031 -0.00008 0.00022 1.99769 A7 2.13432 -0.00003 0.00004 -0.00004 0.00000 2.13432 A8 2.04454 0.00001 0.00002 0.00006 0.00008 2.04463 A9 2.04447 0.00001 0.00002 0.00003 0.00005 2.04452 A10 1.80672 0.00002 -0.00005 0.00023 0.00017 1.80689 A11 2.08893 0.00002 0.00016 0.00014 0.00029 2.08922 A12 2.07559 -0.00002 0.00001 0.00001 0.00001 2.07560 A13 1.77992 -0.00002 -0.00060 -0.00010 -0.00070 1.77923 A14 1.58081 0.00002 -0.00025 0.00005 -0.00019 1.58061 A15 1.99706 -0.00001 0.00031 -0.00026 0.00005 1.99711 A16 1.80673 0.00002 -0.00005 0.00022 0.00017 1.80690 A17 1.58084 0.00002 -0.00024 0.00005 -0.00020 1.58064 A18 1.77989 -0.00002 -0.00060 -0.00009 -0.00069 1.77920 A19 2.07556 -0.00002 0.00001 0.00001 0.00002 2.07558 A20 2.08895 0.00002 0.00016 0.00013 0.00028 2.08923 A21 1.99706 -0.00001 0.00031 -0.00026 0.00005 1.99711 A22 2.13427 -0.00003 0.00004 -0.00002 0.00002 2.13428 A23 2.04449 0.00001 0.00002 0.00002 0.00004 2.04453 A24 2.04456 0.00001 0.00002 0.00006 0.00007 2.04464 A25 1.80528 0.00000 -0.00007 -0.00038 -0.00045 1.80482 A26 1.57953 -0.00003 -0.00026 -0.00049 -0.00075 1.57878 A27 1.77981 -0.00002 -0.00061 -0.00014 -0.00074 1.77906 A28 2.07611 0.00001 0.00002 0.00025 0.00026 2.07638 A29 2.08945 0.00002 0.00016 0.00034 0.00050 2.08995 A30 1.99748 -0.00001 0.00032 -0.00009 0.00022 1.99770 A31 1.56208 0.00003 0.00026 0.00049 0.00075 1.56283 A32 1.56206 0.00003 0.00026 0.00049 0.00075 1.56281 A33 1.56075 -0.00002 0.00024 -0.00005 0.00020 1.56095 A34 1.56079 -0.00002 0.00025 -0.00005 0.00019 1.56098 D1 -1.12052 0.00001 -0.00011 -0.00004 -0.00014 -1.12066 D2 1.64558 0.00000 0.00012 0.00013 0.00025 1.64583 D3 0.59316 -0.00002 -0.00045 -0.00076 -0.00122 0.59194 D4 -2.92392 -0.00003 -0.00023 -0.00060 -0.00083 -2.92474 D5 -3.08327 0.00002 0.00062 0.00025 0.00087 -3.08241 D6 -0.31717 0.00002 0.00084 0.00041 0.00126 -0.31591 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 2.09415 0.00000 -0.00006 0.00007 0.00001 2.09415 D9 -2.17936 -0.00001 0.00013 -0.00015 -0.00003 -2.17939 D10 -2.09423 0.00000 0.00006 -0.00004 0.00002 -2.09421 D11 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 D12 2.00962 -0.00002 0.00019 -0.00020 -0.00001 2.00961 D13 2.17928 0.00002 -0.00012 0.00017 0.00005 2.17934 D14 -2.00973 0.00002 -0.00018 0.00024 0.00005 -2.00967 D15 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 D16 -1.84453 0.00002 0.00023 0.00067 0.00090 -1.84363 D17 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D18 1.80489 -0.00003 -0.00075 -0.00042 -0.00117 1.80373 D19 1.12124 0.00000 0.00011 0.00034 0.00045 1.12169 D20 3.08490 0.00000 -0.00060 0.00044 -0.00016 3.08474 D21 -0.59466 -0.00003 0.00043 0.00014 0.00057 -0.59408 D22 -1.64488 0.00001 -0.00011 0.00016 0.00005 -1.64483 D23 0.31878 0.00001 -0.00082 0.00027 -0.00056 0.31822 D24 2.92241 -0.00002 0.00021 -0.00003 0.00017 2.92259 D25 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D26 -2.09415 0.00001 0.00006 -0.00007 0.00000 -2.09416 D27 2.17946 0.00002 -0.00012 0.00019 0.00007 2.17953 D28 -2.17939 -0.00002 0.00012 -0.00022 -0.00010 -2.17948 D29 2.00962 -0.00001 0.00018 -0.00028 -0.00009 2.00952 D30 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D31 2.09423 -0.00001 -0.00007 0.00005 -0.00002 2.09421 D32 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00003 D33 -2.00953 0.00001 -0.00019 0.00025 0.00006 -2.00947 D34 1.84686 0.00003 -0.00020 0.00030 0.00010 1.84696 D35 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D36 -1.80554 0.00002 0.00074 0.00013 0.00087 -1.80467 D37 -1.12128 0.00000 -0.00012 -0.00033 -0.00044 -1.12172 D38 1.64482 -0.00001 0.00011 -0.00015 -0.00004 1.64478 D39 0.59465 0.00003 -0.00043 -0.00014 -0.00057 0.59408 D40 -2.92244 0.00002 -0.00021 0.00004 -0.00017 -2.92260 D41 -3.08491 0.00000 0.00060 -0.00044 0.00016 -3.08474 D42 -0.31881 -0.00001 0.00082 -0.00026 0.00057 -0.31824 D43 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D44 -1.84693 -0.00003 0.00020 -0.00028 -0.00008 -1.84701 D45 1.80547 -0.00002 -0.00074 -0.00010 -0.00084 1.80462 D46 1.12056 -0.00001 0.00010 0.00003 0.00013 1.12069 D47 -0.59313 0.00002 0.00045 0.00076 0.00121 -0.59193 D48 3.08329 -0.00002 -0.00063 -0.00025 -0.00088 3.08241 D49 -1.64552 0.00000 -0.00012 -0.00015 -0.00026 -1.64579 D50 2.92397 0.00003 0.00023 0.00058 0.00081 2.92478 D51 0.31721 -0.00002 -0.00085 -0.00042 -0.00128 0.31593 D52 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D53 1.84459 -0.00002 -0.00023 -0.00069 -0.00092 1.84367 D54 -1.80480 0.00003 0.00075 0.00038 0.00114 -1.80367 D55 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 D56 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001581 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-5.086991D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.2093 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,8) 1.087 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 -DE/DX = 0.0001 ! ! R6 R(2,16) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2051 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3935 -DE/DX = 0.0001 ! ! R11 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,12) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.393 -DE/DX = -0.0001 ! ! R14 R(5,15) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,10) 1.087 -DE/DX = 0.0 ! ! R17 R(7,9) 2.2282 -DE/DX = 0.0 ! ! R18 R(11,14) 2.2269 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4342 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9543 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.7153 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.4997 -DE/DX = 0.0 ! ! A5 A(6,1,8) 101.9773 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.4466 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2873 -DE/DX = 0.0 ! ! A8 A(1,2,16) 117.1438 -DE/DX = 0.0 ! ! A9 A(3,2,16) 117.1398 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5174 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6868 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9223 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9822 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5735 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4232 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5178 -DE/DX = 0.0 ! ! A17 A(3,4,11) 90.5755 -DE/DX = 0.0 ! ! A18 A(3,4,12) 101.9801 -DE/DX = 0.0 ! ! A19 A(5,4,11) 118.9207 -DE/DX = 0.0 ! ! A20 A(5,4,12) 119.6881 -DE/DX = 0.0 ! ! A21 A(11,4,12) 114.4233 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2846 -DE/DX = 0.0 ! ! A23 A(4,5,15) 117.1408 -DE/DX = 0.0 ! ! A24 A(6,5,15) 117.1449 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4347 -DE/DX = 0.0 ! ! A26 A(1,6,9) 90.5003 -DE/DX = 0.0 ! ! A27 A(1,6,10) 101.9754 -DE/DX = 0.0 ! ! A28 A(5,6,9) 118.9525 -DE/DX = 0.0 ! ! A29 A(5,6,10) 119.7168 -DE/DX = 0.0 ! ! A30 A(9,6,10) 114.4471 -DE/DX = 0.0 ! ! A31 A(1,7,9) 89.5003 -DE/DX = 0.0 ! ! A32 A(6,9,7) 89.4997 -DE/DX = 0.0 ! ! A33 A(4,11,14) 89.4245 -DE/DX = 0.0 ! ! A34 A(3,14,11) 89.4266 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.2011 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 94.285 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 33.9858 -DE/DX = 0.0 ! ! D4 D(7,1,2,16) -167.5281 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -176.6586 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) -18.1725 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) 119.9857 -DE/DX = 0.0 ! ! D9 D(2,1,6,10) -124.8681 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -119.9906 -DE/DX = 0.0 ! ! D11 D(7,1,6,9) -0.0032 -DE/DX = 0.0 ! ! D12 D(7,1,6,10) 115.143 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 124.8638 -DE/DX = 0.0 ! ! D14 D(8,1,6,9) -115.1488 -DE/DX = 0.0 ! ! D15 D(8,1,6,10) -0.0027 -DE/DX = 0.0 ! ! D16 D(2,1,7,9) -105.6836 -DE/DX = 0.0 ! ! D17 D(6,1,7,9) 0.0016 -DE/DX = 0.0 ! ! D18 D(8,1,7,9) 103.4126 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 64.2423 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) 176.7515 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) -34.0713 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -94.2446 -DE/DX = 0.0 ! ! D23 D(16,2,3,13) 18.2646 -DE/DX = 0.0 ! ! D24 D(16,2,3,14) 167.4418 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0017 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) -119.9862 -DE/DX = 0.0 ! ! D27 D(2,3,4,12) 124.8737 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) -124.8696 -DE/DX = 0.0 ! ! D29 D(13,3,4,11) 115.1425 -DE/DX = 0.0 ! ! D30 D(13,3,4,12) 0.0024 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 119.9906 -DE/DX = 0.0 ! ! D32 D(14,3,4,11) 0.0027 -DE/DX = 0.0 ! ! D33 D(14,3,4,12) -115.1374 -DE/DX = 0.0 ! ! D34 D(2,3,14,11) 105.8173 -DE/DX = 0.0 ! ! D35 D(4,3,14,11) -0.0013 -DE/DX = 0.0 ! ! D36 D(13,3,14,11) -103.4496 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -64.2447 -DE/DX = 0.0 ! ! D38 D(3,4,5,15) 94.241 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) 34.071 -DE/DX = 0.0 ! ! D40 D(11,4,5,15) -167.4433 -DE/DX = 0.0 ! ! D41 D(12,4,5,6) -176.7521 -DE/DX = 0.0 ! ! D42 D(12,4,5,15) -18.2665 -DE/DX = 0.0 ! ! D43 D(3,4,11,14) -0.0013 -DE/DX = 0.0 ! ! D44 D(5,4,11,14) -105.8213 -DE/DX = 0.0 ! ! D45 D(12,4,11,14) 103.4456 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 64.2034 -DE/DX = 0.0 ! ! D47 D(4,5,6,9) -33.9841 -DE/DX = 0.0 ! ! D48 D(4,5,6,10) 176.6596 -DE/DX = 0.0 ! ! D49 D(15,5,6,1) -94.2814 -DE/DX = 0.0 ! ! D50 D(15,5,6,9) 167.5311 -DE/DX = 0.0 ! ! D51 D(15,5,6,10) 18.1748 -DE/DX = 0.0 ! ! D52 D(1,6,9,7) 0.0016 -DE/DX = 0.0 ! ! D53 D(5,6,9,7) 105.6875 -DE/DX = 0.0 ! ! D54 D(10,6,9,7) -103.4077 -DE/DX = 0.0 ! ! D55 D(1,7,9,6) -0.0032 -DE/DX = 0.0 ! ! D56 D(4,11,14,3) 0.0027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104507 -1.220380 0.176740 2 6 0 -1.428268 -0.000201 -0.412085 3 6 0 -1.102688 1.220104 0.176728 4 6 0 1.102410 1.220335 0.176770 5 6 0 1.428278 0.000117 -0.412066 6 6 0 1.104771 -1.220119 0.176782 7 1 0 -1.113996 -1.300528 1.260592 8 1 0 -1.329960 -2.147001 -0.344835 9 1 0 1.114251 -1.300204 1.260638 10 1 0 1.330426 -2.146717 -0.344746 11 1 0 1.113297 1.300459 1.260626 12 1 0 1.327948 2.147014 -0.344687 13 1 0 -1.328440 2.146707 -0.344773 14 1 0 -1.113595 1.300277 1.260578 15 1 0 1.614465 0.000224 -1.487205 16 1 0 -1.614466 -0.000137 -1.487224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392973 0.000000 3 C 2.440484 1.393502 0.000000 4 C 3.290528 2.870677 2.205098 0.000000 5 C 2.872509 2.856545 2.870685 1.393502 0.000000 6 C 2.209278 2.872499 3.290526 2.440455 1.392973 7 H 1.086853 2.141838 2.743807 3.527304 3.309474 8 H 1.086967 2.150102 3.414832 4.186580 3.496071 9 H 2.470647 3.309444 3.527270 2.743725 2.141819 10 H 2.656868 3.496063 4.186581 3.414822 2.150117 11 H 3.528185 3.308962 2.468173 1.086868 2.141962 12 H 4.186654 3.494539 2.653117 1.086977 2.150296 13 H 3.414586 2.150281 1.086977 2.653149 3.494548 14 H 2.743811 2.141977 1.086866 2.468139 3.308969 15 H 3.413415 3.227090 3.411700 2.125955 1.091141 16 H 2.125518 1.091142 2.125944 3.411721 3.227112 6 7 8 9 10 6 C 0.000000 7 H 2.470635 0.000000 8 H 2.656899 1.827719 0.000000 9 H 1.086853 2.228247 3.044467 0.000000 10 H 1.086966 3.044396 2.660386 1.827724 0.000000 11 H 2.743739 3.424320 4.520176 2.600663 3.808856 12 H 3.414575 4.519465 5.050054 3.808681 4.293732 13 H 4.186651 3.808755 4.293708 4.519433 5.050055 14 H 3.528195 2.600806 3.808923 3.424296 4.520185 15 H 2.125530 4.084954 3.819061 3.080904 2.448520 16 H 3.413433 3.080906 2.448473 4.084951 3.819091 11 12 13 14 15 11 H 0.000000 12 H 1.827501 0.000000 13 H 3.042288 2.656388 0.000000 14 H 2.226892 3.042199 1.827499 0.000000 15 H 3.080967 2.448703 3.817490 4.084454 0.000000 16 H 4.084473 3.817519 2.448661 3.080968 3.228932 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 -1.104649 -1.220233 0.177041 2 6 0 -1.428266 -0.000016 -0.411785 3 6 0 -1.102542 1.220250 0.177028 4 6 0 1.102556 1.220222 0.177071 5 6 0 1.428280 -0.000034 -0.411766 6 6 0 1.104630 -1.220232 0.177082 7 1 0 -1.114147 -1.300380 1.260893 8 1 0 -1.330211 -2.146828 -0.344535 9 1 0 1.114101 -1.300318 1.260939 10 1 0 1.330176 -2.146857 -0.344445 11 1 0 1.113452 1.300345 1.260926 12 1 0 1.328203 2.146874 -0.344386 13 1 0 -1.328185 2.146880 -0.344472 14 1 0 -1.113440 1.300425 1.260878 15 1 0 1.614467 0.000051 -1.486905 16 1 0 -1.614464 0.000070 -1.486923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417143 3.5663200 2.2799326 ********************************************************************** 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 -- -10.18449 -10.18449 -10.18437 -10.18437 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79546 -0.75758 -0.68435 -0.63892 Alpha occ. eigenvalues -- -0.56253 -0.52547 -0.47612 -0.44914 -0.43516 Alpha occ. eigenvalues -- -0.39889 -0.37903 -0.36752 -0.35435 -0.34035 Alpha occ. eigenvalues -- -0.33400 -0.22864 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00831 0.09664 0.11583 0.12933 Alpha virt. eigenvalues -- 0.13489 0.14030 0.17732 0.18746 0.19103 Alpha virt. eigenvalues -- 0.19572 0.23225 0.23460 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36263 0.40850 0.48514 0.49950 0.54636 Alpha virt. eigenvalues -- 0.55116 0.55850 0.58265 0.60934 0.62016 Alpha virt. eigenvalues -- 0.64531 0.64818 0.67156 0.70470 0.72794 Alpha virt. eigenvalues -- 0.78196 0.79580 0.83958 0.85407 0.87102 Alpha virt. eigenvalues -- 0.87695 0.88166 0.89972 0.91135 0.92632 Alpha virt. eigenvalues -- 0.94158 0.95462 0.98035 1.01379 1.09276 Alpha virt. eigenvalues -- 1.13656 1.21535 1.21875 1.27805 1.42527 Alpha virt. eigenvalues -- 1.53002 1.53071 1.53244 1.60712 1.64514 Alpha virt. eigenvalues -- 1.73600 1.78205 1.81268 1.86677 1.89343 Alpha virt. eigenvalues -- 1.96338 2.01957 2.05466 2.05812 2.06370 Alpha virt. eigenvalues -- 2.07085 2.13687 2.17983 2.25892 2.25996 Alpha virt. eigenvalues -- 2.30117 2.31356 2.35474 2.50918 2.51909 Alpha virt. eigenvalues -- 2.56658 2.58141 2.76015 2.81135 2.85095 Alpha virt. eigenvalues -- 2.89326 4.11772 4.27094 4.29056 4.38714 Alpha virt. eigenvalues -- 4.42737 4.53576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092290 0.567214 -0.042826 -0.021155 -0.023215 0.106904 2 C 0.567214 4.723847 0.565912 -0.023396 -0.041585 -0.023216 3 C -0.042826 0.565912 5.092708 0.108428 -0.023395 -0.021155 4 C -0.021155 -0.023396 0.108428 5.092710 0.565910 -0.042825 5 C -0.023215 -0.041585 -0.023395 0.565910 4.723851 0.567213 6 C 0.106904 -0.023216 -0.021155 -0.042825 0.567213 5.092288 7 H 0.370470 -0.035425 -0.008944 0.001178 -0.001343 -0.012993 8 H 0.364839 -0.025878 0.005213 0.000206 0.000371 -0.007085 9 H -0.012993 -0.001343 0.001178 -0.008946 -0.035426 0.370470 10 H -0.007086 0.000371 0.000206 0.005213 -0.025878 0.364840 11 H 0.001182 -0.001335 -0.013146 0.370440 -0.035390 -0.008934 12 H 0.000207 0.000375 -0.007243 0.364828 -0.025889 0.005212 13 H 0.005212 -0.025889 0.364828 -0.007242 0.000375 0.000207 14 H -0.008933 -0.035390 0.370441 -0.013146 -0.001335 0.001182 15 H 0.000337 -0.001128 0.000342 -0.054260 0.377108 -0.054217 16 H -0.054218 0.377107 -0.054261 0.000342 -0.001128 0.000337 7 8 9 10 11 12 1 C 0.370470 0.364839 -0.012993 -0.007086 0.001182 0.000207 2 C -0.035425 -0.025878 -0.001343 0.000371 -0.001335 0.000375 3 C -0.008944 0.005213 0.001178 0.000206 -0.013146 -0.007243 4 C 0.001178 0.000206 -0.008946 0.005213 0.370440 0.364828 5 C -0.001343 0.000371 -0.035426 -0.025878 -0.035390 -0.025889 6 C -0.012993 -0.007085 0.370470 0.364840 -0.008934 0.005212 7 H 0.575595 -0.041557 -0.003818 0.000851 -0.000173 -0.000008 8 H -0.041557 0.567516 0.000851 -0.001456 -0.000008 -0.000002 9 H -0.003818 0.000851 0.575597 -0.041556 0.005000 -0.000054 10 H 0.000851 -0.001456 -0.041556 0.567514 -0.000054 -0.000209 11 H -0.000173 -0.000008 0.005000 -0.000054 0.575604 -0.041505 12 H -0.000008 -0.000002 -0.000054 -0.000209 -0.041505 0.567564 13 H -0.000054 -0.000209 -0.000008 -0.000002 0.000865 -0.001476 14 H 0.004999 -0.000054 -0.000173 -0.000008 -0.003865 0.000865 15 H -0.000051 0.000054 0.005754 -0.007051 0.005749 -0.007036 16 H 0.005754 -0.007052 -0.000051 0.000054 -0.000052 0.000054 13 14 15 16 1 C 0.005212 -0.008933 0.000337 -0.054218 2 C -0.025889 -0.035390 -0.001128 0.377107 3 C 0.364828 0.370441 0.000342 -0.054261 4 C -0.007242 -0.013146 -0.054260 0.000342 5 C 0.000375 -0.001335 0.377108 -0.001128 6 C 0.000207 0.001182 -0.054217 0.000337 7 H -0.000054 0.004999 -0.000051 0.005754 8 H -0.000209 -0.000054 0.000054 -0.007052 9 H -0.000008 -0.000173 0.005754 -0.000051 10 H -0.000002 -0.000008 -0.007051 0.000054 11 H 0.000865 -0.003865 0.005749 -0.000052 12 H -0.001476 0.000865 -0.007036 0.000054 13 H 0.567566 -0.041505 0.000054 -0.007037 14 H -0.041505 0.575603 -0.000052 0.005749 15 H 0.000054 -0.000052 0.617651 -0.000314 16 H -0.007037 0.005749 -0.000314 0.617655 Mulliken charges: 1 1 C -0.338231 2 C -0.020245 3 C -0.338286 4 C -0.338285 5 C -0.020244 6 C -0.338228 7 H 0.145517 8 H 0.144248 9 H 0.145516 10 H 0.144250 11 H 0.145619 12 H 0.144315 13 H 0.144313 14 H 0.145620 15 H 0.117060 16 H 0.117059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048466 2 C 0.096815 3 C -0.048352 4 C -0.048351 5 C 0.096816 6 C -0.048462 Electronic spatial extent (au): = 605.6290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0019 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4774 YY= -35.5724 ZZ= -35.6103 XY= 0.0001 XZ= 0.0000 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5907 YY= 2.3143 ZZ= 2.2764 XY= 0.0001 XZ= 0.0000 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0061 ZZZ= 1.2150 XYY= 0.0000 XXY= 0.0035 XXZ= -2.5232 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5468 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.2159 YYYY= -319.1857 ZZZZ= -94.8369 XXXY= 0.0004 XXXZ= -0.0027 YYYX= 0.0001 YYYZ= -0.0010 ZZZX= -0.0025 ZZZY= -0.0012 XXYY= -119.4693 XXZZ= -79.0247 YYZZ= -70.2674 XXYZ= 0.0043 YYXZ= -0.0008 ZZXY= 0.0001 N-N= 2.251318880140D+02 E-N=-9.924112138410D+02 KE= 2.321690394922D+02 1\1\GINC-DYN1192-181\FOpt\RB3LYP\6-31G(d)\C6H10\OA1811\22-Oct-2013\0\\ # opt freq rb3lyp/6-31g(d) geom=connectivity\\Boat TS Re-opt&freq\\0,1 \C,-1.1045072729,-1.2203800061,0.1767403979\C,-1.4282677713,-0.0002009 77,-0.4120854086\C,-1.1026879702,1.2201036539,0.1767278196\C,1.1024098 424,1.2203348611,0.1767701716\C,1.4282776825,0.0001173407,-0.412066407 3\C,1.104771192,-1.2201186708,0.1767815922\H,-1.1139958746,-1.30052819 84,1.260592354\H,-1.3299603351,-2.14700115,-0.3448352961\H,1.114251427 4,-1.3002040053,1.2606384041\H,1.3304260932,-2.1467168209,-0.344745908 9\H,1.1132965006,1.3004591846,1.2606258676\H,1.3279484151,2.1470140164 ,-0.3446869131\H,-1.3284395407,2.1467068098,-0.3447727558\H,-1.1135952 673,1.3002774027,1.2605778122\H,1.6144652016,0.0002243313,-1.487205197 8\H,-1.6144663228,-0.0001367718,-1.4872235315\\Version=EM64M-G09RevD.0 1\State=1-A\HF=-234.5430937\RMSD=5.211e-09\RMSF=8.351e-05\Dipole=0.000 0033,0.0007542,0.0240636\Quadrupole=-3.4130563,1.720592,1.6924643,-0.0 00564,0.0000042,-0.0010154\PG=C01 [X(C6H10)]\\@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 5 minutes 20.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 14:39:37 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=1,140=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "OJA_Boat_TS_ReOpt_freq.chk" ------------------- Boat TS Re-opt&freq ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1045072729,-1.2203800061,0.1767403979 C,0,-1.4282677713,-0.000200977,-0.4120854086 C,0,-1.1026879702,1.2201036539,0.1767278196 C,0,1.1024098424,1.2203348611,0.1767701716 C,0,1.4282776825,0.0001173407,-0.4120664073 C,0,1.104771192,-1.2201186708,0.1767815922 H,0,-1.1139958746,-1.3005281984,1.260592354 H,0,-1.3299603351,-2.14700115,-0.3448352961 H,0,1.1142514274,-1.3002040053,1.2606384041 H,0,1.3304260932,-2.1467168209,-0.3447459089 H,0,1.1132965006,1.3004591846,1.2606258676 H,0,1.3279484151,2.1470140164,-0.3446869131 H,0,-1.3284395407,2.1467068098,-0.3447727558 H,0,-1.1135952673,1.3002774027,1.2605778122 H,0,1.6144652016,0.0002243313,-1.4872051978 H,0,-1.6144663228,-0.0001367718,-1.4872235315 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2093 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.087 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3935 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2051 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) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.087 calculate D2E/DX2 analytically ! ! R17 R(7,9) 2.2282 calculate D2E/DX2 analytically ! ! R18 R(11,14) 2.2269 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4342 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9543 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.7153 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 90.4997 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 101.9773 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.4466 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2873 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 117.1438 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 117.1398 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5174 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6868 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9223 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9822 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5735 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4232 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5178 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 90.5755 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 101.9801 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 118.9207 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 119.6881 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 114.4233 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2846 calculate D2E/DX2 analytically ! ! A23 A(4,5,15) 117.1408 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 117.1449 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4347 calculate D2E/DX2 analytically ! ! A26 A(1,6,9) 90.5003 calculate D2E/DX2 analytically ! ! A27 A(1,6,10) 101.9754 calculate D2E/DX2 analytically ! ! A28 A(5,6,9) 118.9525 calculate D2E/DX2 analytically ! ! A29 A(5,6,10) 119.7168 calculate D2E/DX2 analytically ! ! A30 A(9,6,10) 114.4471 calculate D2E/DX2 analytically ! ! A31 A(1,7,9) 89.5003 calculate D2E/DX2 analytically ! ! A32 A(6,9,7) 89.4997 calculate D2E/DX2 analytically ! ! A33 A(4,11,14) 89.4245 calculate D2E/DX2 analytically ! ! A34 A(3,14,11) 89.4266 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.2011 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 94.285 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 33.9858 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,16) -167.5281 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -176.6586 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) -18.1725 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0017 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) 119.9857 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,10) -124.8681 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -119.9906 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,9) -0.0032 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,10) 115.143 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 124.8638 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,9) -115.1488 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,10) -0.0027 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,9) -105.6836 calculate D2E/DX2 analytically ! ! D17 D(6,1,7,9) 0.0016 calculate D2E/DX2 analytically ! ! D18 D(8,1,7,9) 103.4126 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 64.2423 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) 176.7515 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) -34.0713 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) -94.2446 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,13) 18.2646 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,14) 167.4418 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0017 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,11) -119.9862 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,12) 124.8737 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) -124.8696 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,11) 115.1425 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,12) 0.0024 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 119.9906 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,11) 0.0027 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,12) -115.1374 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,11) 105.8173 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,11) -0.0013 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,11) -103.4496 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -64.2447 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,15) 94.241 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,6) 34.071 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,15) -167.4433 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,6) -176.7521 calculate D2E/DX2 analytically ! ! D42 D(12,4,5,15) -18.2665 calculate D2E/DX2 analytically ! ! D43 D(3,4,11,14) -0.0013 calculate D2E/DX2 analytically ! ! D44 D(5,4,11,14) -105.8213 calculate D2E/DX2 analytically ! ! D45 D(12,4,11,14) 103.4456 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 64.2034 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,9) -33.9841 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,10) 176.6596 calculate D2E/DX2 analytically ! ! D49 D(15,5,6,1) -94.2814 calculate D2E/DX2 analytically ! ! D50 D(15,5,6,9) 167.5311 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,10) 18.1748 calculate D2E/DX2 analytically ! ! D52 D(1,6,9,7) 0.0016 calculate D2E/DX2 analytically ! ! D53 D(5,6,9,7) 105.6875 calculate D2E/DX2 analytically ! ! D54 D(10,6,9,7) -103.4077 calculate D2E/DX2 analytically ! ! D55 D(1,7,9,6) -0.0032 calculate D2E/DX2 analytically ! ! D56 D(4,11,14,3) 0.0027 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104507 -1.220380 0.176740 2 6 0 -1.428268 -0.000201 -0.412085 3 6 0 -1.102688 1.220104 0.176728 4 6 0 1.102410 1.220335 0.176770 5 6 0 1.428278 0.000117 -0.412066 6 6 0 1.104771 -1.220119 0.176782 7 1 0 -1.113996 -1.300528 1.260592 8 1 0 -1.329960 -2.147001 -0.344835 9 1 0 1.114251 -1.300204 1.260638 10 1 0 1.330426 -2.146717 -0.344746 11 1 0 1.113297 1.300459 1.260626 12 1 0 1.327948 2.147014 -0.344687 13 1 0 -1.328440 2.146707 -0.344773 14 1 0 -1.113595 1.300277 1.260578 15 1 0 1.614465 0.000224 -1.487205 16 1 0 -1.614466 -0.000137 -1.487224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392973 0.000000 3 C 2.440484 1.393502 0.000000 4 C 3.290528 2.870677 2.205098 0.000000 5 C 2.872509 2.856545 2.870685 1.393502 0.000000 6 C 2.209278 2.872499 3.290526 2.440455 1.392973 7 H 1.086853 2.141838 2.743807 3.527304 3.309474 8 H 1.086967 2.150102 3.414832 4.186580 3.496071 9 H 2.470647 3.309444 3.527270 2.743725 2.141819 10 H 2.656868 3.496063 4.186581 3.414822 2.150117 11 H 3.528185 3.308962 2.468173 1.086868 2.141962 12 H 4.186654 3.494539 2.653117 1.086977 2.150296 13 H 3.414586 2.150281 1.086977 2.653149 3.494548 14 H 2.743811 2.141977 1.086866 2.468139 3.308969 15 H 3.413415 3.227090 3.411700 2.125955 1.091141 16 H 2.125518 1.091142 2.125944 3.411721 3.227112 6 7 8 9 10 6 C 0.000000 7 H 2.470635 0.000000 8 H 2.656899 1.827719 0.000000 9 H 1.086853 2.228247 3.044467 0.000000 10 H 1.086966 3.044396 2.660386 1.827724 0.000000 11 H 2.743739 3.424320 4.520176 2.600663 3.808856 12 H 3.414575 4.519465 5.050054 3.808681 4.293732 13 H 4.186651 3.808755 4.293708 4.519433 5.050055 14 H 3.528195 2.600806 3.808923 3.424296 4.520185 15 H 2.125530 4.084954 3.819061 3.080904 2.448520 16 H 3.413433 3.080906 2.448473 4.084951 3.819091 11 12 13 14 15 11 H 0.000000 12 H 1.827501 0.000000 13 H 3.042288 2.656388 0.000000 14 H 2.226892 3.042199 1.827499 0.000000 15 H 3.080967 2.448703 3.817490 4.084454 0.000000 16 H 4.084473 3.817519 2.448661 3.080968 3.228932 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 -1.104649 -1.220233 0.177041 2 6 0 -1.428266 -0.000016 -0.411785 3 6 0 -1.102542 1.220250 0.177028 4 6 0 1.102556 1.220222 0.177071 5 6 0 1.428280 -0.000034 -0.411766 6 6 0 1.104630 -1.220232 0.177082 7 1 0 -1.114147 -1.300380 1.260893 8 1 0 -1.330211 -2.146828 -0.344535 9 1 0 1.114101 -1.300318 1.260939 10 1 0 1.330176 -2.146857 -0.344445 11 1 0 1.113452 1.300345 1.260926 12 1 0 1.328203 2.146874 -0.344386 13 1 0 -1.328185 2.146880 -0.344472 14 1 0 -1.113440 1.300425 1.260878 15 1 0 1.614467 0.000051 -1.486905 16 1 0 -1.614464 0.000070 -1.486923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417143 3.5663200 2.2799326 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1318880140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "OJA_Boat_TS_ReOpt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093659 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.41D+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= 1.36D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.96D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.78D-08 6.29D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.12D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -10.18449 -10.18449 -10.18437 -10.18437 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79546 -0.75758 -0.68435 -0.63892 Alpha occ. eigenvalues -- -0.56253 -0.52547 -0.47612 -0.44914 -0.43516 Alpha occ. eigenvalues -- -0.39889 -0.37903 -0.36752 -0.35435 -0.34035 Alpha occ. eigenvalues -- -0.33400 -0.22864 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00831 0.09664 0.11583 0.12933 Alpha virt. eigenvalues -- 0.13489 0.14030 0.17732 0.18746 0.19103 Alpha virt. eigenvalues -- 0.19572 0.23225 0.23460 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36263 0.40850 0.48514 0.49950 0.54636 Alpha virt. eigenvalues -- 0.55116 0.55850 0.58265 0.60934 0.62016 Alpha virt. eigenvalues -- 0.64531 0.64818 0.67156 0.70470 0.72794 Alpha virt. eigenvalues -- 0.78196 0.79580 0.83958 0.85407 0.87102 Alpha virt. eigenvalues -- 0.87695 0.88166 0.89972 0.91135 0.92632 Alpha virt. eigenvalues -- 0.94158 0.95462 0.98035 1.01379 1.09276 Alpha virt. eigenvalues -- 1.13656 1.21535 1.21875 1.27805 1.42527 Alpha virt. eigenvalues -- 1.53002 1.53071 1.53244 1.60712 1.64514 Alpha virt. eigenvalues -- 1.73600 1.78205 1.81268 1.86677 1.89343 Alpha virt. eigenvalues -- 1.96338 2.01957 2.05466 2.05812 2.06370 Alpha virt. eigenvalues -- 2.07085 2.13687 2.17983 2.25892 2.25996 Alpha virt. eigenvalues -- 2.30117 2.31356 2.35474 2.50918 2.51909 Alpha virt. eigenvalues -- 2.56658 2.58141 2.76015 2.81135 2.85095 Alpha virt. eigenvalues -- 2.89326 4.11772 4.27094 4.29056 4.38714 Alpha virt. eigenvalues -- 4.42737 4.53576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092290 0.567214 -0.042826 -0.021155 -0.023215 0.106904 2 C 0.567214 4.723847 0.565912 -0.023396 -0.041585 -0.023216 3 C -0.042826 0.565912 5.092708 0.108428 -0.023395 -0.021155 4 C -0.021155 -0.023396 0.108428 5.092710 0.565910 -0.042825 5 C -0.023215 -0.041585 -0.023395 0.565910 4.723851 0.567213 6 C 0.106904 -0.023216 -0.021155 -0.042825 0.567213 5.092288 7 H 0.370470 -0.035425 -0.008944 0.001178 -0.001343 -0.012993 8 H 0.364839 -0.025878 0.005213 0.000206 0.000371 -0.007085 9 H -0.012993 -0.001343 0.001178 -0.008946 -0.035426 0.370470 10 H -0.007086 0.000371 0.000206 0.005213 -0.025878 0.364840 11 H 0.001182 -0.001335 -0.013146 0.370440 -0.035390 -0.008934 12 H 0.000207 0.000375 -0.007243 0.364828 -0.025889 0.005212 13 H 0.005212 -0.025889 0.364828 -0.007242 0.000375 0.000207 14 H -0.008933 -0.035390 0.370441 -0.013146 -0.001335 0.001182 15 H 0.000337 -0.001128 0.000342 -0.054260 0.377108 -0.054217 16 H -0.054218 0.377107 -0.054261 0.000342 -0.001128 0.000337 7 8 9 10 11 12 1 C 0.370470 0.364839 -0.012993 -0.007086 0.001182 0.000207 2 C -0.035425 -0.025878 -0.001343 0.000371 -0.001335 0.000375 3 C -0.008944 0.005213 0.001178 0.000206 -0.013146 -0.007243 4 C 0.001178 0.000206 -0.008946 0.005213 0.370440 0.364828 5 C -0.001343 0.000371 -0.035426 -0.025878 -0.035390 -0.025889 6 C -0.012993 -0.007085 0.370470 0.364840 -0.008934 0.005212 7 H 0.575595 -0.041557 -0.003818 0.000851 -0.000173 -0.000008 8 H -0.041557 0.567516 0.000851 -0.001456 -0.000008 -0.000002 9 H -0.003818 0.000851 0.575597 -0.041556 0.005000 -0.000054 10 H 0.000851 -0.001456 -0.041556 0.567514 -0.000054 -0.000209 11 H -0.000173 -0.000008 0.005000 -0.000054 0.575604 -0.041505 12 H -0.000008 -0.000002 -0.000054 -0.000209 -0.041505 0.567564 13 H -0.000054 -0.000209 -0.000008 -0.000002 0.000865 -0.001476 14 H 0.004999 -0.000054 -0.000173 -0.000008 -0.003865 0.000865 15 H -0.000051 0.000054 0.005754 -0.007051 0.005749 -0.007036 16 H 0.005754 -0.007052 -0.000051 0.000054 -0.000052 0.000054 13 14 15 16 1 C 0.005212 -0.008933 0.000337 -0.054218 2 C -0.025889 -0.035390 -0.001128 0.377107 3 C 0.364828 0.370441 0.000342 -0.054261 4 C -0.007242 -0.013146 -0.054260 0.000342 5 C 0.000375 -0.001335 0.377108 -0.001128 6 C 0.000207 0.001182 -0.054217 0.000337 7 H -0.000054 0.004999 -0.000051 0.005754 8 H -0.000209 -0.000054 0.000054 -0.007052 9 H -0.000008 -0.000173 0.005754 -0.000051 10 H -0.000002 -0.000008 -0.007051 0.000054 11 H 0.000865 -0.003865 0.005749 -0.000052 12 H -0.001476 0.000865 -0.007036 0.000054 13 H 0.567566 -0.041505 0.000054 -0.007037 14 H -0.041505 0.575603 -0.000052 0.005749 15 H 0.000054 -0.000052 0.617651 -0.000314 16 H -0.007037 0.005749 -0.000314 0.617655 Mulliken charges: 1 1 C -0.338231 2 C -0.020245 3 C -0.338286 4 C -0.338285 5 C -0.020244 6 C -0.338228 7 H 0.145517 8 H 0.144248 9 H 0.145516 10 H 0.144250 11 H 0.145619 12 H 0.144315 13 H 0.144314 14 H 0.145620 15 H 0.117060 16 H 0.117059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048466 2 C 0.096814 3 C -0.048352 4 C -0.048350 5 C 0.096816 6 C -0.048462 APT charges: 1 1 C 0.081211 2 C -0.122138 3 C 0.081859 4 C 0.081872 5 C -0.122151 6 C 0.081220 7 H -0.013824 8 H -0.008400 9 H -0.013826 10 H -0.008397 11 H -0.014043 12 H -0.008777 13 H -0.008778 14 H -0.014040 15 H 0.004109 16 H 0.004103 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058987 2 C -0.118034 3 C 0.059041 4 C 0.059052 5 C -0.118042 6 C 0.058997 Electronic spatial extent (au): = 605.6290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0019 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4774 YY= -35.5724 ZZ= -35.6103 XY= 0.0001 XZ= 0.0000 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5907 YY= 2.3143 ZZ= 2.2764 XY= 0.0001 XZ= 0.0000 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0061 ZZZ= 1.2150 XYY= 0.0000 XXY= 0.0035 XXZ= -2.5232 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5468 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.2159 YYYY= -319.1857 ZZZZ= -94.8369 XXXY= 0.0004 XXXZ= -0.0027 YYYX= 0.0001 YYYZ= -0.0010 ZZZX= -0.0025 ZZZY= -0.0012 XXYY= -119.4693 XXZZ= -79.0247 YYZZ= -70.2674 XXYZ= 0.0043 YYXZ= -0.0008 ZZXY= 0.0001 N-N= 2.251318880140D+02 E-N=-9.924112137787D+02 KE= 2.321690394810D+02 Exact polarizability: 72.813 0.000 80.975 0.001 -0.024 55.253 Approx polarizability: 124.888 0.000 140.200 0.001 -0.096 81.677 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 --- -530.2314 -8.4576 0.0000 0.0006 0.0008 16.1660 Low frequencies --- 17.9524 135.9185 261.4735 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5726670 1.2133903 0.5193616 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 -- -530.2314 135.8581 261.4735 Red. masses -- 9.1584 2.2441 6.7673 Frc consts -- 1.5171 0.0244 0.2726 IR Inten -- 0.3370 0.0000 0.2868 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 -0.15 -0.03 0.02 0.11 0.22 0.17 0.14 -0.02 -0.01 8 1 0.20 0.01 0.02 -0.04 -0.04 0.33 0.28 0.02 -0.01 9 1 0.15 -0.03 0.02 0.11 -0.22 -0.17 -0.14 -0.02 -0.01 10 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 -0.28 0.02 -0.01 11 1 -0.15 -0.03 -0.02 -0.11 -0.22 0.17 -0.14 0.02 -0.01 12 1 0.20 0.01 -0.02 0.04 0.04 0.33 -0.28 -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 0.00 0.02 0.00 0.00 0.19 0.00 -0.20 0.00 0.01 16 1 0.00 0.02 0.00 0.00 -0.19 0.00 0.20 0.00 0.01 4 5 6 A A A Frequencies -- 339.1721 384.7242 401.6687 Red. masses -- 4.4904 2.0932 1.7253 Frc consts -- 0.3043 0.1825 0.1640 IR Inten -- 0.0014 6.2513 2.0430 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 -0.20 0.16 0.05 -0.08 0.00 0.09 -0.01 0.09 -0.03 4 6 -0.20 -0.16 -0.05 -0.08 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 0.22 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 8 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 9 1 0.22 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 10 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 11 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 12 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.27 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 -0.01 -0.17 0.00 0.53 0.00 0.07 0.11 0.00 -0.10 16 1 -0.01 0.17 0.00 0.53 0.00 -0.07 0.11 0.00 0.10 7 8 9 A A A Frequencies -- 403.8057 437.0333 747.1831 Red. masses -- 2.0914 1.8392 1.4069 Frc consts -- 0.2009 0.2070 0.4628 IR Inten -- 0.1520 0.0649 0.0140 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 0.11 -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 0.17 -0.19 -0.06 0.11 0.33 0.04 0.22 0.08 -0.01 8 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 -0.38 -0.02 0.13 9 1 -0.17 -0.20 -0.06 -0.11 0.33 0.04 -0.22 0.08 -0.01 10 1 0.07 0.02 -0.12 0.01 -0.03 0.25 0.38 -0.02 0.13 11 1 -0.17 0.20 -0.06 -0.11 -0.33 0.04 -0.21 -0.08 -0.01 12 1 0.07 -0.02 -0.12 0.01 0.03 0.25 0.37 0.02 0.13 13 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 -0.37 0.02 0.13 14 1 0.17 0.19 -0.06 0.11 -0.32 0.04 0.21 -0.08 -0.01 15 1 0.49 0.00 0.17 0.30 0.00 -0.05 0.23 0.00 0.06 16 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 -0.23 0.00 0.06 10 11 12 A A A Frequencies -- 769.2420 782.9237 831.3928 Red. masses -- 1.4508 1.1063 1.0964 Frc consts -- 0.5058 0.3996 0.4465 IR Inten -- 39.5886 1.6882 23.4714 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 0.14 0.03 -0.02 0.30 0.18 -0.03 0.30 0.05 -0.02 8 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 9 1 0.14 -0.03 0.02 -0.30 0.18 -0.03 -0.30 0.05 -0.02 10 1 -0.40 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 11 1 0.13 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 12 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 13 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 14 1 0.13 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 15 1 -0.35 0.00 -0.08 0.00 0.05 0.00 0.00 -0.07 0.00 16 1 -0.35 0.00 0.08 0.00 0.05 0.00 0.00 -0.07 0.00 13 14 15 A A A Frequencies -- 864.7383 960.7272 981.7786 Red. masses -- 1.1884 1.0638 1.2355 Frc consts -- 0.5236 0.5785 0.7017 IR Inten -- 0.0012 0.0008 2.4105 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 -0.03 0.06 -0.01 0.01 -0.03 0.04 0.02 -0.01 4 6 0.00 0.03 -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 0.29 0.16 -0.04 0.22 -0.28 0.01 -0.28 0.03 0.00 8 1 -0.30 -0.08 0.17 -0.20 0.17 -0.17 -0.34 0.02 0.08 9 1 0.29 -0.16 0.04 0.22 0.28 -0.01 0.28 0.03 0.00 10 1 -0.30 0.08 -0.17 -0.20 -0.17 0.17 0.34 0.02 0.08 11 1 -0.30 -0.16 -0.04 -0.22 0.28 0.01 0.28 -0.02 0.00 12 1 0.30 0.08 0.17 0.20 -0.17 -0.16 0.35 -0.02 0.07 13 1 0.30 -0.08 -0.17 0.20 0.17 0.16 -0.35 -0.02 0.07 14 1 -0.30 0.16 0.04 -0.22 -0.28 -0.01 -0.28 -0.02 0.00 15 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 -0.06 16 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 -0.06 16 17 18 A A A Frequencies -- 989.2497 1012.8841 1019.9732 Red. masses -- 1.0832 1.3877 1.2424 Frc consts -- 0.6246 0.8388 0.7615 IR Inten -- 0.0923 0.2454 0.0028 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 0.06 -0.04 -0.01 0.08 0.00 0.00 4 6 0.01 0.02 -0.03 0.06 0.04 0.01 0.08 0.00 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 0.24 -0.27 0.01 -0.28 0.01 -0.01 0.34 -0.01 -0.01 8 1 -0.16 0.17 -0.16 -0.39 0.16 -0.03 0.30 -0.05 -0.03 9 1 -0.24 -0.27 0.01 -0.28 -0.01 0.01 0.34 0.01 0.01 10 1 0.16 0.17 -0.16 -0.39 -0.16 0.03 0.30 0.05 0.03 11 1 0.24 -0.27 -0.01 -0.22 0.01 0.01 -0.37 0.01 -0.01 12 1 -0.15 0.17 0.16 -0.34 0.14 0.03 -0.36 0.08 -0.02 13 1 0.15 0.17 0.16 -0.34 -0.14 -0.03 -0.36 -0.08 0.02 14 1 -0.24 -0.27 -0.01 -0.22 -0.01 -0.01 -0.37 -0.01 0.01 15 1 -0.01 -0.27 0.00 0.20 0.00 0.01 0.02 -0.01 0.00 16 1 0.01 -0.27 0.00 0.20 0.00 -0.01 0.02 0.01 0.00 19 20 21 A A A Frequencies -- 1037.3290 1040.6836 1079.9343 Red. masses -- 1.4361 1.4124 1.3470 Frc consts -- 0.9105 0.9013 0.9256 IR Inten -- 0.1774 42.6470 0.0318 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 -0.24 -0.08 0.00 -0.20 -0.07 0.01 -0.31 0.03 0.03 8 1 -0.11 0.25 -0.21 0.13 0.18 -0.20 0.13 -0.16 0.10 9 1 0.24 -0.08 0.00 -0.20 0.07 -0.01 0.31 0.03 0.03 10 1 0.11 0.25 -0.21 0.13 -0.18 0.20 -0.13 -0.16 0.10 11 1 0.24 0.08 0.00 -0.20 -0.07 -0.01 0.31 -0.03 0.03 12 1 0.12 -0.25 -0.21 0.14 0.18 0.20 -0.13 0.16 0.10 13 1 -0.12 -0.25 -0.21 0.14 -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 0.34 0.00 0.07 -0.45 0.00 -0.09 0.42 0.00 0.03 16 1 -0.34 0.00 0.07 -0.45 0.00 0.09 -0.43 0.00 0.03 22 23 24 A A A Frequencies -- 1081.2150 1284.8445 1286.6812 Red. masses -- 1.3324 1.3798 2.1730 Frc consts -- 0.9177 1.3421 2.1196 IR Inten -- 7.1697 0.8765 0.2301 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 0.03 -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 -0.06 -0.03 -0.04 -0.09 4 6 0.04 -0.08 0.00 -0.01 -0.04 -0.06 -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 -0.03 0.09 7 1 -0.36 0.09 0.02 0.17 -0.20 0.04 -0.04 0.43 -0.07 8 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 9 1 -0.36 -0.09 -0.02 -0.17 -0.20 0.04 -0.04 -0.43 0.06 10 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 11 1 -0.37 0.09 -0.02 0.18 -0.22 -0.05 -0.04 0.43 0.07 12 1 0.06 -0.18 -0.16 0.06 -0.06 -0.06 0.12 -0.02 0.02 13 1 0.06 0.18 0.16 -0.06 -0.06 -0.06 0.12 0.02 -0.02 14 1 -0.37 -0.09 0.02 -0.18 -0.22 -0.05 -0.04 -0.43 -0.07 15 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 -0.01 -0.18 16 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.01 0.18 25 26 27 A A A Frequencies -- 1293.8903 1305.3467 1447.7142 Red. masses -- 2.0192 1.2587 1.3205 Frc consts -- 1.9917 1.2636 1.6306 IR Inten -- 0.5722 0.0000 4.0124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -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 -0.08 -0.02 -0.03 -0.05 0.01 -0.01 0.03 4 6 0.02 -0.02 -0.08 -0.02 0.03 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 0.03 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 7 1 -0.16 0.42 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 8 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 9 1 0.16 0.42 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 10 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 11 1 0.15 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 12 1 -0.09 0.05 0.02 0.01 0.03 0.05 0.06 -0.20 -0.27 13 1 0.09 0.05 0.02 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 14 1 -0.15 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 15 1 -0.03 -0.02 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 16 1 0.03 -0.02 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 28 29 30 A A A Frequencies -- 1460.1443 1542.4210 1556.6221 Red. masses -- 1.1879 1.3405 1.2923 Frc consts -- 1.4921 1.8790 1.8450 IR Inten -- 0.0000 0.3404 5.4543 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 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 8 1 0.03 -0.20 0.31 0.03 -0.16 0.33 -0.02 0.15 -0.33 9 1 -0.05 0.28 0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 10 1 0.03 0.20 -0.31 0.03 0.16 -0.33 0.02 0.15 -0.33 11 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 -0.07 -0.32 0.07 12 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.34 13 1 -0.03 -0.19 -0.31 0.03 0.16 0.34 -0.02 -0.16 -0.34 14 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 0.07 -0.32 0.07 15 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 16 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 31 32 33 A A A Frequencies -- 1575.1973 1639.2622 3134.9194 Red. masses -- 1.8801 3.4716 1.0844 Frc consts -- 2.7486 5.4964 6.2788 IR Inten -- 0.2051 0.0001 8.5906 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 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 8 1 0.05 0.06 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 9 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 10 1 -0.05 0.06 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 11 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 12 1 0.05 0.05 0.25 0.01 -0.01 0.20 0.02 0.10 -0.06 13 1 -0.05 0.05 0.25 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 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 16 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.68 34 35 36 A A A Frequencies -- 3138.1258 3147.8377 3151.8151 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1782 6.2127 IR Inten -- 33.3595 0.0149 10.6760 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 0.00 0.00 -0.01 0.00 -0.02 0.38 -0.01 0.02 -0.40 8 1 0.02 0.09 0.05 -0.06 -0.25 -0.15 0.06 0.26 0.15 9 1 0.00 0.00 -0.01 0.00 0.02 -0.38 -0.01 -0.02 0.40 10 1 -0.02 0.09 0.05 -0.06 0.25 0.15 0.06 -0.26 -0.15 11 1 0.00 0.00 -0.01 0.00 0.02 0.40 -0.01 0.02 0.38 12 1 -0.02 -0.09 0.05 0.06 0.27 -0.16 0.05 0.24 -0.14 13 1 0.02 -0.09 0.05 0.06 -0.27 0.16 0.05 -0.24 0.14 14 1 0.00 0.00 -0.01 0.00 -0.02 -0.40 -0.01 -0.02 -0.38 15 1 0.12 0.00 -0.68 0.00 0.00 0.00 0.02 0.00 -0.12 16 1 -0.12 0.00 -0.68 0.00 0.00 0.00 0.02 0.00 0.12 37 38 39 A A A Frequencies -- 3157.2753 3162.9063 3226.2485 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1977 6.2454 6.8473 IR Inten -- 31.4845 5.3114 0.0193 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 -0.02 -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 0.05 4 6 0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.05 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 0.02 0.04 7 1 0.00 -0.02 0.36 0.01 -0.02 0.37 0.00 -0.02 0.27 8 1 -0.06 -0.28 -0.17 -0.07 -0.29 -0.17 0.07 0.29 0.16 9 1 0.00 -0.02 0.36 -0.01 -0.02 0.37 0.00 0.02 -0.27 10 1 0.07 -0.28 -0.17 0.07 -0.29 -0.17 0.07 -0.29 -0.16 11 1 0.00 -0.02 -0.37 -0.01 0.02 0.35 0.00 0.03 0.34 12 1 -0.07 -0.29 0.17 0.06 0.28 -0.16 -0.09 -0.37 0.21 13 1 0.07 -0.29 0.17 -0.06 0.28 -0.16 -0.09 0.37 -0.21 14 1 0.00 -0.02 -0.37 0.01 0.02 0.35 0.00 -0.03 -0.34 15 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.01 16 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 3227.3781 3237.5176 3241.2931 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8464 6.8847 6.8976 IR Inten -- 1.1874 14.6559 48.3583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -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 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 6 -0.01 -0.02 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 0.05 0.01 -0.02 -0.04 -0.01 0.02 0.04 7 1 0.00 -0.03 0.34 0.00 -0.03 0.33 0.00 0.03 -0.35 8 1 0.08 0.37 0.21 0.07 0.30 0.17 -0.07 -0.31 -0.17 9 1 0.00 0.03 -0.34 0.00 -0.03 0.33 0.00 0.03 -0.35 10 1 0.08 -0.37 -0.21 -0.07 0.30 0.17 0.07 -0.31 -0.17 11 1 0.00 -0.02 -0.26 0.00 -0.03 -0.35 0.00 -0.03 -0.33 12 1 0.06 0.28 -0.16 0.08 0.32 -0.18 0.07 0.29 -0.16 13 1 0.06 -0.28 0.16 -0.08 0.32 -0.18 -0.07 0.29 -0.16 14 1 0.00 0.02 0.26 0.00 -0.03 -0.35 0.00 -0.03 -0.33 15 1 0.02 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 -0.10 16 1 0.02 0.00 0.10 0.00 0.00 0.00 -0.02 0.00 -0.10 ------------------- - 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 -- 406.31637 506.05139 791.57656 X 1.00000 0.00000 -0.00002 Y 0.00000 1.00000 0.00000 Z 0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21317 0.17116 0.10942 Rotational constants (GHZ): 4.44171 3.56632 2.27993 1 imaginary frequencies ignored. Zero-point vibrational energy 369529.0 (Joules/Mol) 88.31956 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.47 376.20 487.99 553.53 577.91 (Kelvin) 580.99 628.79 1075.03 1106.77 1126.45 1196.19 1244.16 1382.27 1412.56 1423.31 1457.31 1467.51 1492.48 1497.31 1553.78 1555.63 1848.60 1851.25 1861.62 1878.10 2082.94 2100.82 2219.20 2239.63 2266.35 2358.53 4510.44 4515.06 4529.03 4534.75 4542.61 4550.71 4641.85 4643.47 4658.06 4663.49 Zero-point correction= 0.140746 (Hartree/Particle) Thermal correction to Energy= 0.147081 Thermal correction to Enthalpy= 0.148025 Thermal correction to Gibbs Free Energy= 0.111337 Sum of electronic and zero-point Energies= -234.402347 Sum of electronic and thermal Energies= -234.396012 Sum of electronic and thermal Enthalpies= -234.395068 Sum of electronic and thermal Free Energies= -234.431757 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.295 24.522 77.218 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.590 Vibrational 90.517 18.561 11.499 Vibration 1 0.614 1.918 2.861 Vibration 2 0.669 1.743 1.652 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.021 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.614815D-51 -51.211255 -117.918273 Total V=0 0.336786D+14 13.527354 31.147884 Vib (Bot) 0.145655D-63 -63.836675 -146.989376 Vib (Bot) 1 0.149833D+01 0.175606 0.404348 Vib (Bot) 2 0.742296D+00 -0.129423 -0.298008 Vib (Bot) 3 0.547752D+00 -0.261416 -0.601933 Vib (Bot) 4 0.468403D+00 -0.329380 -0.758426 Vib (Bot) 5 0.443197D+00 -0.353403 -0.813741 Vib (Bot) 6 0.440158D+00 -0.356391 -0.820620 Vib (Bot) 7 0.396488D+00 -0.401770 -0.925108 Vib (V=0) 0.797874D+01 0.901935 2.076781 Vib (V=0) 1 0.207955D+01 0.317969 0.732152 Vib (V=0) 2 0.139499D+01 0.144570 0.332886 Vib (V=0) 3 0.124164D+01 0.093996 0.216434 Vib (V=0) 4 0.118513D+01 0.073766 0.169852 Vib (V=0) 5 0.116815D+01 0.067498 0.155421 Vib (V=0) 6 0.116614D+01 0.066750 0.153697 Vib (V=0) 7 0.113812D+01 0.056190 0.129382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144418D+06 5.159622 11.880469 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259728 0.000125803 -0.000050707 2 6 -0.000034984 -0.000157624 0.000016087 3 6 0.000208714 0.000029363 0.000010786 4 6 -0.000207228 0.000030464 0.000009456 5 6 0.000031625 -0.000157439 0.000018271 6 6 0.000259918 0.000125539 -0.000051737 7 1 0.000078819 -0.000007047 -0.000007872 8 1 0.000049245 -0.000024555 0.000010951 9 1 -0.000078831 -0.000008862 -0.000007993 10 1 -0.000048239 -0.000024338 0.000010507 11 1 0.000004317 0.000008931 -0.000006193 12 1 -0.000020095 0.000023990 0.000016470 13 1 0.000021124 0.000024499 0.000016999 14 1 -0.000005704 0.000007827 -0.000005156 15 1 -0.000003261 0.000001671 0.000009950 16 1 0.000004308 0.000001778 0.000010181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259918 RMS 0.000083509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114483 RMS 0.000029010 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03041 0.00182 0.00541 0.00706 0.00938 Eigenvalues --- 0.01005 0.01246 0.01525 0.02172 0.02421 Eigenvalues --- 0.02452 0.02539 0.02633 0.02652 0.02869 Eigenvalues --- 0.04082 0.04513 0.05136 0.05192 0.05266 Eigenvalues --- 0.05757 0.05828 0.06286 0.06345 0.09649 Eigenvalues --- 0.12041 0.12242 0.16240 0.30652 0.31632 Eigenvalues --- 0.34585 0.34922 0.35772 0.35993 0.35999 Eigenvalues --- 0.36084 0.36112 0.36371 0.37296 0.39963 Eigenvalues --- 0.42963 0.51422 Eigenvalue 1 is -3.04D-02 should be greater than 0.000000 Eigenvector: R7 R2 D34 D44 D16 1 -0.51766 0.51527 0.15732 -0.15731 0.15718 D53 D24 D40 D4 D50 1 -0.15717 -0.11648 0.11647 -0.11585 0.11584 Angle between quadratic step and forces= 36.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072733 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 -0.00011 0.00000 -0.00095 -0.00095 2.63139 R2 4.17493 0.00011 0.00000 0.00308 0.00308 4.17801 R3 2.05385 -0.00001 0.00000 -0.00005 -0.00005 2.05381 R4 2.05407 0.00001 0.00000 0.00001 0.00001 2.05408 R5 2.63334 0.00008 0.00000 0.00091 0.00091 2.63425 R6 2.06196 -0.00001 0.00000 -0.00004 -0.00004 2.06192 R7 4.16703 -0.00011 0.00000 -0.00461 -0.00461 4.16242 R8 2.05409 0.00001 0.00000 0.00002 0.00002 2.05410 R9 2.05388 0.00000 0.00000 -0.00001 -0.00001 2.05387 R10 2.63334 0.00008 0.00000 0.00091 0.00091 2.63425 R11 2.05388 0.00000 0.00000 -0.00002 -0.00002 2.05387 R12 2.05409 0.00001 0.00000 0.00002 0.00002 2.05410 R13 2.63234 -0.00011 0.00000 -0.00095 -0.00095 2.63139 R14 2.06196 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00005 -0.00005 2.05381 R16 2.05407 0.00001 0.00000 0.00001 0.00001 2.05408 R17 4.21078 -0.00001 0.00000 -0.00273 -0.00273 4.20804 R18 4.20822 -0.00004 0.00000 -0.00321 -0.00321 4.20501 A1 1.80527 0.00000 0.00000 -0.00034 -0.00034 1.80493 A2 2.07614 0.00001 0.00000 0.00043 0.00043 2.07658 A3 2.08943 0.00002 0.00000 0.00064 0.00064 2.09007 A4 1.57952 -0.00003 0.00000 -0.00141 -0.00141 1.57811 A5 1.77984 -0.00002 0.00000 -0.00026 -0.00026 1.77958 A6 1.99747 -0.00001 0.00000 -0.00010 -0.00010 1.99737 A7 2.13432 -0.00003 0.00000 -0.00030 -0.00030 2.13401 A8 2.04454 0.00001 0.00000 0.00019 0.00019 2.04474 A9 2.04447 0.00001 0.00000 -0.00003 -0.00003 2.04445 A10 1.80672 0.00002 0.00000 0.00099 0.00099 1.80771 A11 2.08893 0.00002 0.00000 0.00018 0.00018 2.08911 A12 2.07559 -0.00002 0.00000 -0.00039 -0.00039 2.07519 A13 1.77992 -0.00002 0.00000 -0.00065 -0.00065 1.77927 A14 1.58081 0.00002 0.00000 0.00036 0.00036 1.58116 A15 1.99706 -0.00001 0.00000 -0.00019 -0.00019 1.99688 A16 1.80673 0.00002 0.00000 0.00098 0.00098 1.80771 A17 1.58084 0.00002 0.00000 0.00032 0.00032 1.58116 A18 1.77989 -0.00002 0.00000 -0.00062 -0.00062 1.77927 A19 2.07556 -0.00002 0.00000 -0.00036 -0.00036 2.07519 A20 2.08895 0.00002 0.00000 0.00016 0.00016 2.08911 A21 1.99706 -0.00001 0.00000 -0.00019 -0.00019 1.99688 A22 2.13427 -0.00003 0.00000 -0.00026 -0.00026 2.13401 A23 2.04449 0.00001 0.00000 -0.00004 -0.00004 2.04445 A24 2.04456 0.00001 0.00000 0.00018 0.00018 2.04474 A25 1.80528 0.00000 0.00000 -0.00035 -0.00035 1.80493 A26 1.57953 -0.00003 0.00000 -0.00142 -0.00142 1.57811 A27 1.77981 -0.00002 0.00000 -0.00022 -0.00022 1.77958 A28 2.07611 0.00001 0.00000 0.00046 0.00046 2.07658 A29 2.08945 0.00002 0.00000 0.00062 0.00062 2.09007 A30 1.99748 -0.00001 0.00000 -0.00011 -0.00011 1.99737 A31 1.56208 0.00003 0.00000 0.00141 0.00141 1.56349 A32 1.56206 0.00003 0.00000 0.00142 0.00142 1.56349 A33 1.56075 -0.00002 0.00000 -0.00032 -0.00032 1.56043 A34 1.56079 -0.00002 0.00000 -0.00036 -0.00036 1.56043 D1 -1.12052 0.00001 0.00000 0.00083 0.00083 -1.11969 D2 1.64558 0.00000 0.00000 0.00043 0.00043 1.64601 D3 0.59316 -0.00002 0.00000 -0.00090 -0.00091 0.59226 D4 -2.92392 -0.00003 0.00000 -0.00131 -0.00131 -2.92522 D5 -3.08327 0.00002 0.00000 0.00108 0.00108 -3.08219 D6 -0.31717 0.00002 0.00000 0.00068 0.00068 -0.31649 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 2.09415 0.00000 0.00000 0.00006 0.00006 2.09421 D9 -2.17936 -0.00001 0.00000 -0.00041 -0.00041 -2.17977 D10 -2.09423 0.00000 0.00000 0.00002 0.00002 -2.09421 D11 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D12 2.00962 -0.00002 0.00000 -0.00042 -0.00042 2.00921 D13 2.17928 0.00002 0.00000 0.00049 0.00049 2.17977 D14 -2.00973 0.00002 0.00000 0.00052 0.00052 -2.00921 D15 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D16 -1.84453 0.00002 0.00000 0.00111 0.00111 -1.84342 D17 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D18 1.80489 -0.00003 0.00000 -0.00099 -0.00099 1.80390 D19 1.12124 0.00000 0.00000 -0.00017 -0.00017 1.12107 D20 3.08490 0.00000 0.00000 -0.00019 -0.00019 3.08471 D21 -0.59466 -0.00003 0.00000 -0.00106 -0.00106 -0.59571 D22 -1.64488 0.00001 0.00000 0.00019 0.00019 -1.64469 D23 0.31878 0.00001 0.00000 0.00017 0.00017 0.31894 D24 2.92241 -0.00002 0.00000 -0.00070 -0.00070 2.92171 D25 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D26 -2.09415 0.00001 0.00000 0.00011 0.00011 -2.09405 D27 2.17946 0.00002 0.00000 0.00029 0.00029 2.17975 D28 -2.17939 -0.00002 0.00000 -0.00036 -0.00036 -2.17975 D29 2.00962 -0.00001 0.00000 -0.00023 -0.00023 2.00939 D30 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D31 2.09423 -0.00001 0.00000 -0.00019 -0.00019 2.09405 D32 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D33 -2.00953 0.00001 0.00000 0.00014 0.00014 -2.00939 D34 1.84686 0.00003 0.00000 0.00131 0.00131 1.84817 D35 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D36 -1.80554 0.00002 0.00000 0.00060 0.00060 -1.80494 D37 -1.12128 0.00000 0.00000 0.00021 0.00021 -1.12107 D38 1.64482 -0.00001 0.00000 -0.00012 -0.00012 1.64469 D39 0.59465 0.00003 0.00000 0.00106 0.00106 0.59571 D40 -2.92244 0.00002 0.00000 0.00073 0.00073 -2.92171 D41 -3.08491 0.00000 0.00000 0.00020 0.00020 -3.08470 D42 -0.31881 -0.00001 0.00000 -0.00013 -0.00013 -0.31894 D43 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D44 -1.84693 -0.00003 0.00000 -0.00124 -0.00124 -1.84817 D45 1.80547 -0.00002 0.00000 -0.00053 -0.00053 1.80494 D46 1.12056 -0.00001 0.00000 -0.00087 -0.00087 1.11969 D47 -0.59313 0.00002 0.00000 0.00088 0.00088 -0.59226 D48 3.08329 -0.00002 0.00000 -0.00110 -0.00110 3.08219 D49 -1.64552 0.00000 0.00000 -0.00049 -0.00049 -1.64601 D50 2.92397 0.00003 0.00000 0.00125 0.00126 2.92522 D51 0.31721 -0.00002 0.00000 -0.00072 -0.00072 0.31649 D52 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D53 1.84459 -0.00002 0.00000 -0.00118 -0.00118 1.84342 D54 -1.80480 0.00003 0.00000 0.00090 0.00090 -1.80390 D55 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D56 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 Item Value Threshold Converged? 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