Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41548/Gau-28402.inp -scrdir=/home/scan-user-1/run/41548/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 28403. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 17-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5345239.cx1/rwf ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 6 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.38143 B2 1.38146 B3 2.13989 B4 1.38146 B5 1.38148 B6 1.07394 B7 1.07424 B8 1.07637 B9 1.07424 B10 1.07394 B11 1.07395 B12 1.07425 B13 1.07637 B14 1.07425 B15 1.07394 A1 121.67976 A2 103.3759 A3 103.39057 A4 121.67395 A5 119.63898 A6 118.86346 A7 117.45677 A8 118.85885 A9 119.63707 A10 101.08411 A11 91.39224 A12 117.45269 A13 118.84685 A14 119.6411 D1 -64.76086 D2 -0.01388 D3 64.75079 D4 176.03063 D5 -34.42114 D6 -93.85576 D7 34.42352 D8 -176.02199 D9 -124.39841 D10 120.11317 D11 -93.86097 D12 34.45646 D13 -176.01384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.074 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3797 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.639 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 118.8635 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0719 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 91.4055 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6744 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6798 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4568 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4583 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3759 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8589 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.6371 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3948 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0831 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6828 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3906 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.0841 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 91.3922 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.6447 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.849 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6772 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6739 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4527 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4601 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3955 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 91.3954 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.0836 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.8469 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.6411 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6792 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7798 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -93.8558 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0306 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 17.3951 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -34.4211 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 166.9433 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0212 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -120.1477 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.3612 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3899 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 115.4836 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) -0.0076 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 120.123 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) -0.0036 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -115.4947 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7609 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 34.4235 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -176.022 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 93.8744 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -166.9413 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) -17.3868 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0139 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) -124.3984 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 120.1132 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -120.1495 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 115.466 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) -0.0224 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) 124.3559 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) -0.0286 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) -115.517 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7508 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -93.861 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) 176.0272 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 17.4154 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -34.436 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 166.9522 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7363 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 34.4565 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -176.0138 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 93.8739 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -166.9333 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -17.4036 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.381432 3 6 0 1.175620 0.000000 2.106936 4 6 0 2.063086 -1.883098 1.611495 5 6 0 1.152600 -2.445992 0.738227 6 6 0 0.886971 -1.883182 -0.495131 7 1 0 -0.931184 -0.064615 -0.531098 8 1 0 0.776064 0.531803 -0.518562 9 1 0 -0.889495 -0.347953 1.877726 10 1 0 2.024424 0.531859 1.718792 11 1 0 1.138522 -0.064756 3.178280 12 1 0 2.197711 -2.311001 2.587275 13 1 0 2.933380 -1.397203 1.210872 14 1 0 0.410537 -3.106428 1.152627 15 1 0 1.684776 -1.397588 -1.025908 16 1 0 0.126837 -2.311066 -1.121593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412730 1.381463 0.000000 4 C 3.224794 2.802733 2.139887 0.000000 5 C 2.802916 2.779402 2.802993 1.381459 0.000000 6 C 2.139684 2.802603 3.224973 2.412699 1.381479 7 H 1.073938 2.128156 3.376688 4.106487 3.409442 8 H 1.074242 2.120157 2.708450 3.467753 3.254006 9 H 2.106686 1.076373 2.106730 3.338455 3.141715 10 H 2.708397 2.120136 1.074242 2.417648 3.254102 11 H 3.376668 2.128165 1.073940 2.572159 3.409449 12 H 4.106660 3.409504 2.572182 1.073952 2.128253 13 H 3.467435 3.253611 2.417608 1.074246 2.120031 14 H 3.338711 3.141781 3.338556 2.106659 1.076365 15 H 2.417480 3.253768 3.468026 2.708270 2.120031 16 H 2.571981 3.409142 4.106626 3.376683 2.128221 6 7 8 9 10 6 C 0.000000 7 H 2.571802 0.000000 8 H 2.417643 1.808470 0.000000 9 H 3.338144 2.425789 3.047991 0.000000 10 H 3.468094 3.762101 2.562061 3.047991 0.000000 11 H 4.106568 4.247725 3.762167 2.425798 1.808556 12 H 3.376729 4.955854 4.443967 3.726642 2.977607 13 H 2.708213 4.443547 3.371353 4.019949 2.192137 14 H 2.106758 3.726631 4.020349 3.134492 4.020237 15 H 1.074252 2.977398 2.192192 4.019912 3.372166 16 H 1.073938 2.552379 2.977758 3.725944 4.444193 11 12 13 14 15 11 H 0.000000 12 H 2.552800 0.000000 13 H 2.977856 1.808513 0.000000 14 H 3.726258 2.425883 3.047881 0.000000 15 H 4.444100 3.761983 2.561679 3.047923 0.000000 16 H 4.955636 4.247849 3.761945 2.425936 1.808527 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 1.069710 -1.206466 0.178493 2 6 0 1.389582 -0.000251 -0.414029 3 6 0 1.070191 1.206263 0.178215 4 6 0 -1.069696 1.206466 0.178507 5 6 0 -1.389820 0.000232 -0.413903 6 6 0 -1.069974 -1.206234 0.178232 7 1 0 1.275913 -2.124079 -0.339976 8 1 0 1.095920 -1.281044 1.249822 9 1 0 1.567040 -0.000429 -1.475673 10 1 0 1.096493 1.281017 1.249530 11 1 0 1.276652 2.123645 -0.340563 12 1 0 -1.276147 2.124153 -0.339760 13 1 0 -1.095643 1.280805 1.249864 14 1 0 -1.567452 0.000448 -1.475510 15 1 0 -1.096272 -1.280874 1.249565 16 1 0 -1.276466 -2.123697 -0.340388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350263 3.7591192 2.3803916 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8363806779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540469500 A.U. after 12 cycles Convg = 0.7459D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.55D-01 2.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 3.46D-02 6.98D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.17D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.34D-05. 19 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.89D-06. Inverted reduced A of dimension 199 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80359 -0.75959 -0.69098 -0.63893 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48257 -0.45114 -0.43955 Alpha occ. eigenvalues -- -0.39942 -0.38161 -0.37378 -0.35300 -0.34428 Alpha occ. eigenvalues -- -0.33461 -0.23467 -0.20689 Alpha virt. eigenvalues -- 0.00093 0.02225 0.09753 0.11804 0.13196 Alpha virt. eigenvalues -- 0.14516 0.14699 0.17900 0.18952 0.19806 Alpha virt. eigenvalues -- 0.20296 0.23937 0.24200 0.26938 0.33064 Alpha virt. eigenvalues -- 0.36954 0.41461 0.48177 0.50550 0.54230 Alpha virt. eigenvalues -- 0.55706 0.55982 0.57933 0.61239 0.62069 Alpha virt. eigenvalues -- 0.64046 0.64995 0.67851 0.72204 0.74162 Alpha virt. eigenvalues -- 0.78732 0.80562 0.84659 0.86290 0.88311 Alpha virt. eigenvalues -- 0.88546 0.89225 0.90474 0.91757 0.93643 Alpha virt. eigenvalues -- 0.95242 0.96985 0.99362 1.02543 1.13165 Alpha virt. eigenvalues -- 1.15350 1.22153 1.24555 1.29285 1.42459 Alpha virt. eigenvalues -- 1.52170 1.55517 1.56341 1.63381 1.66385 Alpha virt. eigenvalues -- 1.73488 1.77606 1.82367 1.86828 1.91877 Alpha virt. eigenvalues -- 1.97178 2.03278 2.05888 2.07540 2.10077 Alpha virt. eigenvalues -- 2.10212 2.17889 2.19781 2.27048 2.27199 Alpha virt. eigenvalues -- 2.32438 2.33691 2.38866 2.52120 2.53128 Alpha virt. eigenvalues -- 2.59522 2.61011 2.77419 2.82976 2.87284 Alpha virt. eigenvalues -- 2.92560 4.14229 4.27743 4.31847 4.40361 Alpha virt. eigenvalues -- 4.43178 4.54724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096526 0.575890 -0.041923 -0.025132 -0.029097 0.108867 2 C 0.575890 4.718005 0.575918 -0.029087 -0.050108 -0.029093 3 C -0.041923 0.575918 5.096538 0.108809 -0.029078 -0.025136 4 C -0.025132 -0.029087 0.108809 5.096522 0.575923 -0.041918 5 C -0.029097 -0.050108 -0.029078 0.575923 4.718086 0.575859 6 C 0.108867 -0.029093 -0.025136 -0.041918 0.575859 5.096574 7 H 0.366575 -0.025941 0.005721 0.000256 0.000408 -0.008864 8 H 0.372702 -0.035272 -0.009740 0.001410 -0.001677 -0.014701 9 H -0.056212 0.380612 -0.056208 0.000435 -0.001400 0.000436 10 H -0.009740 -0.035274 0.372700 -0.014696 -0.001677 0.001409 11 H 0.005721 -0.025944 0.366575 -0.008851 0.000407 0.000256 12 H 0.000257 0.000408 -0.008859 0.366575 -0.025941 0.005721 13 H 0.001411 -0.001683 -0.014700 0.372693 -0.035285 -0.009742 14 H 0.000437 -0.001405 0.000435 -0.056220 0.380619 -0.056218 15 H -0.014703 -0.001681 0.001410 -0.009743 -0.035275 0.372691 16 H -0.008865 0.000408 0.000257 0.005721 -0.025945 0.366576 7 8 9 10 11 12 1 C 0.366575 0.372702 -0.056212 -0.009740 0.005721 0.000257 2 C -0.025941 -0.035272 0.380612 -0.035274 -0.025944 0.000408 3 C 0.005721 -0.009740 -0.056208 0.372700 0.366575 -0.008859 4 C 0.000256 0.001410 0.000435 -0.014696 -0.008851 0.366575 5 C 0.000408 -0.001677 -0.001400 -0.001677 0.000407 -0.025941 6 C -0.008864 -0.014701 0.000436 0.001409 0.000256 0.005721 7 H 0.567322 -0.042055 -0.007524 -0.000054 -0.000240 -0.000002 8 H -0.042055 0.574889 0.006185 0.005324 -0.000053 -0.000011 9 H -0.007524 0.006185 0.619649 0.006184 -0.007523 0.000077 10 H -0.000054 0.005324 0.006184 0.574879 -0.042048 0.001114 11 H -0.000240 -0.000053 -0.007523 -0.042048 0.567309 -0.002166 12 H -0.000002 -0.000011 0.000077 0.001114 -0.002166 0.567319 13 H -0.000011 -0.000226 -0.000072 -0.005140 0.001115 -0.042052 14 H 0.000077 -0.000072 -0.000458 -0.000072 0.000077 -0.007523 15 H 0.001115 -0.005142 -0.000072 -0.000226 -0.000011 -0.000054 16 H -0.002168 0.001116 0.000077 -0.000011 -0.000002 -0.000240 13 14 15 16 1 C 0.001411 0.000437 -0.014703 -0.008865 2 C -0.001683 -0.001405 -0.001681 0.000408 3 C -0.014700 0.000435 0.001410 0.000257 4 C 0.372693 -0.056220 -0.009743 0.005721 5 C -0.035285 0.380619 -0.035275 -0.025945 6 C -0.009742 -0.056218 0.372691 0.366576 7 H -0.000011 0.000077 0.001115 -0.002168 8 H -0.000226 -0.000072 -0.005142 0.001116 9 H -0.000072 -0.000458 -0.000072 0.000077 10 H -0.005140 -0.000072 -0.000226 -0.000011 11 H 0.001115 0.000077 -0.000011 -0.000002 12 H -0.042052 -0.007523 -0.000054 -0.000240 13 H 0.574922 0.006187 0.005328 -0.000054 14 H 0.006187 0.619678 0.006186 -0.007523 15 H 0.005328 0.006186 0.574897 -0.042046 16 H -0.000054 -0.007523 -0.042046 0.567318 Mulliken atomic charges: 1 1 C -0.342713 2 C -0.015753 3 C -0.342718 4 C -0.342696 5 C -0.015817 6 C -0.342717 7 H 0.145384 8 H 0.147325 9 H 0.115815 10 H 0.147327 11 H 0.145378 12 H 0.145376 13 H 0.147308 14 H 0.115794 15 H 0.147326 16 H 0.145380 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050004 2 C 0.100062 3 C -0.050013 4 C -0.050012 5 C 0.099977 6 C -0.050010 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861416 2 C -0.425416 3 C -0.861386 4 C -0.861489 5 C -0.425284 6 C -0.861498 7 H 0.496201 8 H 0.377869 9 H 0.400161 10 H 0.377845 11 H 0.496211 12 H 0.496276 13 H 0.377755 14 H 0.400133 15 H 0.377820 16 H 0.496217 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012654 2 C -0.025255 3 C 0.012671 4 C 0.012542 5 C -0.025151 6 C 0.012539 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.5194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0002 Z= 0.0569 Tot= 0.0569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6453 YY= -35.5368 ZZ= -35.4737 XY= 0.0008 XZ= 0.0004 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7600 YY= 2.3485 ZZ= 2.4115 XY= 0.0008 XZ= 0.0004 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -0.0002 ZZZ= 1.1655 XYY= 0.0002 XXY= 0.0005 XXZ= -2.1662 XZZ= 0.0016 YZZ= -0.0003 YYZ= -1.5928 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3108 YYYY= -311.9725 ZZZZ= -93.7884 XXXY= 0.0047 XXXZ= 0.0029 YYYX= -0.0006 YYYZ= -0.0006 ZZZX= 0.0003 ZZZY= -0.0004 XXYY= -115.8502 XXZZ= -75.5242 YYZZ= -68.7237 XXYZ= -0.0014 YYXZ= 0.0013 ZZXY= 0.0016 N-N= 2.288363806779D+02 E-N=-1.000092647620D+03 KE= 2.325253502398D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.729 0.006 133.388 0.004 0.004 79.727 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930596 -0.002719226 -0.001934273 2 6 -0.002187740 0.009522885 0.001268407 3 6 0.001105305 -0.002702458 0.001769509 4 6 -0.000858358 0.001560817 0.002886848 5 6 0.005702602 -0.007305153 -0.003161216 6 6 -0.002910121 0.001586038 -0.000778641 7 1 -0.008134365 0.000714559 -0.004911282 8 1 0.006070052 0.004905411 -0.004553536 9 1 -0.008279314 -0.003955685 0.004621505 10 1 0.007065542 0.004903428 -0.002761903 11 1 -0.000083209 0.000711404 0.009498557 12 1 0.002279086 -0.004318918 0.008167219 13 1 0.007684912 0.003598191 -0.003105414 14 1 -0.007436300 -0.005767763 0.004143987 15 1 0.006670930 0.003592974 -0.004913322 16 1 -0.005758426 -0.004326505 -0.006236443 ------------------------------------------------------------------- Cartesian Forces: Max 0.009522885 RMS 0.004874035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012894754 RMS 0.004349146 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03704 0.00247 0.00747 0.00943 0.01300 Eigenvalues --- 0.01492 0.02540 0.02667 0.03227 0.03332 Eigenvalues --- 0.03975 0.04145 0.04424 0.05093 0.05420 Eigenvalues --- 0.05568 0.05581 0.05663 0.05899 0.06185 Eigenvalues --- 0.07164 0.07250 0.08425 0.11017 0.11046 Eigenvalues --- 0.12231 0.13665 0.18816 0.37754 0.38004 Eigenvalues --- 0.38202 0.38326 0.38583 0.38812 0.38869 Eigenvalues --- 0.38877 0.38883 0.39096 0.40949 0.46160 Eigenvalues --- 0.46438 0.54993 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D20 1 0.56593 -0.56588 -0.12126 0.12120 0.12119 D36 D38 D17 D5 D35 1 -0.12117 -0.11909 0.11906 0.11904 -0.11904 RFO step: Lambda0=4.045174102D-09 Lambda=-4.88300386D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02856342 RMS(Int)= 0.00011040 Iteration 2 RMS(Cart)= 0.00010342 RMS(Int)= 0.00003390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.01289 0.00000 0.02235 0.02235 2.63288 R2 4.04342 0.00646 0.00000 0.09046 0.09046 4.13388 R3 2.02945 0.00944 0.00000 0.02367 0.02367 2.05312 R4 2.03002 0.00901 0.00000 0.02286 0.02286 2.05288 R5 2.61059 0.01285 0.00000 0.02231 0.02231 2.63290 R6 2.03405 0.01025 0.00000 0.02641 0.02641 2.06046 R7 4.04380 0.00647 0.00000 0.09008 0.09008 4.13388 R8 2.03002 0.00901 0.00000 0.02286 0.02286 2.05288 R9 2.02945 0.00944 0.00000 0.02367 0.02367 2.05312 R10 2.61058 0.01286 0.00000 0.02231 0.02231 2.63289 R11 2.02947 0.00943 0.00000 0.02364 0.02364 2.05312 R12 2.03003 0.00901 0.00000 0.02285 0.02285 2.05288 R13 2.61062 0.01288 0.00000 0.02228 0.02228 2.63290 R14 2.03404 0.01026 0.00000 0.02643 0.02643 2.06046 R15 2.03004 0.00901 0.00000 0.02284 0.02284 2.05288 R16 2.02945 0.00944 0.00000 0.02367 0.02367 2.05312 A1 1.80432 0.00058 0.00000 0.00485 0.00478 1.80910 A2 2.08809 -0.00012 0.00000 0.00000 -0.00010 2.08800 A3 2.07456 -0.00011 0.00000 -0.00016 -0.00016 2.07440 A4 1.76404 0.00090 0.00000 0.01448 0.01448 1.77851 A5 1.59533 -0.00047 0.00000 -0.00966 -0.00963 1.58570 A6 2.00145 -0.00032 0.00000 -0.00530 -0.00526 1.99618 A7 2.12371 0.00036 0.00000 0.00726 0.00723 2.13094 A8 2.05001 -0.00034 0.00000 -0.00505 -0.00504 2.04496 A9 2.05003 -0.00034 0.00000 -0.00507 -0.00507 2.04496 A10 1.80425 0.00059 0.00000 0.00493 0.00486 1.80911 A11 2.07448 -0.00010 0.00000 -0.00007 -0.00007 2.07441 A12 2.08806 -0.00012 0.00000 0.00000 -0.00010 2.08796 A13 1.59514 -0.00047 0.00000 -0.00952 -0.00950 1.58565 A14 1.76423 0.00089 0.00000 0.01437 0.01437 1.77860 A15 2.00159 -0.00032 0.00000 -0.00544 -0.00540 1.99619 A16 1.80451 0.00058 0.00000 0.00471 0.00465 1.80915 A17 1.76425 0.00089 0.00000 0.01432 0.01431 1.77857 A18 1.59510 -0.00047 0.00000 -0.00946 -0.00943 1.58566 A19 2.08819 -0.00012 0.00000 -0.00008 -0.00017 2.08802 A20 2.07431 -0.00009 0.00000 0.00004 0.00005 2.07435 A21 2.00149 -0.00032 0.00000 -0.00536 -0.00532 1.99617 A22 2.12361 0.00036 0.00000 0.00733 0.00730 2.13091 A23 2.04994 -0.00033 0.00000 -0.00497 -0.00497 2.04496 A24 2.05007 -0.00035 0.00000 -0.00510 -0.00510 2.04497 A25 1.80459 0.00058 0.00000 0.00464 0.00457 1.80916 A26 1.59515 -0.00047 0.00000 -0.00955 -0.00953 1.58562 A27 1.76424 0.00089 0.00000 0.01435 0.01435 1.77859 A28 2.07427 -0.00009 0.00000 0.00011 0.00011 2.07438 A29 2.08813 -0.00013 0.00000 -0.00005 -0.00014 2.08799 A30 2.00153 -0.00033 0.00000 -0.00539 -0.00536 1.99617 D1 1.13062 -0.00143 0.00000 -0.01432 -0.01433 1.11629 D2 -1.63809 -0.00038 0.00000 -0.00452 -0.00453 -1.64262 D3 3.07231 0.00004 0.00000 0.00712 0.00710 3.07942 D4 0.30360 0.00108 0.00000 0.01692 0.01691 0.32051 D5 -0.60076 -0.00118 0.00000 -0.00569 -0.00568 -0.60644 D6 2.91371 -0.00013 0.00000 0.00411 0.00412 2.91783 D7 -0.00037 0.00001 0.00000 0.00017 0.00017 -0.00020 D8 -2.09697 0.00014 0.00000 0.00205 0.00207 -2.09490 D9 2.17051 0.00048 0.00000 0.00803 0.00811 2.17862 D10 -2.17101 -0.00047 0.00000 -0.00788 -0.00796 -2.17897 D11 2.01557 -0.00033 0.00000 -0.00600 -0.00606 2.00951 D12 -0.00013 0.00000 0.00000 -0.00001 -0.00002 -0.00015 D13 2.09654 -0.00014 0.00000 -0.00199 -0.00200 2.09454 D14 -0.00006 -0.00001 0.00000 -0.00010 -0.00010 -0.00017 D15 -2.01576 0.00033 0.00000 0.00588 0.00594 -2.00983 D16 -1.13029 0.00143 0.00000 0.01417 0.01419 -1.11610 D17 0.60080 0.00118 0.00000 0.00578 0.00577 0.60658 D18 -3.07216 -0.00004 0.00000 -0.00718 -0.00716 -3.07933 D19 1.63842 0.00038 0.00000 0.00438 0.00439 1.64280 D20 -2.91367 0.00014 0.00000 -0.00401 -0.00403 -2.91770 D21 -0.30346 -0.00108 0.00000 -0.01697 -0.01696 -0.32042 D22 -0.00024 0.00000 0.00000 0.00006 0.00005 -0.00019 D23 -2.17116 -0.00047 0.00000 -0.00779 -0.00786 -2.17902 D24 2.09637 -0.00014 0.00000 -0.00185 -0.00187 2.09450 D25 -2.09700 0.00014 0.00000 0.00206 0.00208 -2.09492 D26 2.01526 -0.00033 0.00000 -0.00578 -0.00584 2.00943 D27 -0.00039 0.00000 0.00000 0.00015 0.00015 -0.00024 D28 2.17042 0.00047 0.00000 0.00809 0.00816 2.17858 D29 -0.00050 0.00000 0.00000 0.00024 0.00025 -0.00025 D30 -2.01615 0.00034 0.00000 0.00618 0.00623 -2.00992 D31 1.13011 -0.00141 0.00000 -0.01390 -0.01391 1.11621 D32 -1.63818 -0.00038 0.00000 -0.00445 -0.00445 -1.64263 D33 3.07225 0.00004 0.00000 0.00721 0.00719 3.07945 D34 0.30396 0.00107 0.00000 0.01666 0.01665 0.32061 D35 -0.60102 -0.00117 0.00000 -0.00548 -0.00548 -0.60650 D36 2.91387 -0.00013 0.00000 0.00397 0.00398 2.91785 D37 -1.12986 0.00141 0.00000 0.01383 0.01384 -1.11602 D38 0.60138 0.00117 0.00000 0.00528 0.00528 0.60666 D39 -3.07202 -0.00005 0.00000 -0.00729 -0.00727 -3.07929 D40 1.63841 0.00038 0.00000 0.00440 0.00440 1.64281 D41 -2.91354 0.00014 0.00000 -0.00415 -0.00416 -2.91769 D42 -0.30375 -0.00108 0.00000 -0.01672 -0.01671 -0.32046 Item Value Threshold Converged? Maximum Force 0.012895 0.000450 NO RMS Force 0.004349 0.000300 NO Maximum Displacement 0.077318 0.001800 NO RMS Displacement 0.028570 0.001200 NO Predicted change in Energy=-2.510913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017359 0.020280 -0.004968 2 6 0 -0.012173 0.030062 1.388247 3 6 0 1.170825 0.020247 2.124192 4 6 0 2.078092 -1.904800 1.617767 5 6 0 1.167824 -2.474004 0.729729 6 6 0 0.889634 -1.904938 -0.511227 7 1 0 -0.962556 -0.030176 -0.538314 8 1 0 0.769305 0.548887 -0.535878 9 1 0 -0.914726 -0.317190 1.891910 10 1 0 2.035686 0.548953 1.733535 11 1 0 1.128410 -0.030321 3.208649 12 1 0 2.221833 -2.349726 2.598473 13 1 0 2.956232 -1.404492 1.219402 14 1 0 0.419018 -3.147343 1.147779 15 1 0 1.689591 -1.404757 -1.049763 16 1 0 0.130214 -2.349906 -1.148163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393259 0.000000 3 C 2.438259 1.393268 0.000000 4 C 3.275686 2.857548 2.187557 0.000000 5 C 2.857602 2.845414 2.857590 1.393267 0.000000 6 C 2.187555 2.857530 3.275796 2.438247 1.393269 7 H 1.086463 2.149068 3.412154 4.172343 3.481199 8 H 1.086338 2.140594 2.741652 3.517342 3.301280 9 H 2.125394 1.090349 2.125404 3.398914 3.215512 10 H 2.741693 2.140608 1.086337 2.456849 3.301376 11 H 3.412138 2.149056 1.086463 2.635617 3.481118 12 H 4.172387 3.481210 2.635589 1.086464 2.149089 13 H 3.517286 3.301194 2.456869 1.086340 2.140570 14 H 3.398984 3.215533 3.398857 2.125401 1.090349 15 H 2.456828 3.301302 3.517633 2.741658 2.140589 16 H 2.635612 3.481076 4.172386 3.412142 2.149073 6 7 8 9 10 6 C 0.000000 7 H 2.635541 0.000000 8 H 2.456897 1.826106 0.000000 9 H 3.398783 2.447581 3.078994 0.000000 10 H 3.517666 3.806067 2.598837 3.078996 0.000000 11 H 4.172371 4.290906 3.806037 2.447549 1.826108 12 H 3.412158 5.035879 4.509540 3.803740 3.030695 13 H 2.741597 4.509458 3.417506 4.076617 2.219839 14 H 2.125407 3.803734 4.076705 3.215956 4.076682 15 H 1.086339 3.030666 2.219849 4.076605 3.418115 16 H 1.086463 2.635756 3.030896 3.803403 4.509810 11 12 13 14 15 11 H 0.000000 12 H 2.635817 0.000000 13 H 3.030905 1.826101 0.000000 14 H 3.803453 2.447621 3.078981 0.000000 15 H 4.509775 3.806031 2.598748 3.078986 0.000000 16 H 5.035740 4.290938 3.805989 2.447583 1.826102 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 1.093654 -1.219212 0.177179 2 6 0 1.422684 -0.000169 -0.411755 3 6 0 1.093924 1.219047 0.176996 4 6 0 -1.093633 1.219208 0.177182 5 6 0 -1.422730 0.000166 -0.411735 6 6 0 -1.093901 -1.219039 0.177002 7 1 0 1.317680 -2.145611 -0.344355 8 1 0 1.109746 -1.299398 1.260435 9 1 0 1.607936 -0.000273 -1.486252 10 1 0 1.110152 1.299439 1.260233 11 1 0 1.318095 2.145294 -0.344747 12 1 0 -1.317722 2.145628 -0.344292 13 1 0 -1.109687 1.299346 1.260443 14 1 0 -1.608020 0.000269 -1.486225 15 1 0 -1.110103 -1.299402 1.260243 16 1 0 -1.318075 -2.145310 -0.344697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485083 3.6076449 2.2983647 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6828143853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058812 A.U. after 11 cycles Convg = 0.9263D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332564 0.000167678 0.000152594 2 6 -0.000016270 0.000936359 0.000013035 3 6 -0.000307758 0.000168086 0.000198399 4 6 -0.000032044 -0.000399478 0.000046622 5 6 0.000665223 -0.000524898 -0.000371150 6 6 -0.000056339 -0.000398489 0.000004065 7 1 -0.000374312 0.000167036 -0.000227480 8 1 0.000271568 0.000208109 -0.000216897 9 1 -0.000391194 -0.000278057 0.000218384 10 1 0.000327118 0.000208030 -0.000117023 11 1 -0.000000937 0.000166635 0.000438117 12 1 0.000201170 -0.000271151 0.000322576 13 1 0.000344556 0.000172671 -0.000124533 14 1 -0.000417224 -0.000223468 0.000232722 15 1 0.000286887 0.000172907 -0.000226798 16 1 -0.000167881 -0.000271970 -0.000342633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936359 RMS 0.000305203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000991943 RMS 0.000248612 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03704 0.00247 0.00747 0.00935 0.01300 Eigenvalues --- 0.01494 0.02540 0.02667 0.03229 0.03332 Eigenvalues --- 0.03975 0.04145 0.04424 0.05093 0.05420 Eigenvalues --- 0.05563 0.05568 0.05663 0.05894 0.06185 Eigenvalues --- 0.07068 0.07250 0.08249 0.11017 0.11046 Eigenvalues --- 0.12231 0.13664 0.18773 0.37754 0.37870 Eigenvalues --- 0.38202 0.38326 0.38583 0.38812 0.38822 Eigenvalues --- 0.38877 0.38883 0.38892 0.40948 0.46155 Eigenvalues --- 0.46435 0.54708 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D20 1 0.56701 -0.56697 -0.12132 0.12125 0.12125 D36 D38 D17 D35 D5 1 -0.12123 -0.11919 0.11916 -0.11914 0.11913 RFO step: Lambda0=5.880781973D-13 Lambda=-5.75448155D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525122 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R2 4.13388 0.00099 0.00000 0.02911 0.02911 4.16299 R3 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R5 2.63290 0.00052 0.00000 0.00015 0.00015 2.63304 R6 2.06046 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13388 0.00099 0.00000 0.02911 0.02911 4.16299 R8 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R9 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R10 2.63289 0.00052 0.00000 0.00015 0.00015 2.63304 R11 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R12 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R13 2.63290 0.00052 0.00000 0.00015 0.00015 2.63304 R14 2.06046 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R16 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80910 0.00009 0.00000 -0.00222 -0.00222 1.80689 A2 2.08800 -0.00003 0.00000 0.00137 0.00137 2.08936 A3 2.07440 -0.00001 0.00000 0.00123 0.00122 2.07562 A4 1.77851 0.00013 0.00000 0.00081 0.00081 1.77933 A5 1.58570 -0.00010 0.00000 -0.00495 -0.00495 1.58075 A6 1.99618 -0.00003 0.00000 0.00063 0.00063 1.99681 A7 2.13094 0.00000 0.00000 0.00268 0.00268 2.13362 A8 2.04496 -0.00002 0.00000 -0.00046 -0.00047 2.04450 A9 2.04496 -0.00002 0.00000 -0.00046 -0.00047 2.04450 A10 1.80911 0.00009 0.00000 -0.00223 -0.00222 1.80689 A11 2.07441 -0.00001 0.00000 0.00122 0.00121 2.07562 A12 2.08796 -0.00003 0.00000 0.00140 0.00140 2.08936 A13 1.58565 -0.00010 0.00000 -0.00490 -0.00490 1.58074 A14 1.77860 0.00013 0.00000 0.00074 0.00074 1.77934 A15 1.99619 -0.00003 0.00000 0.00063 0.00062 1.99681 A16 1.80915 0.00009 0.00000 -0.00226 -0.00226 1.80689 A17 1.77857 0.00013 0.00000 0.00077 0.00077 1.77933 A18 1.58566 -0.00010 0.00000 -0.00492 -0.00492 1.58075 A19 2.08802 -0.00003 0.00000 0.00135 0.00134 2.08936 A20 2.07435 -0.00001 0.00000 0.00128 0.00127 2.07562 A21 1.99617 -0.00003 0.00000 0.00064 0.00064 1.99681 A22 2.13091 0.00000 0.00000 0.00271 0.00270 2.13362 A23 2.04496 -0.00002 0.00000 -0.00046 -0.00047 2.04450 A24 2.04497 -0.00002 0.00000 -0.00047 -0.00047 2.04450 A25 1.80916 0.00009 0.00000 -0.00227 -0.00227 1.80689 A26 1.58562 -0.00010 0.00000 -0.00489 -0.00489 1.58074 A27 1.77859 0.00013 0.00000 0.00075 0.00075 1.77934 A28 2.07438 -0.00001 0.00000 0.00125 0.00124 2.07562 A29 2.08799 -0.00003 0.00000 0.00138 0.00137 2.08936 A30 1.99617 -0.00003 0.00000 0.00064 0.00063 1.99681 D1 1.11629 -0.00019 0.00000 0.00312 0.00312 1.11941 D2 -1.64262 -0.00006 0.00000 -0.00193 -0.00193 -1.64455 D3 3.07942 0.00003 0.00000 0.00323 0.00323 3.08264 D4 0.32051 0.00016 0.00000 -0.00182 -0.00182 0.31869 D5 -0.60644 -0.00012 0.00000 0.00991 0.00991 -0.59653 D6 2.91783 0.00001 0.00000 0.00486 0.00486 2.92270 D7 -0.00020 0.00000 0.00000 0.00017 0.00017 -0.00003 D8 -2.09490 0.00003 0.00000 0.00064 0.00063 -2.09427 D9 2.17862 0.00006 0.00000 0.00107 0.00106 2.17968 D10 -2.17897 -0.00006 0.00000 -0.00077 -0.00076 -2.17973 D11 2.00951 -0.00004 0.00000 -0.00030 -0.00031 2.00921 D12 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D13 2.09454 -0.00003 0.00000 -0.00033 -0.00032 2.09422 D14 -0.00017 0.00000 0.00000 0.00014 0.00014 -0.00003 D15 -2.00983 0.00004 0.00000 0.00057 0.00057 -2.00925 D16 -1.11610 0.00018 0.00000 -0.00327 -0.00327 -1.11938 D17 0.60658 0.00012 0.00000 -0.01002 -0.01002 0.59655 D18 -3.07933 -0.00003 0.00000 -0.00331 -0.00331 -3.08263 D19 1.64280 0.00006 0.00000 0.00177 0.00177 1.64458 D20 -2.91770 -0.00001 0.00000 -0.00498 -0.00498 -2.92268 D21 -0.32042 -0.00015 0.00000 0.00174 0.00174 -0.31868 D22 -0.00019 0.00000 0.00000 0.00016 0.00016 -0.00003 D23 -2.17902 -0.00006 0.00000 -0.00072 -0.00071 -2.17974 D24 2.09450 -0.00003 0.00000 -0.00029 -0.00028 2.09422 D25 -2.09492 0.00003 0.00000 0.00065 0.00065 -2.09427 D26 2.00943 -0.00004 0.00000 -0.00022 -0.00023 2.00920 D27 -0.00024 0.00000 0.00000 0.00021 0.00021 -0.00003 D28 2.17858 0.00006 0.00000 0.00110 0.00110 2.17968 D29 -0.00025 0.00000 0.00000 0.00022 0.00022 -0.00003 D30 -2.00992 0.00004 0.00000 0.00065 0.00066 -2.00926 D31 1.11621 -0.00018 0.00000 0.00319 0.00319 1.11939 D32 -1.64263 -0.00006 0.00000 -0.00192 -0.00192 -1.64455 D33 3.07945 0.00003 0.00000 0.00320 0.00320 3.08265 D34 0.32061 0.00015 0.00000 -0.00191 -0.00191 0.31870 D35 -0.60650 -0.00012 0.00000 0.00996 0.00996 -0.59654 D36 2.91785 0.00001 0.00000 0.00485 0.00485 2.92270 D37 -1.11602 0.00018 0.00000 -0.00335 -0.00335 -1.11937 D38 0.60666 0.00011 0.00000 -0.01009 -0.01009 0.59656 D39 -3.07929 -0.00003 0.00000 -0.00334 -0.00334 -3.08263 D40 1.64281 0.00006 0.00000 0.00177 0.00177 1.64458 D41 -2.91769 -0.00001 0.00000 -0.00498 -0.00498 -2.92267 D42 -0.32046 -0.00015 0.00000 0.00177 0.00178 -0.31868 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.014627 0.001800 NO RMS Displacement 0.005254 0.001200 NO Predicted change in Energy=-2.884366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021245 0.026933 -0.003944 2 6 0 -0.014134 0.034183 1.389364 3 6 0 1.168018 0.026960 2.126846 4 6 0 2.081597 -1.911706 1.616957 5 6 0 1.169744 -2.478118 0.728636 6 6 0 0.892294 -1.911757 -0.513809 7 1 0 -0.966935 -0.022617 -0.537643 8 1 0 0.768044 0.551181 -0.536388 9 1 0 -0.917479 -0.312742 1.893554 10 1 0 2.035530 0.551224 1.734571 11 1 0 1.125812 -0.022580 3.211919 12 1 0 2.226079 -2.357332 2.597855 13 1 0 2.958063 -1.406470 1.219647 14 1 0 0.420684 -3.152427 1.146745 15 1 0 1.690535 -1.406541 -1.051282 16 1 0 0.133243 -2.357413 -1.151658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393345 0.000000 3 C 2.440207 1.393346 0.000000 4 C 3.287490 2.868862 2.202961 0.000000 5 C 2.868869 2.854783 2.868868 1.393346 0.000000 6 C 2.202960 2.868861 3.287507 2.440206 1.393346 7 H 1.087023 2.150444 3.414671 4.183839 3.492613 8 H 1.086880 2.141871 2.743648 3.525355 3.307310 9 H 2.125821 1.091145 2.125822 3.409934 3.225273 10 H 2.743654 2.141873 1.086880 2.466167 3.307325 11 H 3.414670 2.150443 1.087023 2.650703 3.492605 12 H 4.183844 3.492614 2.650696 1.087023 2.150445 13 H 3.525350 3.307301 2.466169 1.086881 2.141869 14 H 3.409944 3.225278 3.409927 2.125822 1.091145 15 H 2.466162 3.307315 3.525400 2.743651 2.141871 16 H 2.650702 3.492599 4.183847 3.414669 2.150444 6 7 8 9 10 6 C 0.000000 7 H 2.650689 0.000000 8 H 2.466173 1.827402 0.000000 9 H 3.409915 2.448946 3.080904 0.000000 10 H 3.525404 3.808811 2.600726 3.080905 0.000000 11 H 4.183846 4.294043 3.808807 2.448942 1.827401 12 H 3.414671 5.047532 4.517610 3.815540 3.039945 13 H 2.743644 4.517602 3.422315 4.082917 2.224586 14 H 2.125822 3.815542 4.082929 3.226796 4.082927 15 H 1.086880 3.039938 2.224585 4.082915 3.422403 16 H 1.087023 2.653051 3.039975 3.815497 4.517652 11 12 13 14 15 11 H 0.000000 12 H 2.653060 0.000000 13 H 3.039974 1.827401 0.000000 14 H 3.815506 2.448948 3.080904 0.000000 15 H 4.517648 3.808808 2.600720 3.080904 0.000000 16 H 5.047519 4.294044 3.808804 2.448944 1.827400 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 1.101458 -1.220119 0.177008 2 6 0 1.427388 -0.000028 -0.411685 3 6 0 1.101505 1.220089 0.176981 4 6 0 -1.101456 1.220118 0.177008 5 6 0 -1.427394 0.000028 -0.411682 6 6 0 -1.101502 -1.220088 0.176983 7 1 0 1.326489 -2.147048 -0.344320 8 1 0 1.112263 -1.300363 1.260868 9 1 0 1.613391 -0.000044 -1.486860 10 1 0 1.112331 1.300363 1.260839 11 1 0 1.326565 2.146995 -0.344375 12 1 0 -1.326495 2.147048 -0.344315 13 1 0 -1.112255 1.300360 1.260869 14 1 0 -1.613405 0.000043 -1.486856 15 1 0 -1.112322 -1.300360 1.260841 16 1 0 -1.326562 -2.146996 -0.344370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423643 3.5748245 2.2834935 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2324358258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543091935 A.U. after 9 cycles Convg = 0.1181D-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 -0.000042929 0.000072437 0.000033268 2 6 -0.000042138 0.000121617 0.000024198 3 6 -0.000051175 0.000072751 0.000018335 4 6 0.000023823 -0.000085043 -0.000022875 5 6 0.000064654 -0.000106689 -0.000036152 6 6 0.000032355 -0.000084872 -0.000008241 7 1 0.000008342 0.000029999 0.000018303 8 1 -0.000014338 0.000005728 0.000010643 9 1 0.000010977 -0.000001518 -0.000006128 10 1 -0.000016630 0.000005658 0.000006486 11 1 -0.000011059 0.000029729 -0.000016697 12 1 0.000011094 -0.000017651 -0.000029142 13 1 -0.000005456 -0.000017924 0.000000488 14 1 0.000004999 0.000011290 -0.000002746 15 1 -0.000003197 -0.000017822 0.000004459 16 1 0.000030677 -0.000017689 0.000005800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121617 RMS 0.000039261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191302 RMS 0.000033580 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03704 0.00247 0.00747 0.00879 0.01300 Eigenvalues --- 0.01497 0.02539 0.02667 0.03221 0.03332 Eigenvalues --- 0.03975 0.04145 0.04424 0.05093 0.05420 Eigenvalues --- 0.05502 0.05568 0.05663 0.05892 0.06185 Eigenvalues --- 0.06856 0.07250 0.08019 0.11017 0.11045 Eigenvalues --- 0.12231 0.13664 0.18684 0.37753 0.37876 Eigenvalues --- 0.38202 0.38326 0.38583 0.38812 0.38829 Eigenvalues --- 0.38877 0.38883 0.38894 0.40948 0.46153 Eigenvalues --- 0.46434 0.54711 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D20 1 0.56701 -0.56696 -0.12152 0.12146 0.12146 D36 D38 D17 D35 D5 1 -0.12144 -0.11944 0.11940 -0.11939 0.11937 RFO step: Lambda0=8.475858904D-15 Lambda=-2.18670904D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123077 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16299 0.00019 0.00000 0.00694 0.00694 4.16994 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16299 0.00019 0.00000 0.00694 0.00694 4.16994 R8 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R9 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R12 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R13 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A2 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A3 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A4 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A5 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A11 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A12 2.08936 -0.00001 0.00000 0.00023 0.00023 2.08959 A13 1.58074 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A14 1.77934 0.00002 0.00000 0.00009 0.00009 1.77943 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A17 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A18 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A19 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A20 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A23 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A26 1.58074 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A27 1.77934 0.00002 0.00000 0.00009 0.00009 1.77943 A28 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A29 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 1.11941 -0.00003 0.00000 0.00093 0.00093 1.12033 D2 -1.64455 -0.00001 0.00000 -0.00078 -0.00078 -1.64533 D3 3.08264 0.00001 0.00000 0.00077 0.00077 3.08342 D4 0.31869 0.00003 0.00000 -0.00093 -0.00093 0.31776 D5 -0.59653 -0.00003 0.00000 0.00245 0.00246 -0.59408 D6 2.92270 -0.00001 0.00000 0.00075 0.00075 2.92345 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 -2.09427 0.00001 0.00000 0.00015 0.00015 -2.09413 D9 2.17968 0.00000 0.00000 0.00008 0.00008 2.17977 D10 -2.17973 0.00000 0.00000 -0.00003 -0.00003 -2.17976 D11 2.00921 0.00000 0.00000 0.00009 0.00009 2.00929 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 2.09422 -0.00001 0.00000 -0.00009 -0.00009 2.09413 D14 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D15 -2.00925 0.00000 0.00000 -0.00004 -0.00004 -2.00929 D16 -1.11938 0.00003 0.00000 -0.00095 -0.00095 -1.12033 D17 0.59655 0.00003 0.00000 -0.00248 -0.00248 0.59408 D18 -3.08263 -0.00001 0.00000 -0.00078 -0.00078 -3.08342 D19 1.64458 0.00001 0.00000 0.00075 0.00075 1.64533 D20 -2.92268 0.00001 0.00000 -0.00077 -0.00077 -2.92345 D21 -0.31868 -0.00003 0.00000 0.00092 0.00092 -0.31776 D22 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D23 -2.17974 0.00000 0.00000 -0.00002 -0.00002 -2.17976 D24 2.09422 -0.00001 0.00000 -0.00009 -0.00009 2.09413 D25 -2.09427 0.00001 0.00000 0.00015 0.00015 -2.09413 D26 2.00920 0.00000 0.00000 0.00010 0.00009 2.00929 D27 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D28 2.17968 0.00000 0.00000 0.00009 0.00009 2.17977 D29 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D30 -2.00926 0.00000 0.00000 -0.00003 -0.00003 -2.00929 D31 1.11939 -0.00003 0.00000 0.00094 0.00094 1.12033 D32 -1.64455 -0.00001 0.00000 -0.00078 -0.00078 -1.64533 D33 3.08265 0.00001 0.00000 0.00077 0.00077 3.08342 D34 0.31870 0.00003 0.00000 -0.00094 -0.00094 0.31776 D35 -0.59654 -0.00003 0.00000 0.00246 0.00246 -0.59408 D36 2.92270 -0.00001 0.00000 0.00075 0.00075 2.92345 D37 -1.11937 0.00003 0.00000 -0.00097 -0.00097 -1.12033 D38 0.59656 0.00003 0.00000 -0.00249 -0.00249 0.59408 D39 -3.08263 -0.00001 0.00000 -0.00079 -0.00079 -3.08342 D40 1.64458 0.00001 0.00000 0.00075 0.00075 1.64533 D41 -2.92267 0.00001 0.00000 -0.00077 -0.00077 -2.92345 D42 -0.31868 -0.00003 0.00000 0.00093 0.00093 -0.31776 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003327 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-1.093354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022053 0.028534 -0.003538 2 6 0 -0.014657 0.035071 1.389659 3 6 0 1.167267 0.028570 2.127298 4 6 0 2.082356 -1.913340 1.616579 5 6 0 1.170102 -2.479103 0.728433 6 6 0 0.893039 -1.913374 -0.514260 7 1 0 -0.967697 -0.020885 -0.537261 8 1 0 0.767795 0.551754 -0.536106 9 1 0 -0.918125 -0.311390 1.893933 10 1 0 2.035171 0.551792 1.734579 11 1 0 1.125134 -0.020819 3.212347 12 1 0 2.226951 -2.358990 2.597411 13 1 0 2.958256 -1.407084 1.219400 14 1 0 0.421303 -3.153787 1.146382 15 1 0 1.690882 -1.407119 -1.051288 16 1 0 0.134126 -2.359052 -1.152200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290013 2.871456 2.206635 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290012 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494996 8 H 1.086852 2.141907 2.743542 3.526870 3.308626 9 H 2.125768 1.091137 2.125768 3.412631 3.227702 10 H 2.743541 2.141907 1.086852 2.468405 3.308625 11 H 3.414731 2.150451 1.086989 2.654126 3.494998 12 H 4.186075 3.494996 2.654126 1.086989 2.150450 13 H 3.526870 3.308626 2.468405 1.086852 2.141907 14 H 3.412631 3.227702 3.412632 2.125768 1.091137 15 H 2.468405 3.308625 3.526866 2.743541 2.141907 16 H 2.654125 3.494998 4.186075 3.414731 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 2.468405 1.827525 0.000000 9 H 3.412632 2.448990 3.080979 0.000000 10 H 3.526866 3.808731 2.600433 3.080979 0.000000 11 H 4.186076 4.294124 3.808731 2.448990 1.827525 12 H 3.414731 5.049622 4.518905 3.818252 3.042024 13 H 2.743542 4.518905 3.423005 4.084344 2.225913 14 H 2.125768 3.818252 4.084343 3.229879 4.084343 15 H 1.086852 3.042024 2.225913 4.084344 3.422999 16 H 1.086989 2.656913 3.042022 3.818255 4.518902 11 12 13 14 15 11 H 0.000000 12 H 2.656914 0.000000 13 H 3.042023 1.827525 0.000000 14 H 3.818255 2.448990 3.080979 0.000000 15 H 4.518902 3.808731 2.600434 3.080979 0.000000 16 H 5.049623 4.294124 3.808731 2.448990 1.827525 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 -1.103319 1.220137 0.177007 2 6 0 -1.428456 -0.000002 -0.411759 3 6 0 -1.103316 -1.220139 0.177009 4 6 0 1.103319 -1.220137 0.177007 5 6 0 1.428456 0.000002 -0.411759 6 6 0 1.103316 1.220139 0.177009 7 1 0 -1.328458 2.147060 -0.344213 8 1 0 -1.112958 1.300217 1.260861 9 1 0 -1.614940 -0.000002 -1.486842 10 1 0 -1.112955 -1.300216 1.260863 11 1 0 -1.328455 -2.147063 -0.344209 12 1 0 1.328458 -2.147060 -0.344213 13 1 0 1.112959 -1.300217 1.260861 14 1 0 1.614940 0.000002 -1.486842 15 1 0 1.112955 1.300217 1.260863 16 1 0 1.328455 2.147063 -0.344209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421882 3.5671206 2.2803280 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458793937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 12 cycles Convg = 0.6245D-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 -0.000000576 0.000004759 -0.000000907 2 6 -0.000008857 0.000002928 0.000004922 3 6 0.000000463 0.000004798 0.000000974 4 6 0.000003931 -0.000002662 -0.000000952 5 6 -0.000002697 -0.000010109 0.000001501 6 6 0.000002877 -0.000002683 -0.000002865 7 1 0.000005229 0.000001245 0.000003978 8 1 -0.000004644 -0.000001351 0.000003235 9 1 0.000007173 0.000002707 -0.000004000 10 1 -0.000005187 -0.000001349 0.000002263 11 1 -0.000000641 0.000001217 -0.000006534 12 1 -0.000000744 0.000001511 -0.000006448 13 1 -0.000003947 -0.000003959 0.000001555 14 1 0.000005915 0.000005389 -0.000003302 15 1 -0.000003391 -0.000003969 0.000002531 16 1 0.000005095 0.000001527 0.000004050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010109 RMS 0.000004034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008656 RMS 0.000002978 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03704 0.00247 0.00747 0.00885 0.01300 Eigenvalues --- 0.01497 0.02539 0.02667 0.03221 0.03332 Eigenvalues --- 0.03975 0.04145 0.04424 0.05093 0.05420 Eigenvalues --- 0.05506 0.05568 0.05663 0.05892 0.06185 Eigenvalues --- 0.06882 0.07250 0.08037 0.11016 0.11045 Eigenvalues --- 0.12231 0.13664 0.18690 0.37753 0.37866 Eigenvalues --- 0.38202 0.38326 0.38583 0.38812 0.38813 Eigenvalues --- 0.38877 0.38883 0.38887 0.40948 0.46153 Eigenvalues --- 0.46434 0.54690 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D20 1 0.56699 -0.56695 -0.12157 0.12150 0.12150 D36 D38 D17 D35 D5 1 -0.12148 -0.11949 0.11945 -0.11944 0.11943 RFO step: Lambda0=1.110223025D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R12 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A12 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A13 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A14 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A18 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A19 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A20 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D6 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D9 2.17977 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D18 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D21 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D24 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D25 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D26 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D34 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D35 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D36 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.622562D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.087 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0869 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,8) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9392 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.7244 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5082 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9537 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.9537 -DE/DX = 0.0 ! ! A18 A(3,4,13) 90.5082 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.7244 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.9392 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.7244 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1903 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6668 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 18.2061 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -34.0382 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 167.5011 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -119.9846 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.8914 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8912 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.1241 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0001 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0001 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1904 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.0382 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -176.6669 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -167.5012 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -18.2062 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -124.8912 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 119.9849 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -119.9846 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 115.1241 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0001 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 124.8914 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0001 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -115.1238 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -94.2704 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 18.2061 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -34.0382 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 167.5011 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1904 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.0381 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -176.6669 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 94.2703 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -167.5012 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -18.2062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022053 0.028534 -0.003538 2 6 0 -0.014657 0.035071 1.389659 3 6 0 1.167267 0.028570 2.127298 4 6 0 2.082356 -1.913340 1.616579 5 6 0 1.170102 -2.479103 0.728433 6 6 0 0.893039 -1.913374 -0.514260 7 1 0 -0.967697 -0.020885 -0.537261 8 1 0 0.767795 0.551754 -0.536106 9 1 0 -0.918125 -0.311390 1.893933 10 1 0 2.035171 0.551792 1.734579 11 1 0 1.125134 -0.020819 3.212347 12 1 0 2.226951 -2.358990 2.597411 13 1 0 2.958256 -1.407084 1.219400 14 1 0 0.421303 -3.153787 1.146382 15 1 0 1.690882 -1.407119 -1.051288 16 1 0 0.134126 -2.359052 -1.152200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290013 2.871456 2.206635 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290012 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494996 8 H 1.086852 2.141907 2.743542 3.526870 3.308626 9 H 2.125768 1.091137 2.125768 3.412631 3.227702 10 H 2.743541 2.141907 1.086852 2.468405 3.308625 11 H 3.414731 2.150451 1.086989 2.654126 3.494998 12 H 4.186075 3.494996 2.654126 1.086989 2.150450 13 H 3.526870 3.308626 2.468405 1.086852 2.141907 14 H 3.412631 3.227702 3.412632 2.125768 1.091137 15 H 2.468405 3.308625 3.526866 2.743541 2.141907 16 H 2.654125 3.494998 4.186075 3.414731 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 2.468405 1.827525 0.000000 9 H 3.412632 2.448990 3.080979 0.000000 10 H 3.526866 3.808731 2.600433 3.080979 0.000000 11 H 4.186076 4.294124 3.808731 2.448990 1.827525 12 H 3.414731 5.049622 4.518905 3.818252 3.042024 13 H 2.743542 4.518905 3.423005 4.084344 2.225913 14 H 2.125768 3.818252 4.084343 3.229879 4.084343 15 H 1.086852 3.042024 2.225913 4.084344 3.422999 16 H 1.086989 2.656913 3.042022 3.818255 4.518902 11 12 13 14 15 11 H 0.000000 12 H 2.656914 0.000000 13 H 3.042023 1.827525 0.000000 14 H 3.818255 2.448990 3.080979 0.000000 15 H 4.518902 3.808731 2.600434 3.080979 0.000000 16 H 5.049623 4.294124 3.808731 2.448990 1.827525 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 -1.103319 1.220137 0.177007 2 6 0 -1.428456 -0.000002 -0.411759 3 6 0 -1.103316 -1.220139 0.177009 4 6 0 1.103319 -1.220137 0.177007 5 6 0 1.428456 0.000002 -0.411759 6 6 0 1.103316 1.220139 0.177009 7 1 0 -1.328458 2.147060 -0.344213 8 1 0 -1.112958 1.300217 1.260861 9 1 0 -1.614940 -0.000002 -1.486842 10 1 0 -1.112955 -1.300216 1.260863 11 1 0 -1.328455 -2.147063 -0.344209 12 1 0 1.328458 -2.147060 -0.344213 13 1 0 1.112959 -1.300217 1.260861 14 1 0 1.614940 0.000002 -1.486842 15 1 0 1.112955 1.300217 1.260863 16 1 0 1.328455 2.147063 -0.344209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421882 3.5671206 2.2803280 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021191 -0.042818 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 9 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 10 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 11 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 12 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 13 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 14 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 15 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 16 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 7 8 9 10 11 12 1 C 0.364835 0.370465 -0.054237 -0.008936 0.005211 0.000207 2 C -0.025869 -0.035404 0.377111 -0.035404 -0.025869 0.000374 3 C 0.005211 -0.008936 -0.054237 0.370465 0.364835 -0.007183 4 C 0.000207 0.001182 0.000339 -0.013111 -0.007183 0.364835 5 C 0.000374 -0.001341 -0.001128 -0.001341 0.000374 -0.025869 6 C -0.007183 -0.013111 0.000339 0.001183 0.000207 0.005211 7 H 0.567530 -0.041537 -0.007039 -0.000054 -0.000208 -0.000002 8 H -0.041537 0.575631 0.005751 0.005001 -0.000054 -0.000008 9 H -0.007039 0.005751 0.617640 0.005751 -0.007039 0.000054 10 H -0.000054 0.005001 0.005751 0.575631 -0.041537 0.000861 11 H -0.000208 -0.000054 -0.007039 -0.041537 0.567530 -0.001471 12 H -0.000002 -0.000008 0.000054 0.000861 -0.001471 0.567530 13 H -0.000008 -0.000174 -0.000051 -0.003861 0.000861 -0.041537 14 H 0.000054 -0.000051 -0.000315 -0.000051 0.000054 -0.007039 15 H 0.000861 -0.003861 -0.000051 -0.000174 -0.000008 -0.000054 16 H -0.001471 0.000861 0.000054 -0.000008 -0.000002 -0.000208 13 14 15 16 1 C 0.001182 0.000339 -0.013111 -0.007183 2 C -0.001341 -0.001128 -0.001341 0.000374 3 C -0.013111 0.000339 0.001183 0.000207 4 C 0.370465 -0.054237 -0.008936 0.005211 5 C -0.035404 0.377111 -0.035404 -0.025869 6 C -0.008936 -0.054237 0.370465 0.364835 7 H -0.000008 0.000054 0.000861 -0.001471 8 H -0.000174 -0.000051 -0.003861 0.000861 9 H -0.000051 -0.000315 -0.000051 0.000054 10 H -0.003861 -0.000051 -0.000174 -0.000008 11 H 0.000861 0.000054 -0.000008 -0.000002 12 H -0.041537 -0.007039 -0.000054 -0.000208 13 H 0.575631 0.005751 0.005001 -0.000054 14 H 0.005751 0.617640 0.005751 -0.007039 15 H 0.005001 0.005751 0.575631 -0.041537 16 H -0.000054 -0.007039 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.145585 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.144298 13 H 0.145585 14 H 0.117059 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1348 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458793937D+02 E-N=-9.924391506692D+02 KE= 2.321693680057D+02 B after Tr= 1.690123 -1.939458 1.667320 Rot= 0.496429 0.678897 -0.503541 0.197748 Ang= 120.47 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,6,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.39323271 B2=1.39323267 B3=2.20663477 B4=1.39323266 B5=1.39323263 B6=1.086989 B7=1.08685169 B8=1.09113709 B9=1.08685171 B10=1.086989 B11=1.08698898 B12=1.08685166 B13=1.0911371 B14=1.08685166 B15=1.086989 A1=122.27015096 A2=103.49555727 A3=103.49554893 A4=122.27015837 A5=119.72441698 A6=118.93918764 A7=117.14586665 A8=118.93917411 A9=119.72442616 A10=101.95374975 A11=90.50815169 A12=117.14586549 A13=118.93918694 A14=119.72442119 D1=-64.19037024 D2=0.00010266 D3=64.19029066 D4=176.66677258 D5=-34.03824366 D6=-94.27040874 D7=34.03816429 D8=-176.66686194 D9=-124.89117198 D10=119.98486768 D11=-94.27040688 D12=34.03814029 D13=-176.66685671 1\1\GINC-CX1-14-33-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\17-Mar-2011 \0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity\\ Title Card Required\\0,1\C,-0.0220525344,0.0285339381,-0.0035382716\C, -0.0146571699,0.035070937,1.3896594782\C,1.1672666808,0.0285703996,2.1 272983062\C,2.0823557284,-1.9133395703,1.6165785064\C,1.1701022342,-2. 4791029017,0.7284328733\C,0.8930391059,-1.913374349,-0.5142595193\H,-0 .9676968768,-0.0208850519,-0.5372607052\H,0.7677946712,0.5517542974,-0 .5361060606\H,-0.9181246796,-0.3113898526,1.8939327449\H,2.0351707084, 0.5517921315,1.7345792509\H,1.1251340523,-0.0208194171,3.2123469609\H, 2.2269510255,-2.3589902378,2.5974111764\H,2.9582555073,-1.4070836205,1 .2193996658\H,0.421303364,-3.1537870787,1.1463822424\H,1.6908820736,-1 .4071194924,-1.0512875963\H,0.1341260592,-2.359052082,-1.1521995103\\V ersion=EM64L-G09RevB.01\State=1-A\HF=-234.5430931\RMSD=6.245e-09\RMSF= 4.034e-06\Dipole=0.0185378,0.0114566,-0.0103474\Quadrupole=0.8214441,- 2.26468,1.4432358,1.864808,0.5040259,-1.0407662\PG=C01 [X(C6H10)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 7 minutes 45.6 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 15:03:06 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0220525344,0.0285339381,-0.0035382716 C,0,-0.0146571699,0.035070937,1.3896594782 C,0,1.1672666808,0.0285703996,2.1272983062 C,0,2.0823557284,-1.9133395703,1.6165785064 C,0,1.1701022342,-2.4791029017,0.7284328733 C,0,0.8930391059,-1.913374349,-0.5142595193 H,0,-0.9676968768,-0.0208850519,-0.5372607052 H,0,0.7677946712,0.5517542974,-0.5361060606 H,0,-0.9181246796,-0.3113898526,1.8939327449 H,0,2.0351707084,0.5517921315,1.7345792509 H,0,1.1251340523,-0.0208194171,3.2123469609 H,0,2.2269510255,-2.3589902378,2.5974111764 H,0,2.9582555073,-1.4070836205,1.2193996658 H,0,0.421303364,-3.1537870787,1.1463822424 H,0,1.6908820736,-1.4071194924,-1.0512875963 H,0,0.1341260592,-2.359052082,-1.1521995103 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.087 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4956 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 90.5081 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2702 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4956 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.9392 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.7244 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 90.5082 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.9537 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4955 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.9537 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 90.5082 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.7244 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.9392 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2702 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4955 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 90.5082 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 101.9537 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.9392 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1903 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -94.2704 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6668 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 18.2061 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -34.0382 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 167.5011 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -119.9846 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 124.8914 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8912 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 115.1241 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 119.9849 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 0.0001 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -115.1239 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1904 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 34.0382 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -176.6669 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 94.2703 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -167.5012 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) -18.2062 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) -124.8912 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 119.9849 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -119.9846 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 115.1241 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) 124.8914 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 0.0001 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) -115.1238 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1903 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -94.2704 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) 176.6668 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 18.2061 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -34.0382 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 167.5011 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1904 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 34.0381 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -176.6669 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 94.2703 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -167.5012 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -18.2062 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022053 0.028534 -0.003538 2 6 0 -0.014657 0.035071 1.389659 3 6 0 1.167267 0.028570 2.127298 4 6 0 2.082356 -1.913340 1.616579 5 6 0 1.170102 -2.479103 0.728433 6 6 0 0.893039 -1.913374 -0.514260 7 1 0 -0.967697 -0.020885 -0.537261 8 1 0 0.767795 0.551754 -0.536106 9 1 0 -0.918125 -0.311390 1.893933 10 1 0 2.035171 0.551792 1.734579 11 1 0 1.125134 -0.020819 3.212347 12 1 0 2.226951 -2.358990 2.597411 13 1 0 2.958256 -1.407084 1.219400 14 1 0 0.421303 -3.153787 1.146382 15 1 0 1.690882 -1.407119 -1.051288 16 1 0 0.134126 -2.359052 -1.152200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290013 2.871456 2.206635 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290012 2.440276 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494996 8 H 1.086852 2.141907 2.743542 3.526870 3.308626 9 H 2.125768 1.091137 2.125768 3.412631 3.227702 10 H 2.743541 2.141907 1.086852 2.468405 3.308625 11 H 3.414731 2.150451 1.086989 2.654126 3.494998 12 H 4.186075 3.494996 2.654126 1.086989 2.150450 13 H 3.526870 3.308626 2.468405 1.086852 2.141907 14 H 3.412631 3.227702 3.412632 2.125768 1.091137 15 H 2.468405 3.308625 3.526866 2.743541 2.141907 16 H 2.654125 3.494998 4.186075 3.414731 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 2.468405 1.827525 0.000000 9 H 3.412632 2.448990 3.080979 0.000000 10 H 3.526866 3.808731 2.600433 3.080979 0.000000 11 H 4.186076 4.294124 3.808731 2.448990 1.827525 12 H 3.414731 5.049622 4.518905 3.818252 3.042024 13 H 2.743542 4.518905 3.423005 4.084344 2.225913 14 H 2.125768 3.818252 4.084343 3.229879 4.084343 15 H 1.086852 3.042024 2.225913 4.084344 3.422999 16 H 1.086989 2.656913 3.042022 3.818255 4.518902 11 12 13 14 15 11 H 0.000000 12 H 2.656914 0.000000 13 H 3.042023 1.827525 0.000000 14 H 3.818255 2.448990 3.080979 0.000000 15 H 4.518902 3.808731 2.600434 3.080979 0.000000 16 H 5.049623 4.294124 3.808731 2.448990 1.827525 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 -1.103319 1.220137 0.177007 2 6 0 -1.428456 -0.000002 -0.411759 3 6 0 -1.103316 -1.220139 0.177009 4 6 0 1.103319 -1.220137 0.177007 5 6 0 1.428456 0.000002 -0.411759 6 6 0 1.103316 1.220139 0.177009 7 1 0 -1.328458 2.147060 -0.344213 8 1 0 -1.112958 1.300217 1.260861 9 1 0 -1.614940 -0.000002 -1.486842 10 1 0 -1.112955 -1.300216 1.260863 11 1 0 -1.328455 -2.147063 -0.344209 12 1 0 1.328458 -2.147060 -0.344213 13 1 0 1.112959 -1.300217 1.260861 14 1 0 1.614940 0.000002 -1.486842 15 1 0 1.112955 1.300217 1.260863 16 1 0 1.328455 2.147063 -0.344209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421882 3.5671206 2.2803280 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458793937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles Convg = 0.1904D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042817 0.566544 5.092617 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021191 -0.042818 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 9 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 10 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 11 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 12 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 13 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 14 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 15 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 16 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 7 8 9 10 11 12 1 C 0.364835 0.370465 -0.054237 -0.008936 0.005211 0.000207 2 C -0.025869 -0.035404 0.377111 -0.035404 -0.025869 0.000374 3 C 0.005211 -0.008936 -0.054237 0.370465 0.364835 -0.007183 4 C 0.000207 0.001182 0.000339 -0.013111 -0.007183 0.364835 5 C 0.000374 -0.001341 -0.001128 -0.001341 0.000374 -0.025869 6 C -0.007183 -0.013111 0.000339 0.001183 0.000207 0.005211 7 H 0.567530 -0.041537 -0.007039 -0.000054 -0.000208 -0.000002 8 H -0.041537 0.575631 0.005751 0.005001 -0.000054 -0.000008 9 H -0.007039 0.005751 0.617640 0.005751 -0.007039 0.000054 10 H -0.000054 0.005001 0.005751 0.575632 -0.041537 0.000861 11 H -0.000208 -0.000054 -0.007039 -0.041537 0.567530 -0.001471 12 H -0.000002 -0.000008 0.000054 0.000861 -0.001471 0.567530 13 H -0.000008 -0.000174 -0.000051 -0.003861 0.000861 -0.041537 14 H 0.000054 -0.000051 -0.000315 -0.000051 0.000054 -0.007039 15 H 0.000861 -0.003861 -0.000051 -0.000174 -0.000008 -0.000054 16 H -0.001471 0.000861 0.000054 -0.000008 -0.000002 -0.000208 13 14 15 16 1 C 0.001182 0.000339 -0.013111 -0.007183 2 C -0.001341 -0.001128 -0.001341 0.000374 3 C -0.013111 0.000339 0.001183 0.000207 4 C 0.370465 -0.054237 -0.008936 0.005211 5 C -0.035404 0.377111 -0.035404 -0.025869 6 C -0.008936 -0.054237 0.370465 0.364835 7 H -0.000008 0.000054 0.000861 -0.001471 8 H -0.000174 -0.000051 -0.003861 0.000861 9 H -0.000051 -0.000315 -0.000051 0.000054 10 H -0.003861 -0.000051 -0.000174 -0.000008 11 H 0.000861 0.000054 -0.000008 -0.000002 12 H -0.041537 -0.007039 -0.000054 -0.000208 13 H 0.575631 0.005751 0.005001 -0.000054 14 H 0.005751 0.617640 0.005751 -0.007039 15 H 0.005001 0.005751 0.575631 -0.041537 16 H -0.000054 -0.007039 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.145585 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.144298 13 H 0.145585 14 H 0.117059 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048436 4 C -0.048437 5 C 0.096873 6 C -0.048437 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081456 2 C -0.122097 3 C 0.081456 4 C 0.081456 5 C -0.122097 6 C 0.081456 7 H -0.008568 8 H -0.013915 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.008568 13 H -0.013915 14 H 0.004152 15 H -0.013915 16 H -0.008568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058973 2 C -0.117946 3 C 0.058973 4 C 0.058973 5 C -0.117946 6 C 0.058973 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.5379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1348 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458793937D+02 E-N=-9.924391503805D+02 KE= 2.321693679163D+02 Exact polarizability: 72.802 0.000 80.965 0.000 0.000 55.245 Approx polarizability: 124.886 0.000 140.154 0.000 0.000 81.667 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3619 -8.4000 0.0003 0.0004 0.0006 15.4605 Low frequencies --- 17.6116 135.6114 261.7009 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.3619 135.5555 261.7009 Red. masses -- 9.1577 2.2437 6.7702 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 12 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 13 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 14 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 15 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 16 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 339.3042 384.8874 401.5916 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2892 1.9969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 9 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 10 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 11 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 12 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 13 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 14 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 15 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 16 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 7 8 9 A A A Frequencies -- 403.9638 437.1308 747.4730 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 0.03 -0.09 0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 -0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 0.03 0.09 0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 -0.03 0.09 0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 -0.03 -0.09 0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 -0.01 0.03 0.25 -0.38 0.02 0.13 8 1 -0.17 -0.19 0.06 0.11 -0.32 0.04 0.22 -0.08 -0.01 9 1 0.49 0.00 -0.17 -0.30 0.00 -0.05 -0.23 0.00 0.06 10 1 -0.17 0.19 0.06 0.11 0.32 0.04 0.22 0.08 -0.01 11 1 0.07 -0.02 0.12 -0.01 -0.03 0.25 -0.38 -0.02 0.13 12 1 -0.07 -0.02 0.12 0.01 -0.03 0.25 0.38 -0.02 0.13 13 1 0.17 0.19 0.06 -0.11 0.32 0.04 -0.22 0.08 -0.01 14 1 -0.49 0.00 -0.17 0.30 0.00 -0.05 0.23 0.00 0.06 15 1 0.17 -0.19 0.06 -0.11 -0.32 0.04 -0.22 -0.08 -0.01 16 1 -0.07 0.02 0.12 0.01 0.03 0.25 0.38 0.02 0.13 10 11 12 A A A Frequencies -- 769.4258 783.1774 831.6871 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6891 1.6999 23.3337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 -0.28 0.07 0.19 -0.38 -0.06 0.02 8 1 0.14 -0.03 -0.02 0.30 -0.19 -0.03 -0.30 0.05 0.02 9 1 -0.35 0.00 0.08 0.00 -0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 -0.30 -0.19 0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 0.28 0.07 -0.19 0.38 -0.06 -0.02 12 1 -0.39 -0.01 -0.06 -0.28 0.07 -0.19 -0.38 -0.06 -0.02 13 1 0.14 -0.03 0.02 0.30 -0.19 0.03 -0.30 0.05 -0.02 14 1 -0.35 0.00 -0.08 0.00 -0.06 0.00 0.00 -0.07 0.00 15 1 0.14 0.03 0.02 -0.30 -0.19 -0.03 0.30 0.05 0.02 16 1 -0.39 0.01 -0.06 0.28 0.07 0.19 0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 864.9010 960.6720 981.9001 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 0.02 0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 0.02 -0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 -0.29 0.16 0.04 0.22 0.28 0.01 0.28 0.02 0.00 9 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 12 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 13 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 14 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 15 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 16 1 0.30 0.08 0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 16 17 18 A A A Frequencies -- 989.4008 1013.0469 1020.1677 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 9 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 10 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 11 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 12 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 13 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 14 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 15 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 16 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4144 1040.7514 1080.0378 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6366 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 -0.01 -0.08 0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 0.06 0.00 -0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 -0.01 0.08 0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 -0.01 -0.08 -0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 0.06 0.00 0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 -0.01 0.08 -0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 0.13 -0.18 -0.20 -0.13 -0.16 -0.10 8 1 0.24 -0.08 0.00 -0.20 0.07 0.01 0.31 0.03 -0.03 9 1 0.34 0.00 -0.07 -0.45 0.00 0.09 0.43 0.00 -0.03 10 1 0.24 0.08 0.00 -0.20 -0.07 0.01 0.31 -0.03 -0.03 11 1 0.11 -0.25 0.21 0.13 0.18 -0.20 -0.13 0.16 -0.10 12 1 -0.11 -0.25 0.21 0.13 -0.18 0.20 0.13 0.16 -0.10 13 1 -0.24 0.08 0.00 -0.20 0.07 -0.01 -0.31 -0.03 -0.03 14 1 -0.34 0.00 -0.07 -0.45 0.00 -0.09 -0.43 0.00 -0.03 15 1 -0.24 -0.08 0.00 -0.20 -0.07 -0.01 -0.31 0.03 -0.03 16 1 -0.11 0.25 0.21 0.13 0.18 0.20 0.13 -0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2985 1284.8460 1286.6868 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2340 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 12 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 13 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 14 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 15 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 16 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1293.9515 1305.2592 1447.7166 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 9 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 12 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 13 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 14 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 15 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 16 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1357 1542.4922 1556.7187 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 2 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 3 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 4 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 5 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 6 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 7 1 0.03 0.19 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 8 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 13 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 14 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 15 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 16 1 0.03 -0.19 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2142 1639.2736 3134.9658 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4950 6.2788 IR Inten -- 0.2023 0.0000 8.5657 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 -0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 -0.02 0.10 -0.06 8 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 0.03 9 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 -0.01 0.01 0.20 -0.02 -0.10 -0.06 12 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 -0.02 0.10 0.06 13 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 -0.03 14 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 -0.67 15 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 -0.03 16 1 0.05 0.05 0.26 0.01 -0.01 0.20 -0.02 -0.10 0.06 34 35 36 A A A Frequencies -- 3138.1709 3147.7949 3151.7698 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3442 0.0000 10.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 -0.06 0.26 -0.16 -0.06 0.25 -0.15 8 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 0.02 0.39 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 -0.06 -0.25 -0.15 12 1 0.02 -0.09 -0.05 0.06 -0.26 -0.16 -0.06 0.25 0.15 13 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 0.02 -0.39 14 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 -0.02 -0.39 16 1 0.02 0.09 -0.05 -0.06 -0.26 0.16 -0.06 -0.25 0.15 37 38 39 A A A Frequencies -- 3157.2676 3162.8978 3226.1203 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5544 5.2529 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 4 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 7 1 0.07 -0.29 0.17 0.06 -0.28 0.17 0.08 -0.33 0.19 8 1 0.00 -0.02 -0.37 -0.01 -0.02 -0.36 0.00 0.03 0.31 9 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 -0.01 0.02 -0.36 0.00 0.03 -0.31 11 1 -0.07 -0.29 -0.17 0.06 0.28 0.17 -0.08 -0.33 -0.19 12 1 0.07 -0.29 -0.17 -0.06 0.28 0.17 -0.08 0.33 0.19 13 1 0.00 -0.02 0.37 0.01 0.02 -0.36 0.00 -0.03 0.31 14 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 15 1 0.00 -0.02 -0.37 0.01 -0.02 -0.36 0.00 -0.03 -0.31 16 1 -0.07 -0.29 0.17 -0.06 -0.28 0.17 0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2149 3237.4348 3241.2095 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2065 14.5818 48.4615 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 9 1 -0.02 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 11 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 12 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 13 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 14 1 -0.02 0.00 0.11 0.00 0.00 0.00 0.02 0.00 -0.10 15 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27302 505.93782 791.43930 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611750D-51 -51.213426 -117.923272 Total V=0 0.336889D+14 13.527486 31.148189 Vib (Bot) 0.144965D-63 -63.838736 -146.994123 Vib (Bot) 1 0.150179D+01 0.176609 0.406657 Vib (Bot) 2 0.741567D+00 -0.129849 -0.298989 Vib (Bot) 3 0.547493D+00 -0.261621 -0.602406 Vib (Bot) 4 0.468151D+00 -0.329614 -0.758965 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813492 Vib (Bot) 6 0.439935D+00 -0.356612 -0.821129 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925409 Vib (V=0) 0.798319D+01 0.902176 2.077338 Vib (V=0) 1 0.208284D+01 0.318655 0.733730 Vib (V=0) 2 0.139438D+01 0.144382 0.332452 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155483 Vib (V=0) 6 0.116599D+01 0.066695 0.153570 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159513 11.880217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000577 0.000004770 -0.000000873 2 6 -0.000008837 0.000002912 0.000004952 3 6 0.000000429 0.000004805 0.000000954 4 6 0.000003924 -0.000002659 -0.000000951 5 6 -0.000002691 -0.000010133 0.000001537 6 6 0.000002875 -0.000002678 -0.000002866 7 1 0.000005219 0.000001245 0.000003968 8 1 -0.000004636 -0.000001348 0.000003224 9 1 0.000007185 0.000002714 -0.000004013 10 1 -0.000005187 -0.000001352 0.000002265 11 1 -0.000000638 0.000001217 -0.000006544 12 1 -0.000000744 0.000001512 -0.000006453 13 1 -0.000003945 -0.000003958 0.000001554 14 1 0.000005921 0.000005396 -0.000003311 15 1 -0.000003381 -0.000003962 0.000002520 16 1 0.000005084 0.000001519 0.000004038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010133 RMS 0.000004035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008669 RMS 0.000002980 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R7 R2 D36 D6 D20 1 -0.57599 0.57599 -0.11797 0.11797 0.11797 D41 D35 D5 D17 D38 1 -0.11797 -0.11570 0.11570 0.11570 -0.11570 Angle between quadratic step and forces= 66.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R12 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A12 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A13 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A14 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A18 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A19 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A20 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D6 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D18 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D21 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D24 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D25 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D26 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D34 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D35 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D36 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D37 -1.12033 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.683398D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.087 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0869 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,8) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9392 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.7244 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5082 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9537 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.9537 -DE/DX = 0.0 ! ! A18 A(3,4,13) 90.5082 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.7244 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.9392 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,15) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,16) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.7244 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1903 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6668 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 18.2061 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -34.0382 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 167.5011 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -119.9846 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 124.8914 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8912 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 115.1241 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 0.0001 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 0.0001 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1904 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.0382 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -176.6669 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -167.5012 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -18.2062 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -124.8912 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 119.9849 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -119.9846 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 115.1241 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0001 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 124.8914 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0001 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -115.1238 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -94.2704 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 18.2061 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -34.0382 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 167.5011 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1904 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 34.0381 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -176.6669 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 94.2703 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -167.5012 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 4 minutes 58.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 15:04:22 2011.