Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41834/Gau-20851.inp -scrdir=/home/scan-user-1/run/41834/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 20852. 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 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5355262.cx1/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=1,18=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; --------------------------- PL1208_Ts_Anlalysis_HF3-21G --------------------------- 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 3 B4 2 A3 1 D2 0 C 5 B5 3 A4 2 D3 0 H 2 B6 1 A5 6 D4 0 H 3 B7 2 A6 1 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 9 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 5 A13 3 D12 0 H 6 B15 5 A14 3 D13 0 Variables: B1 1.33985 B2 1.47145 B3 1.33985 B4 2.52498 B5 1.3552 B6 1.08965 B7 1.08965 B8 1.08722 B9 1.08584 B10 1.08584 B11 1.08722 B12 3.11061 B13 1.07 B14 1.07 B15 1.07 A1 127.2785 A2 127.2785 A3 90.21112 A4 91.30834 A5 117.87267 A6 114.84882 A7 122.51333 A8 121.1755 A9 121.1755 A10 122.51333 A11 99.3599 A12 65.14176 A13 120.22695 A14 119.88653 D1 0. D2 47.70425 D3 3.30589 D4 119.71013 D5 180. D6 0. D7 180. D8 180. D9 0. D10 31.68163 D11 126.28919 D12 -118.25153 D13 61.74847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4715 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3398 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,5) 2.129 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0858 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.0877 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.9545 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.0702 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.07 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 122.5133 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 121.1755 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 116.3112 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 127.2785 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 117.8727 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 114.8488 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 127.2785 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 114.8488 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 117.8727 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 90.4801 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.1755 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 122.5133 calculate D2E/DX2 analytically ! ! A13 A(3,4,14) 80.6913 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 113.9721 calculate D2E/DX2 analytically ! ! A15 A(11,4,12) 116.3112 calculate D2E/DX2 analytically ! ! A16 A(11,4,14) 95.5359 calculate D2E/DX2 analytically ! ! A17 A(12,4,14) 94.2661 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 114.8293 calculate D2E/DX2 analytically ! ! A19 A(4,5,13) 82.4775 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 106.1756 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 119.8865 calculate D2E/DX2 analytically ! ! A22 A(6,5,14) 120.2269 calculate D2E/DX2 analytically ! ! A23 A(12,5,13) 60.0883 calculate D2E/DX2 analytically ! ! A24 A(12,5,14) 102.6134 calculate D2E/DX2 analytically ! ! A25 A(13,5,14) 119.8865 calculate D2E/DX2 analytically ! ! A26 A(5,6,9) 102.2424 calculate D2E/DX2 analytically ! ! A27 A(5,6,15) 120.2269 calculate D2E/DX2 analytically ! ! A28 A(5,6,16) 119.8865 calculate D2E/DX2 analytically ! ! A29 A(9,6,15) 61.1342 calculate D2E/DX2 analytically ! ! A30 A(9,6,16) 105.7621 calculate D2E/DX2 analytically ! ! A31 A(15,6,16) 119.8865 calculate D2E/DX2 analytically ! ! A32 A(1,9,6) 84.4556 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,6) -70.8804 calculate D2E/DX2 analytically ! ! D6 D(10,1,9,6) 109.1196 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 61.3174 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 89.1357 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -118.6826 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,14) -90.8643 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -46.2365 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) -165.7549 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -171.0058 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,13) 69.4758 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,9) -32.1552 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,15) -95.7125 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,16) 84.2875 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,9) -0.8383 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,15) -64.3956 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,16) 115.6044 calculate D2E/DX2 analytically ! ! D29 D(13,5,6,9) 63.5573 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,15) 0.0 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,16) 180.0 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,9) -116.4427 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,15) 180.0 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,16) 0.0 calculate D2E/DX2 analytically ! ! D35 D(5,6,9,1) 113.5412 calculate D2E/DX2 analytically ! ! D36 D(15,6,9,1) -128.5144 calculate D2E/DX2 analytically ! ! D37 D(16,6,9,1) -12.69 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 1.339846 3 6 0 1.170835 0.000000 2.231089 4 6 0 2.462307 0.000000 1.874316 5 6 0 2.207422 1.867667 0.884675 6 6 0 1.110902 1.946820 0.092245 7 1 0 -0.963242 0.000000 1.849268 8 1 0 0.936296 0.000000 3.295203 9 1 0 0.916814 0.000000 -0.584375 10 1 0 -0.929030 0.000000 -0.562098 11 1 0 3.251492 0.000000 2.620129 12 1 0 2.781455 0.000000 0.834995 13 1 0 3.155334 1.611941 0.459272 14 1 0 2.128523 2.060021 1.934282 15 1 0 1.189802 1.754465 -0.957362 16 1 0 0.162991 2.202546 0.517647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 C 2.519645 1.471451 0.000000 4 C 3.094513 2.519645 1.339846 0.000000 5 C 3.023829 2.927127 2.524980 2.128975 0.000000 6 C 2.243372 2.565291 2.892811 2.965161 1.355200 7 H 2.085097 1.089654 2.167965 3.425640 3.804173 8 H 3.425640 2.167965 1.089654 2.085097 3.303723 9 H 1.087218 2.131473 2.826900 2.904084 2.704063 10 H 1.085841 2.116716 3.494470 4.175796 3.926661 11 H 4.175796 3.494470 2.116716 1.085841 2.755007 12 H 2.904084 2.826900 2.131473 1.087218 1.954523 13 H 3.572872 3.651013 3.110615 2.254104 1.070000 14 H 3.537760 3.021200 2.291058 2.087749 1.070000 15 H 2.326009 3.125851 3.639331 3.565925 2.107479 16 H 2.268421 2.356647 2.966958 3.461013 2.103938 6 7 8 9 10 6 C 0.000000 7 H 3.343548 0.000000 8 H 3.752271 2.387252 0.000000 9 H 2.070167 3.075261 3.879627 0.000000 10 H 2.894753 2.411609 4.284648 1.845979 0.000000 11 H 3.842190 4.284648 2.411609 3.964790 5.253887 12 H 2.670680 3.879627 3.075261 2.343394 3.964790 13 H 2.103938 4.636066 3.945248 2.949326 4.508168 14 H 2.107479 3.716171 2.741751 3.472112 4.452441 15 H 1.070000 3.948534 4.607247 1.814329 2.779178 16 H 1.070000 2.809417 3.628226 2.575638 2.685064 11 12 13 14 15 11 H 0.000000 12 H 1.845979 0.000000 13 H 2.697573 1.696852 0.000000 14 H 2.444409 2.424549 1.852234 0.000000 15 H 4.486330 2.970531 2.427032 3.055514 0.000000 16 H 4.337105 3.436317 3.050630 2.427032 1.852234 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 1.610453 -0.213549 0.531497 2 6 0 0.901374 -1.018986 -0.270790 3 6 0 -0.557507 -1.210802 -0.277235 4 6 0 -1.457625 -0.616944 0.517943 5 6 0 -0.896008 1.291127 -0.241257 6 6 0 0.440416 1.504199 -0.312942 7 1 0 1.443952 -1.608186 -1.009572 8 1 0 -0.922907 -1.919383 -1.020028 9 1 0 1.146688 0.407069 1.294254 10 1 0 2.691259 -0.148563 0.449736 11 1 0 -2.517745 -0.833450 0.426725 12 1 0 -1.176687 0.101589 1.283990 13 1 0 -1.445885 1.635262 0.609687 14 1 0 -1.403193 0.779943 -1.032682 15 1 0 0.947602 2.015383 0.478483 16 1 0 0.990294 1.160064 -1.163886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3093582 3.9943111 2.4551124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0405893447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687320. SCF Done: E(RHF) = -231.533711039 A.U. after 14 cycles Convg = 0.4888D-08 -V/T = 2.0004 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.54D-02 1.00D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.29D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.84D-05 1.61D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.06D-07 6.13D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.28D-09 8.03D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.20D-12 3.44D-07. Inverted reduced A of dimension 229 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17889 -11.17578 -11.16843 -11.16588 -11.14740 Alpha occ. eigenvalues -- -11.14435 -1.10664 -1.01399 -1.00636 -0.84374 Alpha occ. eigenvalues -- -0.79975 -0.71569 -0.67751 -0.65748 -0.60499 Alpha occ. eigenvalues -- -0.58917 -0.56205 -0.53210 -0.49145 -0.47951 Alpha occ. eigenvalues -- -0.45814 -0.31289 -0.29147 Alpha virt. eigenvalues -- 0.12246 0.20620 0.25238 0.26527 0.30425 Alpha virt. eigenvalues -- 0.32262 0.32494 0.32647 0.34609 0.38102 Alpha virt. eigenvalues -- 0.40135 0.41413 0.44693 0.51513 0.54602 Alpha virt. eigenvalues -- 0.59514 0.67790 0.82643 0.89840 0.94857 Alpha virt. eigenvalues -- 0.96991 0.97751 1.02253 1.03505 1.06944 Alpha virt. eigenvalues -- 1.08245 1.09628 1.14737 1.15860 1.17306 Alpha virt. eigenvalues -- 1.20068 1.30554 1.31215 1.32801 1.34036 Alpha virt. eigenvalues -- 1.36462 1.39520 1.39670 1.40066 1.43216 Alpha virt. eigenvalues -- 1.46623 1.55580 1.66057 1.67557 1.72303 Alpha virt. eigenvalues -- 1.80877 1.89508 1.95278 2.08992 2.36384 Alpha virt. eigenvalues -- 2.50165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346441 0.512287 -0.079382 -0.003597 -0.020123 -0.079379 2 C 0.512287 5.242361 0.390968 -0.080223 -0.022748 -0.060706 3 C -0.079382 0.390968 5.268813 0.510334 -0.078340 -0.028744 4 C -0.003597 -0.080223 0.510334 5.424006 -0.120091 -0.025650 5 C -0.020123 -0.022748 -0.078340 -0.120091 5.535597 0.519859 6 C -0.079379 -0.060706 -0.028744 -0.025650 0.519859 5.449144 7 H -0.043545 0.403368 -0.036600 0.001914 0.000243 0.000761 8 H 0.001881 -0.036013 0.403944 -0.044624 0.000947 0.000298 9 H 0.411202 -0.052281 -0.000032 0.001356 -0.005397 -0.025348 10 H 0.393089 -0.048362 0.002218 -0.000087 0.000375 0.001391 11 H -0.000082 0.002167 -0.047901 0.392608 0.000371 0.000557 12 H 0.001641 0.000169 -0.051431 0.416526 -0.037065 -0.006485 13 H 0.000898 0.000307 0.002030 -0.018280 0.402607 -0.052974 14 H 0.000894 0.000545 -0.020929 -0.023747 0.411699 -0.046117 15 H -0.012056 0.000837 0.000228 0.001044 -0.054253 0.402375 16 H -0.014842 -0.013432 0.000621 0.000953 -0.049503 0.408591 7 8 9 10 11 12 1 C -0.043545 0.001881 0.411202 0.393089 -0.000082 0.001641 2 C 0.403368 -0.036013 -0.052281 -0.048362 0.002167 0.000169 3 C -0.036600 0.403944 -0.000032 0.002218 -0.047901 -0.051431 4 C 0.001914 -0.044624 0.001356 -0.000087 0.392608 0.416526 5 C 0.000243 0.000947 -0.005397 0.000375 0.000371 -0.037065 6 C 0.000761 0.000298 -0.025348 0.001391 0.000557 -0.006485 7 H 0.454797 -0.000900 0.001960 -0.002227 -0.000035 0.000044 8 H -0.000900 0.455174 0.000042 -0.000036 -0.002142 0.001934 9 H 0.001960 0.000042 0.459751 -0.021170 -0.000040 0.002655 10 H -0.002227 -0.000036 -0.021170 0.455247 0.000001 -0.000047 11 H -0.000035 -0.002142 -0.000040 0.000001 0.451096 -0.020831 12 H 0.000044 0.001934 0.002655 -0.000047 -0.020831 0.457430 13 H -0.000002 -0.000054 0.000070 -0.000005 0.000114 -0.009806 14 H -0.000027 0.000418 0.000001 -0.000007 -0.000801 -0.000178 15 H -0.000038 -0.000002 -0.006399 0.000069 -0.000008 0.000128 16 H 0.000314 -0.000040 0.000399 -0.000257 -0.000011 -0.000013 13 14 15 16 1 C 0.000898 0.000894 -0.012056 -0.014842 2 C 0.000307 0.000545 0.000837 -0.013432 3 C 0.002030 -0.020929 0.000228 0.000621 4 C -0.018280 -0.023747 0.001044 0.000953 5 C 0.402607 0.411699 -0.054253 -0.049503 6 C -0.052974 -0.046117 0.402375 0.408591 7 H -0.000002 -0.000027 -0.000038 0.000314 8 H -0.000054 0.000418 -0.000002 -0.000040 9 H 0.000070 0.000001 -0.006399 0.000399 10 H -0.000005 -0.000007 0.000069 -0.000257 11 H 0.000114 -0.000801 -0.000008 -0.000011 12 H -0.009806 -0.000178 0.000128 -0.000013 13 H 0.484490 -0.019035 -0.001222 0.002138 14 H -0.019035 0.446402 0.002005 -0.001551 15 H -0.001222 0.002005 0.480066 -0.018830 16 H 0.002138 -0.001551 -0.018830 0.448568 Mulliken atomic charges: 1 1 C -0.415325 2 C -0.239242 3 C -0.235796 4 C -0.432440 5 C -0.484177 6 C -0.457574 7 H 0.219973 8 H 0.219173 9 H 0.233231 10 H 0.219808 11 H 0.224937 12 H 0.245330 13 H 0.208725 14 H 0.250428 15 H 0.206055 16 H 0.236895 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037714 2 C -0.019269 3 C -0.016623 4 C 0.037827 5 C -0.025023 6 C -0.014625 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.815363 2 C -0.583738 3 C -0.570441 4 C -0.804156 5 C -0.806163 6 C -0.811393 7 H 0.543405 8 H 0.538236 9 H 0.301363 10 H 0.607281 11 H 0.603851 12 H 0.311276 13 H 0.407115 14 H 0.330044 15 H 0.416673 16 H 0.332010 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093280 2 C -0.040333 3 C -0.032205 4 C 0.110971 5 C -0.069005 6 C -0.062709 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): = 577.8482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0553 Y= -0.2102 Z= 0.2863 Tot= 0.3594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7639 YY= -44.8242 ZZ= -38.9624 XY= 1.4756 XZ= -0.7863 YZ= 5.3846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7529 YY= -5.3074 ZZ= 0.5545 XY= 1.4756 XZ= -0.7863 YZ= 5.3846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0155 YYY= -7.2916 ZZZ= -0.4108 XYY= 1.5735 XXY= -0.9413 XXZ= 0.5084 XZZ= -0.1721 YZZ= 1.0150 YYZ= 0.5870 XYZ= -0.1891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.0398 YYYY= -367.9421 ZZZZ= -104.1324 XXXY= 6.8592 XXXZ= -2.6938 YYYX= 6.7347 YYYZ= 24.7080 ZZZX= -1.7807 ZZZY= 9.9838 XXYY= -117.7226 XXZZ= -77.2883 YYZZ= -73.5628 XXYZ= 7.7348 YYXZ= -1.8675 ZZXY= 0.5949 N-N= 2.310405893447D+02 E-N=-1.000333476139D+03 KE= 2.314322237230D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.936 4.188 48.589 -2.335 14.244 41.684 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 0.006608187 -0.021197164 0.003386122 2 6 0.000957960 -0.029083142 0.019989036 3 6 -0.022304923 -0.036537011 0.008198638 4 6 -0.008329548 -0.036842875 -0.003105972 5 6 -0.022937877 0.057303861 -0.033618447 6 6 0.036209425 0.039276432 0.015628202 7 1 0.009097322 0.000879872 -0.004250933 8 1 0.001758635 0.000847096 -0.009794817 9 1 -0.018521188 -0.025803759 0.008130318 10 1 0.007600847 0.003332419 0.004668327 11 1 -0.006473307 0.003714050 -0.006150027 12 1 -0.003847533 -0.034746271 0.023095434 13 1 0.004086515 0.021735609 0.000283949 14 1 0.010786364 0.024627921 -0.013177799 15 1 -0.001588456 0.016861008 -0.002225504 16 1 0.006897579 0.015631956 -0.011056527 ------------------------------------------------------------------- Cartesian Forces: Max 0.057303861 RMS 0.019596276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063398194 RMS 0.017558089 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01534 0.00422 0.01107 0.01668 0.01752 Eigenvalues --- 0.01846 0.02295 0.02464 0.02579 0.02689 Eigenvalues --- 0.02925 0.03083 0.03762 0.04436 0.05695 Eigenvalues --- 0.06083 0.07764 0.08172 0.08740 0.10681 Eigenvalues --- 0.11730 0.11975 0.13040 0.13761 0.15486 Eigenvalues --- 0.16037 0.19592 0.25948 0.30639 0.32099 Eigenvalues --- 0.35674 0.36000 0.36157 0.36763 0.37172 Eigenvalues --- 0.37234 0.40132 0.40363 0.41150 0.55685 Eigenvalues --- 0.59722 0.62014 Eigenvectors required to have negative eigenvalues: R8 D1 D13 D33 D5 1 0.39279 -0.27170 0.27157 0.23215 0.22552 A24 A17 D31 A32 D32 1 -0.21665 -0.21632 -0.19558 0.17657 0.16133 RFO step: Lambda0=5.517478273D-03 Lambda=-8.11146038D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.06019798 RMS(Int)= 0.00208254 Iteration 2 RMS(Cart)= 0.00223218 RMS(Int)= 0.00096161 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00096161 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 -0.00250 0.00000 0.00325 0.00331 2.53526 R2 2.05454 0.00046 0.00000 -0.01811 -0.01825 2.03629 R3 2.05194 -0.00892 0.00000 -0.01032 -0.01032 2.04162 R4 2.78064 -0.02797 0.00000 -0.05594 -0.05566 2.72498 R5 2.05915 -0.01003 0.00000 -0.01327 -0.01327 2.04588 R6 2.53194 0.00373 0.00000 0.00588 0.00612 2.53806 R7 2.05915 -0.00994 0.00000 -0.01330 -0.01330 2.04584 R8 4.02318 0.04792 0.00000 0.01311 0.01271 4.03589 R9 2.05194 -0.00893 0.00000 -0.01163 -0.01163 2.04031 R10 2.05454 -0.01732 0.00000 -0.01985 -0.01965 2.03490 R11 3.94527 0.04044 0.00000 0.10799 0.10768 4.05295 R12 2.56096 -0.03000 0.00000 -0.01079 -0.01099 2.54996 R13 3.69351 0.02033 0.00000 0.11395 0.11560 3.80911 R14 2.02201 -0.00169 0.00000 0.00201 0.00201 2.02402 R15 2.02201 -0.00992 0.00000 -0.00954 -0.00997 2.01204 R16 3.91205 0.05808 0.00000 0.10663 0.10572 4.01777 R17 2.02201 -0.00097 0.00000 0.00209 0.00209 2.02410 R18 2.02201 -0.00677 0.00000 0.00046 0.00046 2.02246 A1 2.13826 0.00354 0.00000 0.01292 0.01172 2.14998 A2 2.11491 -0.00183 0.00000 -0.00474 -0.00452 2.11040 A3 2.03001 -0.00171 0.00000 -0.00818 -0.00793 2.02208 A4 2.22143 -0.01501 0.00000 -0.03325 -0.03404 2.18739 A5 2.05727 0.00801 0.00000 0.00528 0.00496 2.06222 A6 2.00449 0.00699 0.00000 0.02797 0.02753 2.03202 A7 2.22143 -0.01192 0.00000 -0.04046 -0.04082 2.18060 A8 2.00449 0.00556 0.00000 0.02660 0.02647 2.03096 A9 2.05727 0.00636 0.00000 0.01386 0.01360 2.07087 A10 1.57918 0.05135 0.00000 0.07948 0.08178 1.66096 A11 2.11491 -0.00754 0.00000 -0.00187 -0.00128 2.11363 A12 2.13826 0.00523 0.00000 -0.00597 -0.00894 2.12932 A13 1.40833 0.05354 0.00000 0.08374 0.08434 1.49267 A14 1.98919 -0.02213 0.00000 -0.07328 -0.07450 1.91469 A15 2.03001 0.00231 0.00000 0.00784 0.00712 2.03714 A16 1.66742 -0.01443 0.00000 -0.06241 -0.06284 1.60458 A17 1.64525 -0.01655 0.00000 0.04695 0.04745 1.69270 A18 2.00415 -0.00050 0.00000 -0.01588 -0.01593 1.98822 A19 1.43950 0.00009 0.00000 0.02743 0.02805 1.46756 A20 1.85311 0.00036 0.00000 -0.04788 -0.04471 1.80840 A21 2.09241 0.00497 0.00000 -0.00072 -0.00112 2.09129 A22 2.09836 -0.00084 0.00000 0.01520 0.01333 2.11169 A23 1.04874 0.01186 0.00000 0.06624 0.06550 1.11424 A24 1.79094 -0.00888 0.00000 0.04545 0.04491 1.83585 A25 2.09241 -0.00413 0.00000 -0.01448 -0.01519 2.07723 A26 1.78447 -0.02715 0.00000 -0.04914 -0.04800 1.73647 A27 2.09836 0.00352 0.00000 0.00172 0.00248 2.10084 A28 2.09241 0.00171 0.00000 0.00883 0.00801 2.10042 A29 1.06699 0.02423 0.00000 0.06409 0.06361 1.13061 A30 1.84590 0.01043 0.00000 0.04120 0.04151 1.88740 A31 2.09241 -0.00523 0.00000 -0.01055 -0.01244 2.07998 A32 1.47403 0.06340 0.00000 0.00965 0.00987 1.48390 D1 0.00000 -0.00212 0.00000 0.08834 0.08839 0.08839 D2 3.14159 -0.00824 0.00000 0.02459 0.02603 -3.11556 D3 3.14159 -0.00118 0.00000 0.04659 0.04558 -3.09601 D4 0.00000 -0.00730 0.00000 -0.01717 -0.01678 -0.01678 D5 -1.23710 -0.01412 0.00000 -0.09788 -0.09949 -1.33658 D6 1.90450 -0.01502 0.00000 -0.05803 -0.05867 1.84582 D7 0.00000 -0.01487 0.00000 -0.01905 -0.01751 -0.01751 D8 3.14159 -0.01135 0.00000 -0.06184 -0.06012 3.08147 D9 3.14159 -0.00892 0.00000 0.04306 0.04389 -3.09770 D10 0.00000 -0.00539 0.00000 0.00028 0.00128 0.00128 D11 1.07019 0.00691 0.00000 0.00830 0.00869 1.07888 D12 3.14159 0.01306 0.00000 -0.02637 -0.02526 3.11633 D13 0.00000 -0.01688 0.00000 -0.11444 -0.11265 -0.11265 D14 1.55571 -0.00336 0.00000 -0.00354 -0.00251 1.55320 D15 -2.07140 0.00329 0.00000 0.05222 0.05220 -2.01920 D16 0.00000 0.00944 0.00000 0.01755 0.01825 0.01825 D17 3.14159 -0.02050 0.00000 -0.07052 -0.06915 3.07245 D18 -1.58588 -0.00698 0.00000 0.04038 0.04099 -1.54489 D19 -0.80698 0.01253 0.00000 -0.01442 -0.01586 -0.82284 D20 -2.89297 0.00703 0.00000 -0.02441 -0.02540 -2.91837 D21 -2.98461 0.00008 0.00000 -0.03241 -0.03181 -3.01642 D22 1.21258 -0.00541 0.00000 -0.04240 -0.04135 1.17123 D23 -0.56121 0.01353 0.00000 0.03211 0.03137 -0.52984 D24 -1.67050 0.00038 0.00000 -0.01537 -0.01561 -1.68611 D25 1.47109 0.00731 0.00000 0.05219 0.05199 1.52308 D26 -0.01463 0.00182 0.00000 0.00400 0.00353 -0.01110 D27 -1.12391 -0.01133 0.00000 -0.04349 -0.04346 -1.16737 D28 2.01768 -0.00440 0.00000 0.02408 0.02414 2.04182 D29 1.10928 0.01593 0.00000 0.05657 0.05627 1.16555 D30 0.00000 0.00277 0.00000 0.00909 0.00928 0.00928 D31 3.14159 0.00970 0.00000 0.07665 0.07688 -3.06471 D32 -2.03231 0.01362 0.00000 -0.02681 -0.02745 -2.05976 D33 3.14159 0.00046 0.00000 -0.07430 -0.07444 3.06716 D34 0.00000 0.00739 0.00000 -0.00673 -0.00683 -0.00683 D35 1.98167 -0.01691 0.00000 0.00374 0.00345 1.98512 D36 -2.24300 -0.00021 0.00000 0.02772 0.02535 -2.21765 D37 -0.22148 -0.01001 0.00000 -0.00094 0.00003 -0.22145 Item Value Threshold Converged? Maximum Force 0.063398 0.000450 NO RMS Force 0.017558 0.000300 NO Maximum Displacement 0.199056 0.001800 NO RMS Displacement 0.060960 0.001200 NO Predicted change in Energy=-3.318062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030081 -0.023308 0.042766 2 6 0 -0.015080 -0.072657 1.382697 3 6 0 1.131444 -0.051669 2.256994 4 6 0 2.409686 0.001271 1.848132 5 6 0 2.221490 1.891958 0.872890 6 6 0 1.136530 1.991248 0.076752 7 1 0 -0.986113 -0.073889 1.861436 8 1 0 0.925478 -0.040130 3.319772 9 1 0 0.950401 -0.041649 -0.517418 10 1 0 -0.877583 -0.001382 -0.542801 11 1 0 3.221566 0.037544 2.558950 12 1 0 2.679561 -0.069928 0.808112 13 1 0 3.172742 1.642941 0.448281 14 1 0 2.165022 2.131133 1.908867 15 1 0 1.219573 1.814098 -0.976335 16 1 0 0.197103 2.307882 0.480035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341600 0.000000 3 C 2.473179 1.441997 0.000000 4 C 2.987051 2.470139 1.343083 0.000000 5 C 3.026487 3.020242 2.623286 2.135699 0.000000 6 C 2.298656 2.700259 2.987807 2.952748 1.349383 7 H 2.083932 1.082635 2.154300 3.396657 3.889794 8 H 3.397174 2.153595 1.082614 2.090529 3.376366 9 H 1.077558 2.131561 2.780331 2.779782 2.699530 10 H 1.080381 2.111050 3.446385 4.064813 3.897842 11 H 4.064537 3.445518 2.113704 1.079688 2.698481 12 H 2.758202 2.755222 2.120438 1.076821 2.015694 13 H 3.580105 3.738800 3.210926 2.288431 1.071066 14 H 3.561169 3.144263 2.440102 2.144728 1.064726 15 H 2.414440 3.263318 3.734069 3.560945 2.104646 16 H 2.377719 2.554757 3.098073 3.476732 2.103681 6 7 8 9 10 6 C 0.000000 7 H 3.457673 0.000000 8 H 3.832522 2.404592 0.000000 9 H 2.126112 3.067585 3.837272 0.000000 10 H 2.900184 2.407778 4.262863 1.828603 0.000000 11 H 3.784923 4.266556 2.420104 3.824723 5.140563 12 H 2.676617 3.814011 3.063680 2.178951 3.805646 13 H 2.098932 4.715993 4.016016 2.951139 4.482318 14 H 2.105709 3.846300 2.870803 3.476082 4.451487 15 H 1.071107 4.059864 4.688411 1.930507 2.807487 16 H 1.070242 2.996848 3.756035 2.661328 2.744785 11 12 13 14 15 11 H 0.000000 12 H 1.835961 0.000000 13 H 2.652283 1.818413 0.000000 14 H 2.433518 2.514176 1.840419 0.000000 15 H 4.434226 2.977478 2.423571 3.052667 0.000000 16 H 4.315518 3.453146 3.049194 2.438341 1.846695 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 1.476020 0.579914 0.522037 2 6 0 1.322227 -0.489986 -0.272665 3 6 0 0.172505 -1.360221 -0.286254 4 6 0 -0.899938 -1.230387 0.511795 5 6 0 -1.454835 0.696350 -0.223721 6 6 0 -0.427093 1.566726 -0.307531 7 1 0 2.091750 -0.696828 -1.005569 8 1 0 0.175298 -2.148993 -1.027796 9 1 0 0.772886 0.847553 1.293466 10 1 0 2.351173 1.208529 0.443468 11 1 0 -1.738787 -1.905553 0.432996 12 1 0 -0.934444 -0.506198 1.307975 13 1 0 -2.099888 0.714554 0.631123 14 1 0 -1.683471 0.038810 -1.029332 15 1 0 -0.247597 2.270151 0.480025 16 1 0 0.179762 1.603608 -1.188318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2441275 3.9590488 2.4188835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1886731889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.567144009 A.U. after 15 cycles Convg = 0.8010D-08 -V/T = 2.0005 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 0.001808798 -0.012001198 0.003629900 2 6 -0.001624923 -0.016297437 0.006733299 3 6 -0.007388271 -0.026196246 0.007233414 4 6 -0.011418933 -0.031131529 0.001398172 5 6 -0.012315128 0.043882758 -0.025610733 6 6 0.021731724 0.026815548 0.010024956 7 1 0.005202388 0.000403481 -0.001917103 8 1 0.001111395 0.001349228 -0.005395858 9 1 -0.010968462 -0.020425374 0.004897371 10 1 0.004251976 0.002320504 0.002538493 11 1 -0.003042908 0.002876065 -0.004063417 12 1 -0.000405999 -0.026722857 0.014794110 13 1 0.003586093 0.015700878 0.001050830 14 1 0.007290858 0.019333510 -0.006077080 15 1 -0.001762324 0.011543154 -0.001523118 16 1 0.003943716 0.008549515 -0.007713234 ------------------------------------------------------------------- Cartesian Forces: Max 0.043882758 RMS 0.013713330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039658243 RMS 0.011187891 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.00704 0.00424 0.01107 0.01720 0.01757 Eigenvalues --- 0.01845 0.02291 0.02447 0.02571 0.02686 Eigenvalues --- 0.02936 0.03079 0.03769 0.04417 0.05543 Eigenvalues --- 0.06066 0.07750 0.08163 0.08737 0.10727 Eigenvalues --- 0.11639 0.11923 0.13004 0.13718 0.15447 Eigenvalues --- 0.16012 0.19556 0.25392 0.30599 0.31632 Eigenvalues --- 0.35557 0.36013 0.36149 0.36584 0.37168 Eigenvalues --- 0.37208 0.40132 0.40363 0.41025 0.55672 Eigenvalues --- 0.59669 0.61960 Eigenvectors required to have negative eigenvalues: R8 D13 D1 D33 D5 1 0.42015 0.27844 -0.26170 0.24504 0.21944 D31 A17 A24 D32 D28 1 -0.21933 -0.20862 -0.20819 0.17218 -0.16673 RFO step: Lambda0=7.274558088D-03 Lambda=-4.75883461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.05198457 RMS(Int)= 0.00209251 Iteration 2 RMS(Cart)= 0.00191400 RMS(Int)= 0.00110197 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00110197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53526 -0.00181 0.00000 0.00956 0.00954 2.54480 R2 2.03629 0.00109 0.00000 -0.01462 -0.01502 2.02127 R3 2.04162 -0.00490 0.00000 -0.00579 -0.00579 2.03584 R4 2.72498 -0.01162 0.00000 -0.03876 -0.03825 2.68673 R5 2.04588 -0.00551 0.00000 -0.00761 -0.00761 2.03827 R6 2.53806 0.00118 0.00000 0.01134 0.01191 2.54997 R7 2.04584 -0.00549 0.00000 -0.00776 -0.00776 2.03808 R8 4.03589 0.03504 0.00000 -0.03999 -0.04064 3.99525 R9 2.04031 -0.00487 0.00000 -0.00669 -0.00669 2.03363 R10 2.03490 -0.01022 0.00000 -0.00969 -0.00917 2.02572 R11 4.05295 0.02941 0.00000 0.10103 0.10100 4.15395 R12 2.54996 -0.01608 0.00000 0.00643 0.00600 2.55596 R13 3.80911 0.01874 0.00000 0.12401 0.12516 3.93427 R14 2.02402 -0.00088 0.00000 0.00202 0.00202 2.02604 R15 2.01204 -0.00503 0.00000 -0.00459 -0.00474 2.00730 R16 4.01777 0.03966 0.00000 0.08490 0.08405 4.10182 R17 2.02410 -0.00055 0.00000 0.00143 0.00143 2.02553 R18 2.02246 -0.00384 0.00000 0.00068 0.00068 2.02315 A1 2.14998 0.00159 0.00000 0.00573 0.00305 2.15303 A2 2.11040 -0.00075 0.00000 -0.00244 -0.00191 2.10849 A3 2.02208 -0.00084 0.00000 -0.00534 -0.00471 2.01737 A4 2.18739 -0.00800 0.00000 -0.03116 -0.03257 2.15481 A5 2.06222 0.00424 0.00000 0.00337 0.00307 2.06529 A6 2.03202 0.00357 0.00000 0.02403 0.02351 2.05553 A7 2.18060 -0.00668 0.00000 -0.03582 -0.03649 2.14412 A8 2.03096 0.00329 0.00000 0.02248 0.02210 2.05306 A9 2.07087 0.00344 0.00000 0.01110 0.01045 2.08132 A10 1.66096 0.03222 0.00000 0.07326 0.07507 1.73603 A11 2.11363 -0.00390 0.00000 0.00289 0.00333 2.11696 A12 2.12932 0.00176 0.00000 -0.00865 -0.01178 2.11754 A13 1.49267 0.03358 0.00000 0.07329 0.07361 1.56629 A14 1.91469 -0.01425 0.00000 -0.07657 -0.07790 1.83679 A15 2.03714 0.00084 0.00000 -0.00150 -0.00302 2.03411 A16 1.60458 -0.00978 0.00000 -0.06767 -0.06771 1.53686 A17 1.69270 -0.00987 0.00000 0.07764 0.07766 1.77036 A18 1.98822 -0.00017 0.00000 -0.01374 -0.01479 1.97344 A19 1.46756 0.00083 0.00000 0.03438 0.03545 1.50300 A20 1.80840 0.00126 0.00000 -0.04222 -0.03885 1.76955 A21 2.09129 0.00332 0.00000 -0.00373 -0.00449 2.08680 A22 2.11169 -0.00019 0.00000 0.00717 0.00439 2.11607 A23 1.11424 0.00782 0.00000 0.06507 0.06418 1.17842 A24 1.83585 -0.00626 0.00000 0.07053 0.06959 1.90544 A25 2.07723 -0.00330 0.00000 -0.01162 -0.01367 2.06356 A26 1.73647 -0.01482 0.00000 -0.03475 -0.03387 1.70260 A27 2.10084 0.00289 0.00000 0.00041 0.00077 2.10160 A28 2.10042 0.00151 0.00000 0.00381 0.00213 2.10256 A29 1.13061 0.01491 0.00000 0.06207 0.06141 1.19202 A30 1.88740 0.00498 0.00000 0.05303 0.05353 1.94093 A31 2.07998 -0.00465 0.00000 -0.00969 -0.01213 2.06784 A32 1.48390 0.03899 0.00000 -0.02569 -0.02651 1.45739 D1 0.08839 -0.00042 0.00000 0.11980 0.11937 0.20776 D2 -3.11556 -0.00417 0.00000 0.04570 0.04683 -3.06874 D3 -3.09601 -0.00041 0.00000 0.05946 0.05824 -3.03777 D4 -0.01678 -0.00415 0.00000 -0.01463 -0.01430 -0.03109 D5 -1.33658 -0.00923 0.00000 -0.11485 -0.11642 -1.45300 D6 1.84582 -0.00925 0.00000 -0.05737 -0.05826 1.78756 D7 -0.01751 -0.00812 0.00000 -0.01037 -0.00898 -0.02649 D8 3.08147 -0.00669 0.00000 -0.07280 -0.07124 3.01024 D9 -3.09770 -0.00447 0.00000 0.06320 0.06382 -3.03388 D10 0.00128 -0.00304 0.00000 0.00077 0.00157 0.00285 D11 1.07888 0.00357 0.00000 -0.00181 -0.00070 1.07818 D12 3.11633 0.00760 0.00000 -0.04247 -0.04136 3.07497 D13 -0.11265 -0.01072 0.00000 -0.14444 -0.14290 -0.25555 D14 1.55320 -0.00156 0.00000 -0.00725 -0.00657 1.54663 D15 -2.01920 0.00212 0.00000 0.06171 0.06228 -1.95692 D16 0.01825 0.00616 0.00000 0.02105 0.02162 0.03986 D17 3.07245 -0.01216 0.00000 -0.08092 -0.07992 2.99252 D18 -1.54489 -0.00300 0.00000 0.05627 0.05641 -1.48848 D19 -0.82284 0.00714 0.00000 -0.02063 -0.02207 -0.84490 D20 -2.91837 0.00312 0.00000 -0.03019 -0.03090 -2.94927 D21 -3.01642 0.00048 0.00000 -0.03273 -0.03184 -3.04826 D22 1.17123 -0.00354 0.00000 -0.04228 -0.04067 1.13056 D23 -0.52984 0.00822 0.00000 0.02850 0.02802 -0.50182 D24 -1.68611 -0.00049 0.00000 -0.02387 -0.02390 -1.71001 D25 1.52308 0.00417 0.00000 0.07120 0.07106 1.59414 D26 -0.01110 0.00114 0.00000 0.00835 0.00764 -0.00347 D27 -1.16737 -0.00757 0.00000 -0.04402 -0.04428 -1.21165 D28 2.04182 -0.00292 0.00000 0.05105 0.05068 2.09250 D29 1.16555 0.01089 0.00000 0.06132 0.06103 1.22657 D30 0.00928 0.00218 0.00000 0.00895 0.00911 0.01839 D31 -3.06471 0.00683 0.00000 0.10402 0.10407 -2.96064 D32 -2.05976 0.00840 0.00000 -0.05398 -0.05439 -2.11414 D33 3.06716 -0.00031 0.00000 -0.10635 -0.10630 2.96086 D34 -0.00683 0.00434 0.00000 -0.01128 -0.01134 -0.01818 D35 1.98512 -0.00912 0.00000 0.01093 0.00956 1.99468 D36 -2.21765 -0.00038 0.00000 0.02244 0.01990 -2.19775 D37 -0.22145 -0.00523 0.00000 0.00117 0.00172 -0.21973 Item Value Threshold Converged? Maximum Force 0.039658 0.000450 NO RMS Force 0.011188 0.000300 NO Maximum Displacement 0.149393 0.001800 NO RMS Displacement 0.052116 0.001200 NO Predicted change in Energy=-1.686361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055762 -0.028566 0.076249 2 6 0 -0.027434 -0.137068 1.415939 3 6 0 1.103529 -0.103733 2.276873 4 6 0 2.368068 0.010605 1.820026 5 6 0 2.227257 1.896680 0.875189 6 6 0 1.148756 2.004980 0.066169 7 1 0 -1.005547 -0.127995 1.870480 8 1 0 0.922429 -0.073846 3.339644 9 1 0 0.977244 -0.093124 -0.462982 10 1 0 -0.833549 0.036280 -0.528345 11 1 0 3.201191 0.094354 2.496035 12 1 0 2.603847 -0.148984 0.786560 13 1 0 3.186516 1.674412 0.451054 14 1 0 2.185644 2.200002 1.892326 15 1 0 1.245699 1.853497 -0.990497 16 1 0 0.222487 2.385967 0.444412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346649 0.000000 3 C 2.438486 1.421758 0.000000 4 C 2.896386 2.433829 1.349385 0.000000 5 C 3.010028 3.084181 2.688705 2.114196 0.000000 6 C 2.308689 2.791714 3.055474 2.922373 1.352556 7 H 2.086990 1.078608 2.148010 3.376837 3.942199 8 H 3.376820 2.146364 1.078505 2.099105 3.414541 9 H 1.069610 2.131116 2.742784 2.675309 2.704174 10 H 1.077318 2.111898 3.411909 3.970624 3.847016 11 H 3.970415 3.412358 2.118362 1.076149 2.612292 12 H 2.647977 2.705531 2.115191 1.071967 2.081926 13 H 3.583606 3.813389 3.291542 2.304820 1.072134 14 H 3.577855 3.253698 2.574110 2.198173 1.062216 15 H 2.469019 3.372558 3.811386 3.543304 2.108580 16 H 2.448123 2.715148 3.214460 3.483988 2.108097 6 7 8 9 10 6 C 0.000000 7 H 3.527908 0.000000 8 H 3.884377 2.424555 0.000000 9 H 2.170589 3.062306 3.803070 0.000000 10 H 2.856354 2.410587 4.249344 1.816587 0.000000 11 H 3.710422 4.258803 2.435719 3.706329 5.042755 12 H 2.697372 3.768693 3.057949 2.051905 3.684968 13 H 2.099971 4.778790 4.065274 2.973303 4.450126 14 H 2.109033 3.950158 2.976715 3.502304 4.433607 15 H 1.071862 4.144828 4.750713 2.034619 2.799845 16 H 1.070604 3.140341 3.863026 2.745708 2.753633 11 12 13 14 15 11 H 0.000000 12 H 1.827112 0.000000 13 H 2.584327 1.943409 0.000000 14 H 2.414447 2.629705 1.831736 0.000000 15 H 4.367429 3.002071 2.424234 3.051922 0.000000 16 H 4.281743 3.494841 3.048249 2.446430 1.841046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926269 -1.241401 0.508495 2 6 0 -1.429463 -0.262264 -0.267102 3 6 0 -0.919911 1.064947 -0.283293 4 6 0 0.099363 1.467309 0.504124 5 6 0 1.621143 0.188753 -0.216504 6 6 0 1.232134 -1.104009 -0.299258 7 1 0 -2.176205 -0.522922 -1.000470 8 1 0 -1.309899 1.741424 -1.027243 9 1 0 -0.231995 -1.064446 1.302684 10 1 0 -1.281904 -2.254333 0.418464 11 1 0 0.505463 2.461024 0.428561 12 1 0 0.423452 0.879600 1.339993 13 1 0 2.194808 0.515520 0.628246 14 1 0 1.528888 0.846007 -1.045846 15 1 0 1.479479 -1.796086 0.480959 16 1 0 0.805931 -1.485795 -1.204124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3891812 3.8129378 2.4021992 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8711717146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.584006154 A.U. after 15 cycles Convg = 0.8864D-08 -V/T = 2.0006 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 -0.002311510 -0.005312887 0.002599104 2 6 -0.002537405 -0.007527233 0.000558597 3 6 -0.000651334 -0.017769245 0.006185307 4 6 -0.009260929 -0.024516292 0.002102146 5 6 -0.005815381 0.031682374 -0.018667895 6 6 0.011399915 0.018353024 0.006729356 7 1 0.003081228 -0.000297012 -0.000377849 8 1 0.000635152 0.001254644 -0.002925784 9 1 -0.005339782 -0.016601310 0.001583250 10 1 0.002422890 0.000885699 0.001305678 11 1 -0.001467241 0.001051103 -0.002289334 12 1 0.001777287 -0.020098892 0.009851371 13 1 0.002637585 0.011037702 0.001514642 14 1 0.004663406 0.015669315 -0.001874697 15 1 -0.001630737 0.007597486 -0.000793930 16 1 0.002396856 0.004591527 -0.005499962 ------------------------------------------------------------------- Cartesian Forces: Max 0.031682374 RMS 0.009591045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026828318 RMS 0.006941664 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00430 0.00427 0.01113 0.01739 0.01786 Eigenvalues --- 0.01846 0.02222 0.02440 0.02566 0.02678 Eigenvalues --- 0.02968 0.03080 0.03770 0.04373 0.05299 Eigenvalues --- 0.06040 0.07712 0.08159 0.08733 0.10691 Eigenvalues --- 0.11572 0.11762 0.12927 0.13639 0.15302 Eigenvalues --- 0.15930 0.19495 0.25198 0.30465 0.31551 Eigenvalues --- 0.35514 0.35991 0.36100 0.36535 0.37159 Eigenvalues --- 0.37203 0.40131 0.40363 0.40996 0.55645 Eigenvalues --- 0.59624 0.61864 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D31 D1 1 0.41204 0.30116 0.27435 -0.26321 -0.26149 D5 A24 A17 D17 D32 1 0.21394 -0.19999 -0.19761 0.19295 0.19233 RFO step: Lambda0=5.431535246D-03 Lambda=-2.80493137D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.04231685 RMS(Int)= 0.00208085 Iteration 2 RMS(Cart)= 0.00180036 RMS(Int)= 0.00113384 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00113383 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54480 -0.00048 0.00000 0.01225 0.01198 2.55678 R2 2.02127 0.00209 0.00000 -0.00883 -0.00930 2.01197 R3 2.03584 -0.00268 0.00000 -0.00374 -0.00374 2.03209 R4 2.68673 -0.00264 0.00000 -0.02178 -0.02157 2.66516 R5 2.03827 -0.00296 0.00000 -0.00404 -0.00404 2.03424 R6 2.54997 0.00087 0.00000 0.01551 0.01600 2.56597 R7 2.03808 -0.00295 0.00000 -0.00425 -0.00425 2.03383 R8 3.99525 0.02470 0.00000 -0.04779 -0.04789 3.94736 R9 2.03363 -0.00249 0.00000 -0.00283 -0.00283 2.03080 R10 2.02572 -0.00650 0.00000 -0.00606 -0.00523 2.02049 R11 4.15395 0.02135 0.00000 0.12394 0.12423 4.27818 R12 2.55596 -0.00679 0.00000 0.01608 0.01588 2.57184 R13 3.93427 0.01578 0.00000 0.14502 0.14445 4.07872 R14 2.02604 -0.00053 0.00000 0.00110 0.00110 2.02714 R15 2.00730 -0.00186 0.00000 0.00125 0.00148 2.00878 R16 4.10182 0.02683 0.00000 0.09460 0.09453 4.19634 R17 2.02553 -0.00044 0.00000 0.00035 0.00035 2.02587 R18 2.02315 -0.00238 0.00000 -0.00024 -0.00024 2.02291 A1 2.15303 -0.00045 0.00000 -0.00756 -0.01084 2.14220 A2 2.10849 0.00030 0.00000 -0.00042 -0.00033 2.10816 A3 2.01737 0.00010 0.00000 0.00080 0.00096 2.01833 A4 2.15481 -0.00315 0.00000 -0.01846 -0.02045 2.13436 A5 2.06529 0.00216 0.00000 0.00324 0.00346 2.06875 A6 2.05553 0.00077 0.00000 0.00856 0.00883 2.06436 A7 2.14412 -0.00264 0.00000 -0.01538 -0.01678 2.12733 A8 2.05306 0.00130 0.00000 0.00858 0.00824 2.06130 A9 2.08132 0.00136 0.00000 0.00058 0.00023 2.08155 A10 1.73603 0.01843 0.00000 0.05558 0.05605 1.79207 A11 2.11696 -0.00210 0.00000 -0.00788 -0.00846 2.10850 A12 2.11754 0.00095 0.00000 0.00067 -0.00308 2.11445 A13 1.56629 0.01955 0.00000 0.06142 0.06100 1.62728 A14 1.83679 -0.00775 0.00000 -0.04041 -0.04115 1.79564 A15 2.03411 -0.00059 0.00000 -0.01299 -0.01577 2.01834 A16 1.53686 -0.00564 0.00000 -0.04006 -0.03923 1.49764 A17 1.77036 -0.00542 0.00000 0.08642 0.08548 1.85585 A18 1.97344 -0.00040 0.00000 -0.01072 -0.01209 1.96134 A19 1.50300 0.00118 0.00000 0.04029 0.04139 1.54439 A20 1.76955 0.00195 0.00000 -0.01545 -0.01352 1.75603 A21 2.08680 0.00243 0.00000 -0.00452 -0.00591 2.08089 A22 2.11607 0.00012 0.00000 -0.00310 -0.00633 2.10974 A23 1.17842 0.00468 0.00000 0.05363 0.05311 1.23153 A24 1.90544 -0.00433 0.00000 0.07907 0.07827 1.98371 A25 2.06356 -0.00291 0.00000 -0.01634 -0.02013 2.04343 A26 1.70260 -0.00660 0.00000 -0.00996 -0.00961 1.69300 A27 2.10160 0.00230 0.00000 -0.00129 -0.00195 2.09965 A28 2.10256 0.00103 0.00000 -0.00106 -0.00352 2.09904 A29 1.19202 0.00828 0.00000 0.05175 0.05136 1.24338 A30 1.94093 0.00166 0.00000 0.05804 0.05853 1.99946 A31 2.06784 -0.00373 0.00000 -0.01405 -0.01682 2.05103 A32 1.45739 0.02211 0.00000 -0.05634 -0.05792 1.39947 D1 0.20776 0.00034 0.00000 0.13277 0.13209 0.33986 D2 -3.06874 -0.00157 0.00000 0.07434 0.07408 -2.99465 D3 -3.03777 -0.00036 0.00000 0.04624 0.04585 -2.99192 D4 -0.03109 -0.00227 0.00000 -0.01219 -0.01216 -0.04325 D5 -1.45300 -0.00532 0.00000 -0.11276 -0.11287 -1.56587 D6 1.78756 -0.00467 0.00000 -0.03035 -0.03071 1.75685 D7 -0.02649 -0.00401 0.00000 0.00885 0.00898 -0.01752 D8 3.01024 -0.00372 0.00000 -0.06024 -0.06008 2.95016 D9 -3.03388 -0.00221 0.00000 0.06734 0.06723 -2.96665 D10 0.00285 -0.00192 0.00000 -0.00175 -0.00183 0.00102 D11 1.07818 0.00143 0.00000 -0.02244 -0.02113 1.05705 D12 3.07497 0.00442 0.00000 -0.03555 -0.03536 3.03961 D13 -0.25555 -0.00688 0.00000 -0.16658 -0.16667 -0.42223 D14 1.54663 -0.00094 0.00000 -0.02627 -0.02628 1.52035 D15 -1.95692 0.00115 0.00000 0.04728 0.04825 -1.90867 D16 0.03986 0.00414 0.00000 0.03418 0.03402 0.07389 D17 2.99252 -0.00716 0.00000 -0.09685 -0.09728 2.89524 D18 -1.48848 -0.00122 0.00000 0.04346 0.04311 -1.44537 D19 -0.84490 0.00420 0.00000 -0.00976 -0.01109 -0.85599 D20 -2.94927 0.00105 0.00000 -0.02126 -0.02124 -2.97051 D21 -3.04826 0.00121 0.00000 -0.01014 -0.00956 -3.05781 D22 1.13056 -0.00194 0.00000 -0.02163 -0.01971 1.11085 D23 -0.50182 0.00476 0.00000 0.02483 0.02481 -0.47702 D24 -1.71001 -0.00088 0.00000 -0.02967 -0.02942 -1.73943 D25 1.59414 0.00237 0.00000 0.08996 0.08985 1.68399 D26 -0.00347 0.00081 0.00000 0.01304 0.01245 0.00899 D27 -1.21165 -0.00482 0.00000 -0.04146 -0.04178 -1.25343 D28 2.09250 -0.00158 0.00000 0.07817 0.07749 2.16999 D29 1.22657 0.00726 0.00000 0.06645 0.06613 1.29271 D30 0.01839 0.00162 0.00000 0.01195 0.01190 0.03029 D31 -2.96064 0.00487 0.00000 0.13158 0.13118 -2.82947 D32 -2.11414 0.00481 0.00000 -0.07619 -0.07593 -2.19008 D33 2.96086 -0.00082 0.00000 -0.13069 -0.13016 2.83069 D34 -0.01818 0.00243 0.00000 -0.01106 -0.01089 -0.02907 D35 1.99468 -0.00480 0.00000 0.00694 0.00557 2.00025 D36 -2.19775 -0.00041 0.00000 0.00548 0.00360 -2.19414 D37 -0.21973 -0.00290 0.00000 -0.01251 -0.01250 -0.23223 Item Value Threshold Converged? Maximum Force 0.026828 0.000450 NO RMS Force 0.006942 0.000300 NO Maximum Displacement 0.153909 0.001800 NO RMS Displacement 0.042372 0.001200 NO Predicted change in Energy=-9.617399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063307 -0.019732 0.094717 2 6 0 -0.036190 -0.184619 1.433931 3 6 0 1.089972 -0.154849 2.282425 4 6 0 2.346935 0.021915 1.800174 5 6 0 2.226875 1.894734 0.882870 6 6 0 1.149228 1.999664 0.058324 7 1 0 -1.014098 -0.162918 1.883391 8 1 0 0.923307 -0.112607 3.344861 9 1 0 0.975695 -0.158200 -0.436264 10 1 0 -0.816841 0.090192 -0.513236 11 1 0 3.181641 0.135049 2.467517 12 1 0 2.592551 -0.230429 0.790629 13 1 0 3.195897 1.717323 0.458323 14 1 0 2.195551 2.279578 1.873264 15 1 0 1.264517 1.878299 -1.000573 16 1 0 0.243552 2.450061 0.408779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352990 0.000000 3 C 2.420405 1.410343 0.000000 4 C 2.850487 2.419933 1.357854 0.000000 5 C 2.994561 3.122313 2.729853 2.088854 0.000000 6 C 2.293145 2.840529 3.097106 2.894829 1.360959 7 H 2.093002 1.076471 2.141589 3.367140 3.967226 8 H 3.363281 2.139502 1.076258 2.104963 3.433673 9 H 1.064691 2.126556 2.721091 2.629524 2.742280 10 H 1.075338 2.115750 3.392890 3.919950 3.803905 11 H 3.921497 3.394837 2.119759 1.074653 2.553268 12 H 2.631684 2.706698 2.118705 1.069199 2.158366 13 H 3.600374 3.874994 3.356680 2.322867 1.072715 14 H 3.605069 3.353498 2.704839 2.263913 1.062999 15 H 2.499018 3.445908 3.865519 3.530153 2.115127 16 H 2.496197 2.840903 3.318513 3.500870 2.113461 6 7 8 9 10 6 C 0.000000 7 H 3.561968 0.000000 8 H 3.913318 2.427337 0.000000 9 H 2.220610 3.056157 3.781762 0.000000 10 H 2.799678 2.418014 4.237234 1.811301 0.000000 11 H 3.662199 4.246671 2.435393 3.658433 4.987460 12 H 2.755498 3.769165 3.053581 2.030937 3.664262 13 H 2.104416 4.825991 4.104316 3.040916 4.437742 14 H 2.113564 4.033328 3.083302 3.572776 4.423042 15 H 1.072047 4.204272 4.791965 2.132883 2.786912 16 H 1.070479 3.253279 3.955996 2.837808 2.746548 11 12 13 14 15 11 H 0.000000 12 H 1.814539 0.000000 13 H 2.557471 2.065961 0.000000 14 H 2.434033 2.762218 1.821780 0.000000 15 H 4.329195 3.069009 2.425803 3.047424 0.000000 16 H 4.269666 3.584499 3.042318 2.446237 1.831817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788151 -1.309192 0.491654 2 6 0 -1.431477 -0.387722 -0.261743 3 6 0 -1.056212 0.971737 -0.272458 4 6 0 -0.035835 1.440225 0.491163 5 6 0 1.601644 0.351687 -0.213863 6 6 0 1.345843 -0.983284 -0.281887 7 1 0 -2.132985 -0.729013 -1.003495 8 1 0 -1.488672 1.611172 -1.022413 9 1 0 -0.182637 -1.048374 1.327653 10 1 0 -1.001790 -2.357240 0.380726 11 1 0 0.296522 2.458227 0.401216 12 1 0 0.267876 0.931245 1.381042 13 1 0 2.173955 0.734057 0.608920 14 1 0 1.525951 0.966396 -1.077791 15 1 0 1.688885 -1.639924 0.492988 16 1 0 1.038018 -1.427253 -1.206041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4758952 3.7314127 2.3857370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4337781843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.593665575 A.U. after 14 cycles Convg = 0.8535D-08 -V/T = 2.0009 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 -0.001997529 0.001555013 -0.000116667 2 6 0.000297914 -0.002055713 0.002956489 3 6 -0.003213457 -0.009916556 0.003374934 4 6 -0.003429075 -0.016062700 0.000733522 5 6 -0.001253254 0.019018304 -0.010074615 6 6 0.002710435 0.010586589 0.003794525 7 1 0.001763700 -0.000780759 0.000236353 8 1 0.000267741 0.000656559 -0.001446828 9 1 -0.001499384 -0.013061124 -0.001306887 10 1 0.001324185 -0.000396419 0.000393009 11 1 -0.000526403 -0.000216328 -0.000864403 12 1 0.001635110 -0.013625896 0.005047818 13 1 0.001815492 0.006809993 0.001243220 14 1 0.002445724 0.011319897 0.000076100 15 1 -0.001225507 0.004244579 -0.000550474 16 1 0.000884309 0.001924560 -0.003496097 ------------------------------------------------------------------- Cartesian Forces: Max 0.019018304 RMS 0.005824116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015296907 RMS 0.003660868 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01188 0.00439 0.01109 0.01726 0.01800 Eigenvalues --- 0.01850 0.02267 0.02426 0.02550 0.02668 Eigenvalues --- 0.02971 0.03071 0.03787 0.04369 0.05379 Eigenvalues --- 0.06001 0.07667 0.08132 0.08728 0.10515 Eigenvalues --- 0.11539 0.11565 0.12810 0.13540 0.15056 Eigenvalues --- 0.15808 0.19397 0.25306 0.30188 0.31506 Eigenvalues --- 0.35476 0.35843 0.36060 0.36498 0.37150 Eigenvalues --- 0.37193 0.40130 0.40362 0.40992 0.55600 Eigenvalues --- 0.59569 0.61729 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D1 D31 1 0.40311 0.29095 0.27717 -0.26877 -0.26607 D5 D17 D32 A24 A17 1 0.22305 0.20459 0.20031 -0.19573 -0.19142 RFO step: Lambda0=7.166999012D-04 Lambda=-1.25908547D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.03113299 RMS(Int)= 0.00088964 Iteration 2 RMS(Cart)= 0.00088596 RMS(Int)= 0.00039362 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00039362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55678 0.00247 0.00000 0.00737 0.00724 2.56402 R2 2.01197 0.00192 0.00000 -0.00274 -0.00282 2.00915 R3 2.03209 -0.00135 0.00000 -0.00293 -0.00293 2.02916 R4 2.66516 -0.00293 0.00000 -0.01270 -0.01276 2.65240 R5 2.03424 -0.00152 0.00000 -0.00228 -0.00228 2.03196 R6 2.56597 0.00239 0.00000 0.00869 0.00876 2.57473 R7 2.03383 -0.00144 0.00000 -0.00247 -0.00247 2.03136 R8 3.94736 0.01455 0.00000 0.05676 0.05692 4.00428 R9 2.03080 -0.00097 0.00000 -0.00065 -0.00065 2.03015 R10 2.02049 -0.00289 0.00000 -0.00177 -0.00160 2.01889 R11 4.27818 0.01334 0.00000 0.15962 0.15973 4.43790 R12 2.57184 0.00003 0.00000 0.01056 0.01063 2.58247 R13 4.07872 0.01126 0.00000 0.16487 0.16456 4.24328 R14 2.02714 0.00002 0.00000 0.00125 0.00125 2.02839 R15 2.00878 -0.00012 0.00000 0.00757 0.00764 2.01641 R16 4.19634 0.01530 0.00000 0.14565 0.14567 4.34201 R17 2.02587 -0.00007 0.00000 0.00091 0.00091 2.02679 R18 2.02291 -0.00108 0.00000 -0.00034 -0.00034 2.02257 A1 2.14220 -0.00068 0.00000 -0.01518 -0.01680 2.12539 A2 2.10816 0.00047 0.00000 -0.00013 -0.00069 2.10747 A3 2.01833 -0.00003 0.00000 0.00262 0.00198 2.02031 A4 2.13436 -0.00052 0.00000 -0.00366 -0.00459 2.12977 A5 2.06875 0.00109 0.00000 0.00442 0.00481 2.07356 A6 2.06436 -0.00062 0.00000 -0.00290 -0.00247 2.06189 A7 2.12733 -0.00112 0.00000 -0.00196 -0.00279 2.12454 A8 2.06130 0.00046 0.00000 0.00036 0.00052 2.06182 A9 2.08155 0.00061 0.00000 -0.00321 -0.00299 2.07856 A10 1.79207 0.00771 0.00000 0.00754 0.00758 1.79965 A11 2.10850 -0.00128 0.00000 -0.01166 -0.01203 2.09647 A12 2.11445 0.00033 0.00000 0.00179 0.00053 2.11498 A13 1.62728 0.00841 0.00000 0.01601 0.01583 1.64311 A14 1.79564 -0.00284 0.00000 0.00682 0.00673 1.80238 A15 2.01834 -0.00057 0.00000 -0.01224 -0.01353 2.00481 A16 1.49764 -0.00208 0.00000 0.01009 0.01045 1.50809 A17 1.85585 -0.00208 0.00000 0.04325 0.04311 1.89896 A18 1.96134 -0.00096 0.00000 -0.01443 -0.01448 1.94686 A19 1.54439 0.00140 0.00000 0.01149 0.01161 1.55600 A20 1.75603 0.00072 0.00000 -0.00401 -0.00402 1.75200 A21 2.08089 0.00126 0.00000 0.00674 0.00657 2.08747 A22 2.10974 0.00050 0.00000 -0.00612 -0.00670 2.10304 A23 1.23153 0.00293 0.00000 0.02281 0.02281 1.25434 A24 1.98371 -0.00220 0.00000 0.03914 0.03915 2.02286 A25 2.04343 -0.00217 0.00000 -0.02007 -0.02107 2.02236 A26 1.69300 -0.00263 0.00000 -0.00027 -0.00038 1.69262 A27 2.09965 0.00121 0.00000 0.00244 0.00234 2.10199 A28 2.09904 0.00104 0.00000 0.00261 0.00193 2.10098 A29 1.24338 0.00361 0.00000 0.02025 0.02028 1.26365 A30 1.99946 0.00051 0.00000 0.02803 0.02807 2.02753 A31 2.05103 -0.00258 0.00000 -0.01893 -0.01948 2.03155 A32 1.39947 0.00768 0.00000 -0.06745 -0.06804 1.33143 D1 0.33986 0.00075 0.00000 0.08323 0.08306 0.42292 D2 -2.99465 0.00035 0.00000 0.06992 0.06960 -2.92505 D3 -2.99192 -0.00084 0.00000 0.00112 0.00137 -2.99055 D4 -0.04325 -0.00124 0.00000 -0.01219 -0.01209 -0.05534 D5 -1.56587 -0.00313 0.00000 -0.06938 -0.06882 -1.63469 D6 1.75685 -0.00168 0.00000 0.00897 0.00919 1.76604 D7 -0.01752 -0.00114 0.00000 0.01603 0.01587 -0.00165 D8 2.95016 -0.00139 0.00000 -0.01613 -0.01632 2.93384 D9 -2.96665 -0.00093 0.00000 0.02854 0.02848 -2.93818 D10 0.00102 -0.00118 0.00000 -0.00362 -0.00371 -0.00269 D11 1.05705 0.00035 0.00000 -0.01230 -0.01209 1.04496 D12 3.03961 0.00188 0.00000 -0.00389 -0.00405 3.03555 D13 -0.42223 -0.00388 0.00000 -0.08826 -0.08834 -0.51057 D14 1.52035 -0.00066 0.00000 -0.02485 -0.02498 1.49538 D15 -1.90867 0.00063 0.00000 0.01988 0.02006 -1.88861 D16 0.07389 0.00216 0.00000 0.02828 0.02810 0.10198 D17 2.89524 -0.00361 0.00000 -0.05609 -0.05619 2.83905 D18 -1.44537 -0.00038 0.00000 0.00732 0.00717 -1.43819 D19 -0.85599 0.00155 0.00000 -0.00740 -0.00749 -0.86348 D20 -2.97051 -0.00028 0.00000 -0.01704 -0.01685 -2.98736 D21 -3.05781 0.00079 0.00000 -0.00078 -0.00047 -3.05828 D22 1.11085 -0.00104 0.00000 -0.01041 -0.00983 1.10102 D23 -0.47702 0.00182 0.00000 0.01984 0.01991 -0.45710 D24 -1.73943 -0.00079 0.00000 -0.00334 -0.00328 -1.74271 D25 1.68399 0.00097 0.00000 0.05682 0.05678 1.74077 D26 0.00899 -0.00015 0.00000 0.00429 0.00423 0.01322 D27 -1.25343 -0.00276 0.00000 -0.01890 -0.01896 -1.27239 D28 2.16999 -0.00100 0.00000 0.04127 0.04110 2.21109 D29 1.29271 0.00363 0.00000 0.02852 0.02851 1.32121 D30 0.03029 0.00102 0.00000 0.00533 0.00532 0.03561 D31 -2.82947 0.00278 0.00000 0.06550 0.06537 -2.76410 D32 -2.19008 0.00184 0.00000 -0.04065 -0.04045 -2.23052 D33 2.83069 -0.00077 0.00000 -0.06384 -0.06364 2.76706 D34 -0.02907 0.00099 0.00000 -0.00367 -0.00358 -0.03265 D35 2.00025 -0.00190 0.00000 0.01229 0.01185 2.01209 D36 -2.19414 0.00003 0.00000 0.01390 0.01349 -2.18065 D37 -0.23223 -0.00165 0.00000 -0.00503 -0.00521 -0.23744 Item Value Threshold Converged? Maximum Force 0.015297 0.000450 NO RMS Force 0.003661 0.000300 NO Maximum Displacement 0.136027 0.001800 NO RMS Displacement 0.031185 0.001200 NO Predicted change in Energy=-6.052035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068274 -0.014952 0.098098 2 6 0 -0.035934 -0.195143 1.438856 3 6 0 1.086924 -0.183585 2.280951 4 6 0 2.345222 0.007935 1.794755 5 6 0 2.223235 1.917320 0.884030 6 6 0 1.141012 2.009587 0.054677 7 1 0 -1.010238 -0.158991 1.892307 8 1 0 0.923967 -0.136547 3.342435 9 1 0 0.967023 -0.230182 -0.427561 10 1 0 -0.808646 0.110333 -0.508804 11 1 0 3.174471 0.109431 2.470171 12 1 0 2.607160 -0.293609 0.803880 13 1 0 3.199805 1.762796 0.466215 14 1 0 2.197040 2.350821 1.858692 15 1 0 1.257682 1.896124 -1.005433 16 1 0 0.244902 2.492120 0.385862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356820 0.000000 3 C 2.414732 1.403591 0.000000 4 C 2.839658 2.416156 1.362490 0.000000 5 C 2.999203 3.142320 2.767019 2.118975 0.000000 6 C 2.291595 2.856919 3.125576 2.912834 1.366582 7 H 2.098362 1.075264 2.133012 3.361025 3.972787 8 H 3.357487 2.132711 1.074949 2.106218 3.456910 9 H 1.063199 2.119119 2.711565 2.625799 2.812491 10 H 1.073785 2.117493 3.385603 3.906885 3.794402 11 H 3.910327 3.385716 2.116486 1.074310 2.586340 12 H 2.649853 2.720081 2.122490 1.068351 2.245446 13 H 3.619721 3.905069 3.397930 2.361116 1.073376 14 H 3.637061 3.412384 2.798906 2.348438 1.067040 15 H 2.506927 3.467188 3.892900 3.548106 2.121984 16 H 2.529707 2.899836 3.385227 3.545067 2.119521 6 7 8 9 10 6 C 0.000000 7 H 3.564757 0.000000 8 H 3.932220 2.417545 0.000000 9 H 2.297693 3.049003 3.771405 0.000000 10 H 2.779540 2.424564 4.230241 1.809848 0.000000 11 H 3.685126 4.232939 2.426133 3.658553 4.973883 12 H 2.831184 3.779996 3.049930 2.051955 3.681581 13 H 2.113977 4.842671 4.130325 3.123477 4.443981 14 H 2.118043 4.072704 3.163733 3.660802 4.433844 15 H 1.072530 4.214719 4.811141 2.222521 2.775860 16 H 1.070297 3.297445 4.014018 2.931561 2.753779 11 12 13 14 15 11 H 0.000000 12 H 1.805771 0.000000 13 H 2.598095 2.166574 0.000000 14 H 2.520537 2.876428 1.813920 0.000000 15 H 4.352720 3.144779 2.440362 3.048337 0.000000 16 H 4.313227 3.676315 3.044639 2.449497 1.821164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703444 -1.346582 0.489774 2 6 0 -1.408160 -0.474108 -0.273852 3 6 0 -1.132772 0.902195 -0.278088 4 6 0 -0.141234 1.436865 0.488306 5 6 0 1.595686 0.446442 -0.213281 6 6 0 1.415707 -0.907300 -0.263644 7 1 0 -2.065065 -0.862136 -1.031549 8 1 0 -1.588591 1.507974 -1.040175 9 1 0 -0.194751 -1.035847 1.370153 10 1 0 -0.835765 -2.406171 0.376744 11 1 0 0.112382 2.476477 0.393287 12 1 0 0.145876 0.987166 1.413894 13 1 0 2.150101 0.877802 0.598317 14 1 0 1.538775 1.033712 -1.102353 15 1 0 1.796201 -1.535427 0.518021 16 1 0 1.186139 -1.388624 -1.191632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4703526 3.6649361 2.3629662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4981943354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.599885659 A.U. after 13 cycles Convg = 0.6507D-08 -V/T = 2.0013 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 -0.001803458 0.002269356 0.001024468 2 6 -0.000905977 -0.000839719 0.002162079 3 6 -0.001088290 -0.004777366 0.001920377 4 6 -0.001377535 -0.011981838 0.002481460 5 6 -0.000953666 0.012606760 -0.005909207 6 6 0.002331956 0.005554143 0.002303581 7 1 0.000620653 -0.000389922 0.000073079 8 1 0.000135946 0.000374695 -0.000451461 9 1 0.000833298 -0.007948170 -0.002793332 10 1 0.000415243 -0.000352835 -0.000244200 11 1 0.000040753 0.000782930 -0.000375760 12 1 0.000527922 -0.007206077 0.001428381 13 1 0.000638547 0.003672921 0.000196949 14 1 0.000768293 0.005766985 -0.000207513 15 1 -0.000260810 0.002116718 -0.000250204 16 1 0.000077125 0.000351420 -0.001358698 ------------------------------------------------------------------- Cartesian Forces: Max 0.012606760 RMS 0.003575579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008797121 RMS 0.001955308 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00843 0.00457 0.01120 0.01698 0.01847 Eigenvalues --- 0.01848 0.02338 0.02422 0.02587 0.02722 Eigenvalues --- 0.02961 0.03056 0.03591 0.04330 0.04873 Eigenvalues --- 0.05962 0.07612 0.08063 0.08727 0.10375 Eigenvalues --- 0.11439 0.11495 0.12667 0.13423 0.14926 Eigenvalues --- 0.15747 0.19315 0.25219 0.30002 0.31436 Eigenvalues --- 0.35364 0.35693 0.36051 0.36408 0.37143 Eigenvalues --- 0.37181 0.40128 0.40362 0.40981 0.55562 Eigenvalues --- 0.59504 0.61635 Eigenvectors required to have negative eigenvalues: R8 D33 D13 D31 D1 1 0.41582 0.27983 0.27880 -0.26404 -0.25487 D5 D17 D32 A17 A24 1 0.21124 0.19329 0.19147 -0.17739 -0.17505 RFO step: Lambda0=1.188981356D-03 Lambda=-5.41209930D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.03673790 RMS(Int)= 0.00190714 Iteration 2 RMS(Cart)= 0.00204681 RMS(Int)= 0.00089388 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00089386 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56402 0.00238 0.00000 0.02482 0.02502 2.58903 R2 2.00915 0.00312 0.00000 0.00798 0.00793 2.01708 R3 2.02916 -0.00024 0.00000 0.00029 0.00029 2.02945 R4 2.65240 -0.00045 0.00000 -0.02700 -0.02669 2.62571 R5 2.03196 -0.00054 0.00000 -0.00130 -0.00130 2.03065 R6 2.57473 0.00157 0.00000 0.02216 0.02228 2.59702 R7 2.03136 -0.00045 0.00000 -0.00113 -0.00113 2.03023 R8 4.00428 0.00880 0.00000 -0.00321 -0.00350 4.00078 R9 2.03015 -0.00013 0.00000 0.00094 0.00094 2.03109 R10 2.01889 -0.00037 0.00000 0.00534 0.00555 2.02444 R11 4.43790 0.00717 0.00000 0.13208 0.13214 4.57004 R12 2.58247 -0.00117 0.00000 0.02214 0.02183 2.60430 R13 4.24328 0.00657 0.00000 0.14302 0.14304 4.38632 R14 2.02839 -0.00002 0.00000 0.00237 0.00237 2.03076 R15 2.01641 -0.00032 0.00000 0.00401 0.00406 2.02047 R16 4.34201 0.00808 0.00000 0.11077 0.11068 4.45269 R17 2.02679 0.00000 0.00000 0.00126 0.00126 2.02804 R18 2.02257 -0.00033 0.00000 -0.00082 -0.00082 2.02175 A1 2.12539 -0.00010 0.00000 -0.00604 -0.01000 2.11539 A2 2.10747 0.00026 0.00000 -0.00711 -0.00822 2.09925 A3 2.02031 -0.00038 0.00000 -0.01312 -0.01396 2.00635 A4 2.12977 -0.00053 0.00000 -0.01609 -0.01753 2.11224 A5 2.07356 0.00053 0.00000 -0.00028 0.00002 2.07358 A6 2.06189 -0.00004 0.00000 0.00844 0.00874 2.07063 A7 2.12454 -0.00065 0.00000 -0.02147 -0.02307 2.10147 A8 2.06182 0.00027 0.00000 0.01132 0.01163 2.07345 A9 2.07856 0.00032 0.00000 0.00123 0.00138 2.07994 A10 1.79965 0.00345 0.00000 0.02435 0.02412 1.82377 A11 2.09647 -0.00048 0.00000 -0.00039 -0.00004 2.09643 A12 2.11498 -0.00010 0.00000 -0.01115 -0.01262 2.10236 A13 1.64311 0.00360 0.00000 0.02610 0.02562 1.66873 A14 1.80238 -0.00166 0.00000 -0.03348 -0.03406 1.76832 A15 2.00481 0.00003 0.00000 -0.01443 -0.01577 1.98904 A16 1.50809 -0.00101 0.00000 -0.02404 -0.02359 1.48450 A17 1.89896 -0.00145 0.00000 0.06275 0.06267 1.96163 A18 1.94686 -0.00060 0.00000 -0.02164 -0.02242 1.92444 A19 1.55600 0.00124 0.00000 0.04538 0.04594 1.60193 A20 1.75200 -0.00012 0.00000 -0.01782 -0.01685 1.73515 A21 2.08747 0.00009 0.00000 -0.00803 -0.00828 2.07918 A22 2.10304 0.00038 0.00000 -0.01660 -0.01863 2.08442 A23 1.25434 0.00192 0.00000 0.05434 0.05410 1.30844 A24 2.02286 -0.00124 0.00000 0.06162 0.06168 2.08454 A25 2.02236 -0.00064 0.00000 -0.01330 -0.01612 2.00624 A26 1.69262 -0.00079 0.00000 0.00027 0.00084 1.69346 A27 2.10199 0.00046 0.00000 -0.01157 -0.01236 2.08964 A28 2.10098 0.00041 0.00000 -0.00615 -0.00882 2.09215 A29 1.26365 0.00145 0.00000 0.04203 0.04189 1.30555 A30 2.02753 -0.00006 0.00000 0.05645 0.05670 2.08424 A31 2.03155 -0.00102 0.00000 -0.01641 -0.01892 2.01262 A32 1.33143 0.00285 0.00000 -0.11066 -0.11136 1.22007 D1 0.42292 0.00053 0.00000 0.14259 0.14177 0.56469 D2 -2.92505 0.00031 0.00000 0.09860 0.09847 -2.82658 D3 -2.99055 -0.00050 0.00000 0.02398 0.02340 -2.96715 D4 -0.05534 -0.00072 0.00000 -0.02002 -0.01990 -0.07524 D5 -1.63469 -0.00160 0.00000 -0.11311 -0.11334 -1.74803 D6 1.76604 -0.00072 0.00000 -0.00087 -0.00168 1.76436 D7 -0.00165 -0.00048 0.00000 0.00630 0.00678 0.00513 D8 2.93384 -0.00082 0.00000 -0.04310 -0.04260 2.89124 D9 -2.93818 -0.00033 0.00000 0.05097 0.05098 -2.88719 D10 -0.00269 -0.00067 0.00000 0.00157 0.00161 -0.00108 D11 1.04496 -0.00007 0.00000 -0.01679 -0.01569 1.02926 D12 3.03555 0.00014 0.00000 -0.04136 -0.04106 2.99449 D13 -0.51057 -0.00146 0.00000 -0.11965 -0.11912 -0.62969 D14 1.49538 -0.00075 0.00000 -0.02861 -0.02854 1.46684 D15 -1.88861 0.00028 0.00000 0.03195 0.03270 -1.85591 D16 0.10198 0.00049 0.00000 0.00739 0.00733 0.10932 D17 2.83905 -0.00110 0.00000 -0.07090 -0.07073 2.76832 D18 -1.43819 -0.00040 0.00000 0.02013 0.01985 -1.41834 D19 -0.86348 0.00022 0.00000 -0.01139 -0.01114 -0.87462 D20 -2.98736 -0.00030 0.00000 -0.01831 -0.01739 -3.00476 D21 -3.05828 -0.00006 0.00000 -0.00681 -0.00620 -3.06448 D22 1.10102 -0.00058 0.00000 -0.01373 -0.01245 1.08857 D23 -0.45710 0.00048 0.00000 0.00459 0.00453 -0.45257 D24 -1.74271 -0.00073 0.00000 -0.04487 -0.04471 -1.78742 D25 1.74077 -0.00001 0.00000 0.07434 0.07395 1.81471 D26 0.01322 -0.00046 0.00000 -0.00927 -0.00952 0.00370 D27 -1.27239 -0.00167 0.00000 -0.05873 -0.05876 -1.33115 D28 2.21109 -0.00095 0.00000 0.06048 0.05989 2.27098 D29 1.32121 0.00169 0.00000 0.04336 0.04320 1.36441 D30 0.03561 0.00048 0.00000 -0.00610 -0.00605 0.02956 D31 -2.76410 0.00120 0.00000 0.11311 0.11261 -2.65149 D32 -2.23052 0.00106 0.00000 -0.06520 -0.06475 -2.29527 D33 2.76706 -0.00015 0.00000 -0.11466 -0.11400 2.65306 D34 -0.03265 0.00057 0.00000 0.00455 0.00466 -0.02799 D35 2.01209 -0.00094 0.00000 0.01007 0.00886 2.02096 D36 -2.18065 -0.00028 0.00000 -0.00386 -0.00528 -2.18593 D37 -0.23744 -0.00083 0.00000 -0.01373 -0.01425 -0.25169 Item Value Threshold Converged? Maximum Force 0.008797 0.000450 NO RMS Force 0.001955 0.000300 NO Maximum Displacement 0.155447 0.001800 NO RMS Displacement 0.037192 0.001200 NO Predicted change in Energy=-2.329143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100793 0.009302 0.107199 2 6 0 -0.032930 -0.211933 1.452647 3 6 0 1.075436 -0.220816 2.290540 4 6 0 2.333215 -0.000506 1.782499 5 6 0 2.216373 1.916220 0.891032 6 6 0 1.120692 1.989316 0.058328 7 1 0 -1.011043 -0.148685 1.893106 8 1 0 0.922052 -0.163262 3.352330 9 1 0 0.969875 -0.312441 -0.422430 10 1 0 -0.767271 0.173051 -0.503534 11 1 0 3.168561 0.126408 2.446803 12 1 0 2.600213 -0.371654 0.813677 13 1 0 3.195153 1.812248 0.459744 14 1 0 2.191011 2.413045 1.837437 15 1 0 1.253673 1.914483 -1.003962 16 1 0 0.246098 2.518683 0.373715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370057 0.000000 3 C 2.402054 1.389468 0.000000 4 C 2.791135 2.398363 1.374282 0.000000 5 C 2.954050 3.147033 2.797729 2.117122 0.000000 6 C 2.227787 2.849643 3.141576 2.898684 1.378135 7 H 2.109646 1.074574 2.125218 3.349366 3.960328 8 H 3.351883 2.126772 1.074354 2.117130 3.472391 9 H 1.067393 2.128763 2.716569 2.611075 2.871563 10 H 1.073938 2.124644 3.370097 3.856045 3.726337 11 H 3.859879 3.369328 2.127477 1.074807 2.555487 12 H 2.625136 2.714266 2.128103 1.071287 2.321139 13 H 3.598607 3.937473 3.460978 2.403892 1.074630 14 H 3.625013 3.461862 2.896038 2.418361 1.069187 15 H 2.488679 3.494556 3.930015 3.549219 2.125511 16 H 2.527674 2.949273 3.444833 3.561887 2.124279 6 7 8 9 10 6 C 0.000000 7 H 3.532952 0.000000 8 H 3.939987 2.422066 0.000000 9 H 2.356260 3.051649 3.778010 0.000000 10 H 2.679349 2.430396 4.223104 1.805535 0.000000 11 H 3.656365 4.225086 2.439404 3.641333 4.919090 12 H 2.886818 3.775719 3.050313 2.046820 3.656734 13 H 2.120349 4.857147 4.175725 3.200687 4.394961 14 H 2.119047 4.101062 3.246924 3.745190 4.387386 15 H 1.073194 4.216468 4.837797 2.319032 2.714264 16 H 1.069865 3.317198 4.064713 3.028689 2.701568 11 12 13 14 15 11 H 0.000000 12 H 1.799495 0.000000 13 H 2.605986 2.290993 0.000000 14 H 2.560399 2.995010 1.807567 0.000000 15 H 4.332642 3.216116 2.433564 3.033269 0.000000 16 H 4.308301 3.753594 3.033707 2.436458 1.810596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560012 -1.368469 0.487652 2 6 0 -1.375056 -0.574553 -0.275538 3 6 0 -1.230238 0.807345 -0.278179 4 6 0 -0.256735 1.406139 0.484965 5 6 0 1.556569 0.568208 -0.216465 6 6 0 1.465035 -0.806438 -0.251498 7 1 0 -1.970373 -1.031482 -1.044643 8 1 0 -1.716162 1.377204 -1.048487 9 1 0 -0.176552 -1.028872 1.424114 10 1 0 -0.571891 -2.435064 0.362847 11 1 0 -0.058481 2.457134 0.378586 12 1 0 -0.000776 1.010258 1.446951 13 1 0 2.116743 1.035217 0.572799 14 1 0 1.519555 1.120642 -1.131128 15 1 0 1.928353 -1.390481 0.520497 16 1 0 1.332211 -1.307956 -1.187152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5307738 3.6465422 2.3764417 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4829313208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.602795963 A.U. after 14 cycles Convg = 0.5594D-08 -V/T = 2.0017 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 0.001478056 0.011758268 -0.005630848 2 6 0.000608145 0.001777927 0.005287799 3 6 -0.004502317 0.000863307 -0.000025781 4 6 0.007250325 0.003822124 -0.002740573 5 6 0.004361284 -0.003232300 0.004908961 6 6 -0.007708446 -0.006818890 -0.002945033 7 1 0.000111477 -0.001256471 0.000195308 8 1 -0.000097237 -0.000776010 -0.000163111 9 1 0.000180123 -0.004224103 -0.001313705 10 1 -0.000356231 -0.001970379 -0.000072725 11 1 -0.000536705 -0.001788325 0.000892288 12 1 -0.000061662 -0.002802762 0.000901298 13 1 -0.000040747 0.001414168 0.000167513 14 1 0.000406622 0.002268217 0.000871421 15 1 0.000007270 0.000969644 -0.000356178 16 1 -0.001099957 -0.000004415 0.000023367 ------------------------------------------------------------------- Cartesian Forces: Max 0.011758268 RMS 0.003280988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008913761 RMS 0.002064078 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02868 0.00459 0.01090 0.01662 0.01837 Eigenvalues --- 0.01865 0.02184 0.02462 0.02555 0.02676 Eigenvalues --- 0.02947 0.03054 0.03728 0.04254 0.05250 Eigenvalues --- 0.05921 0.07550 0.08074 0.08712 0.10221 Eigenvalues --- 0.11214 0.11341 0.12449 0.13342 0.14674 Eigenvalues --- 0.15593 0.19167 0.25286 0.29690 0.31411 Eigenvalues --- 0.35283 0.35444 0.36043 0.36358 0.37134 Eigenvalues --- 0.37167 0.40126 0.40362 0.40980 0.55525 Eigenvalues --- 0.59391 0.61475 Eigenvectors required to have negative eigenvalues: R8 D1 D33 D13 D31 1 0.35684 -0.29908 0.28038 0.27668 -0.26279 A32 D5 D2 D17 D32 1 0.25820 0.24171 -0.21965 0.20347 0.18471 RFO step: Lambda0=2.026562261D-03 Lambda=-1.83168584D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03380668 RMS(Int)= 0.00102900 Iteration 2 RMS(Cart)= 0.00105196 RMS(Int)= 0.00052318 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00052318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58903 0.00515 0.00000 -0.01331 -0.01305 2.57599 R2 2.01708 0.00119 0.00000 0.00418 0.00432 2.02140 R3 2.02945 0.00003 0.00000 -0.00070 -0.00070 2.02875 R4 2.62571 -0.00069 0.00000 0.02632 0.02676 2.65247 R5 2.03065 -0.00010 0.00000 0.00022 0.00022 2.03087 R6 2.59702 0.00349 0.00000 -0.01579 -0.01558 2.58143 R7 2.03023 -0.00019 0.00000 0.00051 0.00051 2.03074 R8 4.00078 -0.00249 0.00000 0.15881 0.15877 4.15955 R9 2.03109 -0.00008 0.00000 -0.00002 -0.00002 2.03107 R10 2.02444 -0.00024 0.00000 -0.00486 -0.00488 2.01956 R11 4.57004 -0.00012 0.00000 0.06673 0.06687 4.63691 R12 2.60430 0.00891 0.00000 -0.01281 -0.01323 2.59106 R13 4.38632 0.00161 0.00000 0.04523 0.04555 4.43187 R14 2.03076 -0.00024 0.00000 -0.00161 -0.00161 2.02915 R15 2.02047 0.00160 0.00000 0.00529 0.00510 2.02557 R16 4.45269 -0.00388 0.00000 0.06596 0.06529 4.51798 R17 2.02804 0.00029 0.00000 0.00059 0.00059 2.02864 R18 2.02175 0.00090 0.00000 0.00088 0.00088 2.02263 A1 2.11539 -0.00132 0.00000 -0.00953 -0.01027 2.10512 A2 2.09925 0.00030 0.00000 -0.00077 -0.00055 2.09870 A3 2.00635 -0.00010 0.00000 0.00745 0.00775 2.01410 A4 2.11224 0.00177 0.00000 0.02314 0.02318 2.13542 A5 2.07358 -0.00018 0.00000 0.00390 0.00347 2.07706 A6 2.07063 -0.00140 0.00000 -0.01624 -0.01691 2.05373 A7 2.10147 0.00121 0.00000 0.03516 0.03525 2.13672 A8 2.07345 -0.00088 0.00000 -0.01896 -0.01926 2.05419 A9 2.07994 -0.00049 0.00000 -0.00683 -0.00744 2.07250 A10 1.82377 -0.00552 0.00000 -0.05355 -0.05289 1.77088 A11 2.09643 -0.00020 0.00000 -0.01017 -0.00946 2.08697 A12 2.10236 0.00056 0.00000 0.01771 0.01666 2.11902 A13 1.66873 -0.00480 0.00000 -0.04381 -0.04386 1.62487 A14 1.76832 0.00340 0.00000 0.06909 0.06836 1.83668 A15 1.98904 -0.00014 0.00000 0.01045 0.00992 1.99896 A16 1.48450 0.00230 0.00000 0.06429 0.06428 1.54879 A17 1.96163 0.00232 0.00000 -0.05593 -0.05608 1.90555 A18 1.92444 -0.00114 0.00000 0.00304 0.00268 1.92713 A19 1.60193 0.00106 0.00000 -0.04311 -0.04250 1.55944 A20 1.73515 -0.00094 0.00000 0.01001 0.01122 1.74638 A21 2.07918 -0.00035 0.00000 0.01870 0.01802 2.09720 A22 2.08442 0.00132 0.00000 0.01612 0.01452 2.09894 A23 1.30844 0.00102 0.00000 -0.03801 -0.03845 1.26999 A24 2.08454 0.00039 0.00000 -0.05257 -0.05264 2.03190 A25 2.00624 -0.00139 0.00000 0.00591 0.00429 2.01053 A26 1.69346 0.00260 0.00000 0.02157 0.02136 1.71482 A27 2.08964 -0.00046 0.00000 0.00809 0.00807 2.09771 A28 2.09215 0.00025 0.00000 0.01007 0.00959 2.10175 A29 1.30555 -0.00136 0.00000 -0.02498 -0.02499 1.28056 A30 2.08424 -0.00115 0.00000 -0.04901 -0.04865 2.03559 A31 2.01262 -0.00009 0.00000 0.00454 0.00357 2.01620 A32 1.22007 -0.00858 0.00000 0.00805 0.00780 1.22787 D1 0.56469 0.00253 0.00000 -0.04343 -0.04355 0.52114 D2 -2.82658 0.00319 0.00000 0.00370 0.00450 -2.82209 D3 -2.96715 -0.00082 0.00000 -0.05036 -0.05093 -3.01808 D4 -0.07524 -0.00016 0.00000 -0.00323 -0.00288 -0.07812 D5 -1.74803 -0.00033 0.00000 0.04116 0.04056 -1.70747 D6 1.76436 0.00276 0.00000 0.04924 0.04911 1.81347 D7 0.00513 0.00155 0.00000 0.00816 0.00904 0.01417 D8 2.89124 0.00077 0.00000 0.04846 0.04932 2.94056 D9 -2.88719 0.00072 0.00000 -0.04170 -0.04115 -2.92834 D10 -0.00108 -0.00005 0.00000 -0.00139 -0.00087 -0.00195 D11 1.02926 -0.00130 0.00000 -0.00930 -0.00847 1.02080 D12 2.99449 -0.00115 0.00000 0.03361 0.03425 3.02875 D13 -0.62969 -0.00064 0.00000 0.07906 0.07959 -0.55009 D14 1.46684 -0.00104 0.00000 -0.01487 -0.01426 1.45258 D15 -1.85591 -0.00046 0.00000 -0.04803 -0.04753 -1.90344 D16 0.10932 -0.00031 0.00000 -0.00512 -0.00481 0.10451 D17 2.76832 0.00019 0.00000 0.04033 0.04053 2.80885 D18 -1.41834 -0.00020 0.00000 -0.05359 -0.05332 -1.47166 D19 -0.87462 -0.00065 0.00000 0.00924 0.00872 -0.86590 D20 -3.00476 -0.00044 0.00000 0.00749 0.00721 -2.99755 D21 -3.06448 0.00038 0.00000 0.01186 0.01252 -3.05196 D22 1.08857 0.00058 0.00000 0.01011 0.01101 1.09958 D23 -0.45257 -0.00065 0.00000 0.01488 0.01479 -0.43779 D24 -1.78742 -0.00053 0.00000 0.03170 0.03170 -1.75572 D25 1.81471 0.00021 0.00000 -0.02495 -0.02514 1.78957 D26 0.00370 -0.00090 0.00000 0.00969 0.00965 0.01335 D27 -1.33115 -0.00079 0.00000 0.02651 0.02657 -1.30458 D28 2.27098 -0.00005 0.00000 -0.03014 -0.03028 2.24071 D29 1.36441 -0.00025 0.00000 -0.02757 -0.02772 1.33669 D30 0.02956 -0.00014 0.00000 -0.01075 -0.01080 0.01876 D31 -2.65149 0.00061 0.00000 -0.06740 -0.06765 -2.71914 D32 -2.29527 -0.00154 0.00000 0.06034 0.06056 -2.23472 D33 2.65306 -0.00143 0.00000 0.07716 0.07747 2.73053 D34 -0.02799 -0.00068 0.00000 0.02051 0.02063 -0.00736 D35 2.02096 0.00173 0.00000 0.00060 0.00001 2.02097 D36 -2.18593 0.00064 0.00000 0.00400 0.00316 -2.18278 D37 -0.25169 -0.00006 0.00000 0.00047 0.00072 -0.25097 Item Value Threshold Converged? Maximum Force 0.008914 0.000450 NO RMS Force 0.002064 0.000300 NO Maximum Displacement 0.153485 0.001800 NO RMS Displacement 0.033911 0.001200 NO Predicted change in Energy= 1.212957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072124 0.006989 0.091670 2 6 0 -0.029058 -0.180761 1.438035 3 6 0 1.094264 -0.207039 2.279240 4 6 0 2.364972 -0.030304 1.810073 5 6 0 2.214218 1.957477 0.876792 6 6 0 1.124640 2.014602 0.046394 7 1 0 -0.997656 -0.126430 1.900444 8 1 0 0.925046 -0.169566 3.339794 9 1 0 0.941177 -0.319005 -0.440012 10 1 0 -0.811556 0.134501 -0.504488 11 1 0 3.181347 0.045187 2.505073 12 1 0 2.645508 -0.347270 0.828768 13 1 0 3.198221 1.826407 0.467450 14 1 0 2.180146 2.416224 1.844947 15 1 0 1.248741 1.911310 -1.014903 16 1 0 0.229765 2.511138 0.359854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363154 0.000000 3 C 2.424055 1.403627 0.000000 4 C 2.865563 2.427433 1.366036 0.000000 5 C 3.001563 3.149498 2.811812 2.201138 0.000000 6 C 2.267233 2.843818 3.149955 2.971637 1.371132 7 H 2.105682 1.074689 2.127466 3.365216 3.963163 8 H 3.362880 2.127704 1.074623 2.105429 3.500379 9 H 1.069677 2.118378 2.725858 2.678325 2.921810 10 H 1.073571 2.117803 3.390861 3.933787 3.792951 11 H 3.936145 3.390623 2.114364 1.074798 2.691373 12 H 2.700207 2.748133 2.128354 1.068703 2.345245 13 H 3.636478 3.922511 3.441529 2.438096 1.073780 14 H 3.649952 3.433729 2.872153 2.453747 1.071884 15 H 2.497072 3.467916 3.919521 3.605042 2.124332 16 H 2.523398 2.911321 3.438007 3.622316 2.124104 6 7 8 9 10 6 C 0.000000 7 H 3.539161 0.000000 8 H 3.956882 2.402160 0.000000 9 H 2.390810 3.045306 3.782793 0.000000 10 H 2.754469 2.426193 4.229272 1.811601 0.000000 11 H 3.762146 4.226002 2.415321 3.718134 5.000870 12 H 2.916092 3.803933 3.049069 2.124935 3.736438 13 H 2.124252 4.844836 4.171522 3.243536 4.459318 14 H 2.123720 4.070208 3.239777 3.773269 4.435807 15 H 1.073509 4.206891 4.837170 2.323662 2.768104 16 H 1.070330 3.291922 4.068124 3.025823 2.734930 11 12 13 14 15 11 H 0.000000 12 H 1.803092 0.000000 13 H 2.706461 2.271765 0.000000 14 H 2.657063 2.980953 1.811591 0.000000 15 H 4.428048 3.232842 2.450521 3.049786 0.000000 16 H 4.403943 3.771763 3.048305 2.453262 1.813301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540029 -1.412298 0.491373 2 6 0 -1.331405 -0.625815 -0.291798 3 6 0 -1.237536 0.774664 -0.287552 4 6 0 -0.336275 1.446011 0.489026 5 6 0 1.568181 0.601719 -0.221767 6 6 0 1.508314 -0.768028 -0.236333 7 1 0 -1.917344 -1.084373 -1.067269 8 1 0 -1.755025 1.312288 -1.060844 9 1 0 -0.178947 -1.055528 1.432938 10 1 0 -0.559607 -2.479926 0.380280 11 1 0 -0.231425 2.510165 0.380513 12 1 0 -0.024103 1.063753 1.436947 13 1 0 2.077177 1.111043 0.574798 14 1 0 1.480130 1.155980 -1.134991 15 1 0 1.955018 -1.336369 0.557307 16 1 0 1.366626 -1.294553 -1.157367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3884243 3.6143833 2.3291925 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0178851451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.603030651 A.U. after 13 cycles Convg = 0.6346D-08 -V/T = 2.0017 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 0.000664108 -0.005504865 0.005058297 2 6 0.000076981 -0.001579710 -0.000626617 3 6 0.001354079 -0.001356949 -0.000834815 4 6 -0.004780005 -0.009633181 0.003630812 5 6 -0.003167041 0.009256655 -0.004328877 6 6 0.006850820 0.004314111 0.001939035 7 1 -0.000057219 0.000967344 -0.000251196 8 1 0.000182020 0.000681393 -0.000000861 9 1 -0.000088306 0.000164381 -0.001064182 10 1 0.000334852 0.001334748 -0.000496245 11 1 0.000071144 0.002184192 -0.000627738 12 1 -0.000642202 -0.001410908 -0.001062226 13 1 -0.000410986 0.000704885 -0.000393736 14 1 -0.000161455 0.000413953 -0.001394137 15 1 0.000074741 0.000256964 0.000182938 16 1 -0.000301529 -0.000793011 0.000269545 ------------------------------------------------------------------- Cartesian Forces: Max 0.009633181 RMS 0.002863396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007058922 RMS 0.001582061 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04933 0.00454 0.01184 0.01524 0.01812 Eigenvalues --- 0.01862 0.02246 0.02468 0.02575 0.02767 Eigenvalues --- 0.02987 0.03209 0.03793 0.04270 0.05090 Eigenvalues --- 0.05967 0.07592 0.08148 0.08731 0.10426 Eigenvalues --- 0.11279 0.11447 0.12463 0.13430 0.14919 Eigenvalues --- 0.15717 0.19232 0.25588 0.29977 0.31653 Eigenvalues --- 0.35342 0.35603 0.36047 0.36365 0.37140 Eigenvalues --- 0.37170 0.40127 0.40362 0.40998 0.55615 Eigenvalues --- 0.59491 0.61577 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D31 D1 1 0.48908 0.26663 0.26305 -0.23737 -0.23104 R16 D32 A32 D17 A17 1 0.21599 0.19474 0.19007 0.18856 -0.18386 RFO step: Lambda0=9.300418043D-04 Lambda=-1.15955346D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02515729 RMS(Int)= 0.00051559 Iteration 2 RMS(Cart)= 0.00057508 RMS(Int)= 0.00026278 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00026277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57599 -0.00211 0.00000 0.01365 0.01376 2.58975 R2 2.02140 0.00024 0.00000 0.00200 0.00191 2.02331 R3 2.02875 0.00016 0.00000 0.00126 0.00126 2.03002 R4 2.65247 -0.00200 0.00000 -0.02403 -0.02381 2.62866 R5 2.03087 -0.00001 0.00000 -0.00044 -0.00044 2.03043 R6 2.58143 -0.00244 0.00000 0.01131 0.01142 2.59286 R7 2.03074 -0.00001 0.00000 -0.00038 -0.00038 2.03036 R8 4.15955 0.00515 0.00000 -0.01896 -0.01919 4.14036 R9 2.03107 -0.00020 0.00000 -0.00035 -0.00035 2.03073 R10 2.01956 0.00089 0.00000 0.00481 0.00481 2.02437 R11 4.63691 0.00270 0.00000 0.05119 0.05109 4.68800 R12 2.59106 -0.00706 0.00000 0.01079 0.01057 2.60164 R13 4.43187 0.00232 0.00000 0.05283 0.05304 4.48491 R14 2.02915 -0.00031 0.00000 0.00052 0.00052 2.02967 R15 2.02557 -0.00194 0.00000 -0.00172 -0.00165 2.02392 R16 4.51798 0.00370 0.00000 0.01333 0.01331 4.53128 R17 2.02864 -0.00020 0.00000 0.00059 0.00059 2.02923 R18 2.02263 -0.00004 0.00000 -0.00001 -0.00001 2.02262 A1 2.10512 0.00167 0.00000 0.00210 0.00100 2.10612 A2 2.09870 -0.00034 0.00000 -0.00247 -0.00239 2.09631 A3 2.01410 -0.00075 0.00000 -0.01253 -0.01224 2.00186 A4 2.13542 -0.00193 0.00000 -0.02106 -0.02141 2.11401 A5 2.07706 0.00045 0.00000 -0.00037 -0.00049 2.07657 A6 2.05373 0.00137 0.00000 0.01472 0.01454 2.06827 A7 2.13672 -0.00142 0.00000 -0.02275 -0.02293 2.11380 A8 2.05419 0.00096 0.00000 0.01558 0.01564 2.06983 A9 2.07250 0.00047 0.00000 0.00375 0.00372 2.07622 A10 1.77088 0.00354 0.00000 0.01299 0.01286 1.78374 A11 2.08697 -0.00012 0.00000 0.00596 0.00615 2.09312 A12 2.11902 -0.00052 0.00000 -0.00887 -0.00897 2.11005 A13 1.62487 0.00305 0.00000 0.00410 0.00402 1.62889 A14 1.83668 -0.00277 0.00000 -0.03569 -0.03591 1.80077 A15 1.99896 0.00077 0.00000 -0.00314 -0.00327 1.99569 A16 1.54879 -0.00166 0.00000 -0.02274 -0.02259 1.52620 A17 1.90555 -0.00189 0.00000 0.03310 0.03306 1.93861 A18 1.92713 -0.00042 0.00000 -0.01990 -0.02031 1.90682 A19 1.55944 0.00060 0.00000 0.02146 0.02167 1.58111 A20 1.74638 -0.00083 0.00000 -0.02903 -0.02877 1.71761 A21 2.09720 -0.00046 0.00000 -0.00689 -0.00678 2.09042 A22 2.09894 -0.00019 0.00000 -0.00747 -0.00792 2.09102 A23 1.26999 0.00095 0.00000 0.03187 0.03180 1.30179 A24 2.03190 -0.00048 0.00000 0.03809 0.03803 2.06993 A25 2.01053 0.00090 0.00000 -0.00090 -0.00138 2.00915 A26 1.71482 -0.00165 0.00000 -0.00121 -0.00100 1.71383 A27 2.09771 0.00022 0.00000 -0.00776 -0.00788 2.08983 A28 2.10175 0.00009 0.00000 -0.00609 -0.00680 2.09494 A29 1.28056 0.00104 0.00000 0.02636 0.02625 1.30681 A30 2.03559 0.00036 0.00000 0.02529 0.02549 2.06108 A31 2.01620 -0.00009 0.00000 -0.00610 -0.00677 2.00943 A32 1.22787 0.00396 0.00000 -0.05338 -0.05337 1.17450 D1 0.52114 -0.00125 0.00000 0.06947 0.06916 0.59031 D2 -2.82209 -0.00172 0.00000 0.03183 0.03204 -2.79004 D3 -3.01808 0.00027 0.00000 0.02907 0.02858 -2.98950 D4 -0.07812 -0.00020 0.00000 -0.00857 -0.00855 -0.08667 D5 -1.70747 -0.00117 0.00000 -0.06354 -0.06399 -1.77145 D6 1.81347 -0.00268 0.00000 -0.02699 -0.02741 1.78606 D7 0.01417 -0.00066 0.00000 -0.00818 -0.00789 0.00628 D8 2.94056 -0.00054 0.00000 -0.02585 -0.02557 2.91500 D9 -2.92834 -0.00010 0.00000 0.03057 0.03068 -2.89766 D10 -0.00195 0.00001 0.00000 0.01291 0.01300 0.01106 D11 1.02080 0.00091 0.00000 0.00895 0.00942 1.03022 D12 3.02875 -0.00006 0.00000 -0.02336 -0.02322 3.00553 D13 -0.55009 0.00049 0.00000 -0.04008 -0.03979 -0.58989 D14 1.45258 0.00013 0.00000 0.00015 0.00021 1.45278 D15 -1.90344 0.00074 0.00000 0.02545 0.02578 -1.87766 D16 0.10451 -0.00023 0.00000 -0.00686 -0.00686 0.09765 D17 2.80885 0.00032 0.00000 -0.02358 -0.02344 2.78542 D18 -1.47166 -0.00004 0.00000 0.01665 0.01656 -1.45510 D19 -0.86590 -0.00046 0.00000 -0.02756 -0.02743 -0.89333 D20 -2.99755 -0.00012 0.00000 -0.02495 -0.02471 -3.02225 D21 -3.05196 -0.00080 0.00000 -0.02474 -0.02459 -3.07655 D22 1.09958 -0.00046 0.00000 -0.02212 -0.02186 1.07772 D23 -0.43779 0.00015 0.00000 0.00790 0.00772 -0.43006 D24 -1.75572 -0.00012 0.00000 -0.02193 -0.02195 -1.77767 D25 1.78957 -0.00073 0.00000 0.03644 0.03626 1.82583 D26 0.01335 -0.00024 0.00000 -0.00238 -0.00254 0.01081 D27 -1.30458 -0.00051 0.00000 -0.03220 -0.03221 -1.33679 D28 2.24071 -0.00111 0.00000 0.02617 0.02600 2.26671 D29 1.33669 0.00039 0.00000 0.01815 0.01806 1.35475 D30 0.01876 0.00012 0.00000 -0.01167 -0.01161 0.00714 D31 -2.71914 -0.00049 0.00000 0.04670 0.04660 -2.67254 D32 -2.23472 0.00128 0.00000 -0.02277 -0.02283 -2.25754 D33 2.73053 0.00101 0.00000 -0.05260 -0.05250 2.67804 D34 -0.00736 0.00041 0.00000 0.00577 0.00571 -0.00165 D35 2.02097 -0.00110 0.00000 0.00135 0.00082 2.02178 D36 -2.18278 -0.00043 0.00000 -0.00645 -0.00693 -2.18970 D37 -0.25097 -0.00015 0.00000 -0.00545 -0.00565 -0.25662 Item Value Threshold Converged? Maximum Force 0.007059 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.088812 0.001800 NO RMS Displacement 0.025325 0.001200 NO Predicted change in Energy=-1.248392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105752 0.019598 0.104898 2 6 0 -0.027242 -0.189430 1.452753 3 6 0 1.084204 -0.220789 2.288612 4 6 0 2.349976 -0.036183 1.792280 5 6 0 2.206318 1.953325 0.885848 6 6 0 1.113399 1.993331 0.049604 7 1 0 -1.001735 -0.109685 1.898242 8 1 0 0.930128 -0.174660 3.350928 9 1 0 0.959272 -0.352251 -0.423878 10 1 0 -0.764558 0.180224 -0.503994 11 1 0 3.181230 0.061167 2.466326 12 1 0 2.613254 -0.383729 0.813773 13 1 0 3.191494 1.847772 0.471258 14 1 0 2.164263 2.437171 1.840410 15 1 0 1.251849 1.912118 -1.012154 16 1 0 0.224296 2.505480 0.354224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370435 0.000000 3 C 2.404944 1.391026 0.000000 4 C 2.808364 2.406227 1.372080 0.000000 5 C 2.959994 3.146676 2.820223 2.190982 0.000000 6 C 2.216761 2.834490 3.149021 2.947027 1.376728 7 H 2.111710 1.074456 2.125058 3.354191 3.946208 8 H 3.354705 2.125993 1.074423 2.112943 3.497657 9 H 1.070688 2.126373 2.718545 2.635396 2.930220 10 H 1.074239 2.123473 3.373037 3.875568 3.728493 11 H 3.877710 3.374081 2.123346 1.074616 2.651156 12 H 2.636806 2.723650 2.130656 1.071251 2.373313 13 H 3.605308 3.933673 3.467332 2.450008 1.074057 14 H 3.618581 3.442674 2.903819 2.480784 1.071010 15 H 2.478503 3.482577 3.933503 3.587005 2.124881 16 H 2.501164 2.921057 3.451643 3.612004 2.125067 6 7 8 9 10 6 C 0.000000 7 H 3.509121 0.000000 8 H 3.953798 2.417978 0.000000 9 H 2.397852 3.049037 3.779094 0.000000 10 H 2.668436 2.431262 4.225912 1.805973 0.000000 11 H 3.721523 4.224820 2.430143 3.668963 4.940265 12 H 2.912719 3.784088 3.051849 2.066017 3.669355 13 H 2.125432 4.842633 4.182883 3.259476 4.402520 14 H 2.123275 4.063664 3.259819 3.789443 4.378131 15 H 1.073821 4.199611 4.847126 2.357762 2.706212 16 H 1.070324 3.275093 4.081861 3.051600 2.668555 11 12 13 14 15 11 H 0.000000 12 H 1.803181 0.000000 13 H 2.678126 2.330509 0.000000 14 H 2.659208 3.035301 1.810296 0.000000 15 H 4.387294 3.233936 2.442718 3.040608 0.000000 16 H 4.379395 3.777014 3.041470 2.444767 1.809677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457204 -1.400125 0.493629 2 6 0 -1.311830 -0.672298 -0.292484 3 6 0 -1.282923 0.718426 -0.289754 4 6 0 -0.392752 1.407499 0.494705 5 6 0 1.536180 0.664374 -0.231508 6 6 0 1.521707 -0.712277 -0.230806 7 1 0 -1.853324 -1.172357 -1.074265 8 1 0 -1.811202 1.245227 -1.062920 9 1 0 -0.153973 -1.035614 1.453607 10 1 0 -0.394823 -2.466315 0.378141 11 1 0 -0.299627 2.473017 0.390788 12 1 0 -0.096118 1.029592 1.452188 13 1 0 2.047162 1.192755 0.551632 14 1 0 1.446927 1.197239 -1.156252 15 1 0 2.015933 -1.249759 0.556561 16 1 0 1.419982 -1.247376 -1.152172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4725256 3.6189808 2.3607962 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7322381161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.603140446 A.U. after 13 cycles Convg = 0.2995D-08 -V/T = 2.0018 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 -0.000432097 0.002799262 -0.001702317 2 6 -0.001102923 0.000919673 -0.000143667 3 6 0.001378598 -0.000224284 0.000561228 4 6 0.001535451 0.000878631 0.000361690 5 6 0.001027919 -0.001165447 0.001340907 6 6 -0.000984531 -0.002891584 -0.001012411 7 1 0.000027972 -0.000277620 0.000064324 8 1 -0.000089091 0.000090693 -0.000106524 9 1 -0.000006422 0.000303135 -0.000320534 10 1 -0.000192723 -0.000761314 0.000099725 11 1 -0.000248839 -0.000123745 0.000197819 12 1 -0.000390710 -0.000374056 0.000464728 13 1 -0.000248957 0.000740959 -0.000179184 14 1 0.000154303 0.000013591 0.000018271 15 1 0.000066568 0.000222572 0.000010124 16 1 -0.000494517 -0.000150468 0.000345820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891584 RMS 0.000863159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002113247 RMS 0.000643734 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05339 0.00455 0.01214 0.01340 0.01830 Eigenvalues --- 0.02019 0.02116 0.02507 0.02553 0.02803 Eigenvalues --- 0.02974 0.03169 0.03775 0.04223 0.05098 Eigenvalues --- 0.05953 0.07551 0.08135 0.08719 0.10392 Eigenvalues --- 0.11152 0.11414 0.12390 0.13367 0.14817 Eigenvalues --- 0.15607 0.19153 0.25531 0.29826 0.31725 Eigenvalues --- 0.35336 0.35452 0.36044 0.36353 0.37136 Eigenvalues --- 0.37164 0.40126 0.40362 0.41002 0.55631 Eigenvalues --- 0.59436 0.61495 Eigenvectors required to have negative eigenvalues: R8 D33 D13 D1 D31 1 0.44141 0.27566 0.26963 -0.26495 -0.25064 A32 D5 D17 D32 A17 1 0.22704 0.19171 0.19051 0.19031 -0.18736 RFO step: Lambda0=4.812900581D-05 Lambda=-2.20753019D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01388333 RMS(Int)= 0.00011858 Iteration 2 RMS(Cart)= 0.00013810 RMS(Int)= 0.00003497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58975 0.00114 0.00000 -0.00025 -0.00022 2.58953 R2 2.02331 0.00047 0.00000 0.00473 0.00477 2.02808 R3 2.03002 -0.00001 0.00000 0.00040 0.00040 2.03041 R4 2.62866 0.00211 0.00000 0.01216 0.01217 2.64082 R5 2.03043 -0.00002 0.00000 0.00014 0.00014 2.03057 R6 2.59286 -0.00004 0.00000 -0.00466 -0.00469 2.58817 R7 2.03036 -0.00009 0.00000 0.00006 0.00006 2.03043 R8 4.14036 -0.00068 0.00000 0.03614 0.03616 4.17652 R9 2.03073 -0.00008 0.00000 -0.00051 -0.00051 2.03022 R10 2.02437 -0.00025 0.00000 -0.00060 -0.00063 2.02374 R11 4.68800 -0.00048 0.00000 0.02714 0.02716 4.71516 R12 2.60164 0.00198 0.00000 -0.00258 -0.00258 2.59905 R13 4.48491 0.00020 0.00000 0.03062 0.03061 4.51552 R14 2.02967 -0.00023 0.00000 -0.00031 -0.00031 2.02936 R15 2.02392 0.00021 0.00000 -0.00008 -0.00010 2.02382 R16 4.53128 -0.00197 0.00000 -0.01130 -0.01133 4.51995 R17 2.02923 -0.00002 0.00000 -0.00009 -0.00009 2.02913 R18 2.02262 0.00044 0.00000 0.00056 0.00056 2.02318 A1 2.10612 -0.00044 0.00000 0.00605 0.00613 2.11225 A2 2.09631 0.00013 0.00000 -0.00608 -0.00613 2.09018 A3 2.00186 0.00005 0.00000 -0.00414 -0.00420 1.99766 A4 2.11401 0.00088 0.00000 0.01331 0.01331 2.12732 A5 2.07657 -0.00029 0.00000 -0.00289 -0.00292 2.07365 A6 2.06827 -0.00056 0.00000 -0.00830 -0.00832 2.05995 A7 2.11380 0.00061 0.00000 0.00976 0.00972 2.12352 A8 2.06983 -0.00048 0.00000 -0.00902 -0.00900 2.06082 A9 2.07622 -0.00021 0.00000 -0.00129 -0.00127 2.07495 A10 1.78374 -0.00164 0.00000 -0.01125 -0.01123 1.77251 A11 2.09312 0.00019 0.00000 0.00205 0.00206 2.09518 A12 2.11005 -0.00011 0.00000 -0.00203 -0.00209 2.10796 A13 1.62889 -0.00136 0.00000 -0.00969 -0.00967 1.61922 A14 1.80077 0.00085 0.00000 0.00350 0.00349 1.80427 A15 1.99569 0.00010 0.00000 0.00391 0.00390 1.99959 A16 1.52620 0.00055 0.00000 0.00495 0.00494 1.53114 A17 1.93861 0.00055 0.00000 -0.00302 -0.00304 1.93557 A18 1.90682 -0.00013 0.00000 -0.00188 -0.00188 1.90494 A19 1.58111 0.00047 0.00000 0.00050 0.00049 1.58160 A20 1.71761 -0.00012 0.00000 -0.00122 -0.00121 1.71640 A21 2.09042 -0.00025 0.00000 0.00039 0.00041 2.09082 A22 2.09102 0.00039 0.00000 0.00073 0.00072 2.09174 A23 1.30179 0.00047 0.00000 0.00364 0.00361 1.30540 A24 2.06993 -0.00008 0.00000 -0.00610 -0.00609 2.06384 A25 2.00915 -0.00032 0.00000 0.00094 0.00093 2.01008 A26 1.71383 0.00155 0.00000 0.02318 0.02320 1.73702 A27 2.08983 0.00007 0.00000 -0.00355 -0.00360 2.08622 A28 2.09494 -0.00036 0.00000 -0.00095 -0.00092 2.09402 A29 1.30681 -0.00069 0.00000 0.00011 0.00024 1.30704 A30 2.06108 -0.00071 0.00000 -0.01615 -0.01622 2.04486 A31 2.00943 0.00018 0.00000 0.00007 0.00003 2.00946 A32 1.17450 -0.00180 0.00000 0.00869 0.00859 1.18308 D1 0.59031 0.00058 0.00000 -0.00216 -0.00218 0.58812 D2 -2.79004 0.00061 0.00000 0.00688 0.00687 -2.78317 D3 -2.98950 -0.00008 0.00000 -0.01418 -0.01416 -3.00366 D4 -0.08667 -0.00005 0.00000 -0.00513 -0.00511 -0.09177 D5 -1.77145 0.00077 0.00000 0.01250 0.01255 -1.75890 D6 1.78606 0.00137 0.00000 0.02454 0.02457 1.81063 D7 0.00628 0.00024 0.00000 -0.00496 -0.00499 0.00129 D8 2.91500 -0.00013 0.00000 -0.00792 -0.00794 2.90706 D9 -2.89766 0.00018 0.00000 -0.01466 -0.01466 -2.91232 D10 0.01106 -0.00019 0.00000 -0.01762 -0.01761 -0.00656 D11 1.03022 -0.00059 0.00000 -0.00404 -0.00405 1.02617 D12 3.00553 -0.00062 0.00000 -0.00677 -0.00676 2.99877 D13 -0.58989 -0.00014 0.00000 0.00422 0.00420 -0.58568 D14 1.45278 -0.00047 0.00000 -0.00702 -0.00698 1.44580 D15 -1.87766 -0.00019 0.00000 -0.00007 -0.00008 -1.87775 D16 0.09765 -0.00021 0.00000 -0.00280 -0.00279 0.09486 D17 2.78542 0.00026 0.00000 0.00819 0.00817 2.79358 D18 -1.45510 -0.00007 0.00000 -0.00305 -0.00302 -1.45812 D19 -0.89333 0.00001 0.00000 -0.00002 0.00003 -0.89331 D20 -3.02225 0.00011 0.00000 -0.00021 -0.00018 -3.02244 D21 -3.07655 0.00015 0.00000 0.00113 0.00115 -3.07539 D22 1.07772 0.00026 0.00000 0.00094 0.00094 1.07866 D23 -0.43006 -0.00025 0.00000 0.00339 0.00340 -0.42666 D24 -1.77767 -0.00031 0.00000 -0.00949 -0.00946 -1.78713 D25 1.82583 -0.00009 0.00000 0.00133 0.00135 1.82718 D26 0.01081 -0.00034 0.00000 -0.00057 -0.00053 0.01028 D27 -1.33679 -0.00039 0.00000 -0.01345 -0.01340 -1.35019 D28 2.26671 -0.00018 0.00000 -0.00263 -0.00259 2.26412 D29 1.35475 0.00013 0.00000 0.00296 0.00296 1.35771 D30 0.00714 0.00008 0.00000 -0.00992 -0.00990 -0.00276 D31 -2.67254 0.00029 0.00000 0.00090 0.00091 -2.67163 D32 -2.25754 -0.00039 0.00000 0.00814 0.00815 -2.24939 D33 2.67804 -0.00044 0.00000 -0.00474 -0.00472 2.67332 D34 -0.00165 -0.00023 0.00000 0.00608 0.00610 0.00445 D35 2.02178 0.00027 0.00000 -0.01776 -0.01783 2.00395 D36 -2.18970 -0.00002 0.00000 -0.02676 -0.02673 -2.21643 D37 -0.25662 -0.00008 0.00000 -0.02523 -0.02512 -0.28174 Item Value Threshold Converged? Maximum Force 0.002113 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.055862 0.001800 NO RMS Displacement 0.013835 0.001200 NO Predicted change in Energy=-8.724476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089320 0.023973 0.098789 2 6 0 -0.025122 -0.187360 1.447870 3 6 0 1.091817 -0.221960 2.287010 4 6 0 2.360656 -0.044511 1.802904 5 6 0 2.208220 1.960446 0.885553 6 6 0 1.119715 1.990493 0.045393 7 1 0 -0.996202 -0.117127 1.902495 8 1 0 0.929126 -0.170578 3.347833 9 1 0 0.936537 -0.342618 -0.448591 10 1 0 -0.794119 0.170941 -0.494824 11 1 0 3.186648 0.055291 2.482607 12 1 0 2.627722 -0.391184 0.825478 13 1 0 3.195905 1.860895 0.475904 14 1 0 2.157720 2.442092 1.840759 15 1 0 1.267804 1.916506 -1.015541 16 1 0 0.226155 2.498160 0.345491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370320 0.000000 3 C 2.419461 1.397464 0.000000 4 C 2.840363 2.416276 1.369599 0.000000 5 C 2.976351 3.149140 2.823709 2.210118 0.000000 6 C 2.220758 2.832072 3.149694 2.961421 1.375360 7 H 2.109886 1.074529 2.125715 3.359120 3.952063 8 H 3.361460 2.126201 1.074455 2.109971 3.498595 9 H 1.073215 2.132007 2.742660 2.680710 2.949783 10 H 1.074449 2.119857 3.383745 3.908782 3.757900 11 H 3.908581 3.383049 2.122132 1.074346 2.671613 12 H 2.672811 2.732489 2.126904 1.070919 2.389509 13 H 3.628687 3.938919 3.470674 2.467619 1.073892 14 H 3.627677 3.439939 2.903870 2.495157 1.070958 15 H 2.492436 3.488022 3.938381 3.603268 2.121431 16 H 2.490218 2.913828 3.452233 3.625647 2.123531 6 7 8 9 10 6 C 0.000000 7 H 3.516815 0.000000 8 H 3.951286 2.408059 0.000000 9 H 2.391857 3.051873 3.800327 0.000000 10 H 2.695434 2.423006 4.225189 1.805838 0.000000 11 H 3.735937 4.226404 2.428176 3.716618 4.972422 12 H 2.924894 3.790501 3.048963 2.117951 3.710550 13 H 2.124312 4.849896 4.184872 3.288602 4.440558 14 H 2.122436 4.062097 3.256803 3.806181 4.396184 15 H 1.073771 4.216197 4.848676 2.352618 2.751304 16 H 1.070623 3.279960 4.078037 3.034011 2.676385 11 12 13 14 15 11 H 0.000000 12 H 1.804941 0.000000 13 H 2.699472 2.348807 0.000000 14 H 2.677215 3.046170 1.810648 0.000000 15 H 4.402626 3.250255 2.438251 3.037538 0.000000 16 H 4.393106 3.787640 3.040152 2.443340 1.809906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460503 -1.417041 0.486015 2 6 0 -1.308443 -0.672954 -0.291872 3 6 0 -1.279920 0.724210 -0.286897 4 6 0 -0.399940 1.422657 0.496434 5 6 0 1.542640 0.663124 -0.234397 6 6 0 1.522516 -0.712039 -0.222769 7 1 0 -1.860066 -1.163917 -1.072437 8 1 0 -1.805512 1.243518 -1.066977 9 1 0 -0.147505 -1.069257 1.451866 10 1 0 -0.422359 -2.483799 0.363484 11 1 0 -0.308440 2.487271 0.384881 12 1 0 -0.102973 1.048224 1.454807 13 1 0 2.056786 1.195874 0.543470 14 1 0 1.449452 1.189731 -1.162272 15 1 0 2.024541 -1.242072 0.564646 16 1 0 1.417968 -1.253310 -1.140554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4231679 3.6152884 2.3423346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2078711492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.603136591 A.U. after 11 cycles Convg = 0.7299D-08 -V/T = 2.0019 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 0.001830172 -0.002190557 0.000511598 2 6 0.001464151 -0.000250705 0.000246146 3 6 -0.001229252 0.000454264 -0.001254668 4 6 -0.000682018 -0.001012254 -0.000199235 5 6 -0.000424013 0.000565487 -0.000681895 6 6 0.000899056 0.001648427 -0.000305858 7 1 -0.000020861 0.000365138 -0.000042689 8 1 0.000005786 -0.000019928 0.000051001 9 1 -0.000807278 0.000987996 0.001400930 10 1 0.000195367 0.000773414 -0.000025123 11 1 -0.000176668 0.000112411 0.000134779 12 1 -0.000219229 0.000417505 -0.000265573 13 1 -0.000154981 0.000016244 -0.000029700 14 1 0.000102151 -0.000733505 0.000347712 15 1 -0.000524801 -0.000843070 -0.000073423 16 1 -0.000257584 -0.000290865 0.000185998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190557 RMS 0.000745464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002531506 RMS 0.000507683 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05805 0.00263 0.00914 0.01304 0.01860 Eigenvalues --- 0.02048 0.02311 0.02513 0.02591 0.02796 Eigenvalues --- 0.02987 0.03622 0.03975 0.04214 0.05099 Eigenvalues --- 0.05957 0.07551 0.08160 0.08722 0.10550 Eigenvalues --- 0.11202 0.11666 0.12605 0.13514 0.14825 Eigenvalues --- 0.15666 0.19176 0.25613 0.29917 0.32525 Eigenvalues --- 0.35340 0.35564 0.36044 0.36360 0.37138 Eigenvalues --- 0.37171 0.40125 0.40362 0.41006 0.55695 Eigenvalues --- 0.59820 0.61557 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D1 D31 1 0.49416 0.26929 0.26237 -0.24013 -0.23487 A32 D32 D17 A17 R16 1 0.20306 0.20109 0.19593 -0.18287 0.17621 RFO step: Lambda0=9.503895460D-06 Lambda=-1.29370526D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00921449 RMS(Int)= 0.00005358 Iteration 2 RMS(Cart)= 0.00006622 RMS(Int)= 0.00001754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58953 -0.00125 0.00000 0.00055 0.00055 2.59008 R2 2.02808 -0.00180 0.00000 -0.00506 -0.00507 2.02301 R3 2.03041 -0.00004 0.00000 -0.00016 -0.00016 2.03025 R4 2.64082 -0.00253 0.00000 -0.00866 -0.00865 2.63217 R5 2.03057 0.00002 0.00000 -0.00010 -0.00010 2.03047 R6 2.58817 -0.00071 0.00000 0.00223 0.00224 2.59041 R7 2.03043 0.00005 0.00000 0.00008 0.00008 2.03050 R8 4.17652 0.00041 0.00000 -0.00039 -0.00041 4.17611 R9 2.03022 -0.00004 0.00000 0.00002 0.00002 2.03024 R10 2.02374 0.00006 0.00000 0.00000 0.00000 2.02374 R11 4.71516 -0.00009 0.00000 -0.00344 -0.00344 4.71173 R12 2.59905 -0.00082 0.00000 0.00219 0.00218 2.60124 R13 4.51552 0.00004 0.00000 -0.00263 -0.00264 4.51288 R14 2.02936 -0.00013 0.00000 -0.00014 -0.00014 2.02922 R15 2.02382 -0.00005 0.00000 0.00021 0.00021 2.02403 R16 4.51995 -0.00024 0.00000 -0.00208 -0.00207 4.51789 R17 2.02913 0.00006 0.00000 0.00019 0.00019 2.02932 R18 2.02318 0.00013 0.00000 0.00038 0.00038 2.02356 A1 2.11225 0.00054 0.00000 -0.00454 -0.00457 2.10768 A2 2.09018 -0.00027 0.00000 0.00225 0.00226 2.09244 A3 1.99766 -0.00009 0.00000 0.00186 0.00188 1.99954 A4 2.12732 -0.00051 0.00000 -0.00877 -0.00881 2.11851 A5 2.07365 0.00020 0.00000 0.00190 0.00190 2.07555 A6 2.05995 0.00032 0.00000 0.00518 0.00518 2.06513 A7 2.12352 -0.00065 0.00000 -0.00413 -0.00415 2.11936 A8 2.06082 0.00044 0.00000 0.00409 0.00409 2.06492 A9 2.07495 0.00022 0.00000 -0.00005 -0.00004 2.07491 A10 1.77251 0.00012 0.00000 -0.00057 -0.00057 1.77194 A11 2.09518 -0.00017 0.00000 -0.00231 -0.00230 2.09288 A12 2.10796 0.00006 0.00000 0.00199 0.00199 2.10995 A13 1.61922 0.00010 0.00000 -0.00204 -0.00204 1.61719 A14 1.80427 -0.00015 0.00000 0.00113 0.00113 1.80540 A15 1.99959 0.00021 0.00000 0.00079 0.00078 2.00037 A16 1.53114 -0.00020 0.00000 0.00115 0.00115 1.53229 A17 1.93557 -0.00018 0.00000 -0.00063 -0.00063 1.93493 A18 1.90494 -0.00019 0.00000 -0.00157 -0.00160 1.90333 A19 1.58160 0.00007 0.00000 0.00167 0.00168 1.58328 A20 1.71640 -0.00025 0.00000 -0.00248 -0.00250 1.71390 A21 2.09082 -0.00012 0.00000 -0.00115 -0.00113 2.08969 A22 2.09174 0.00031 0.00000 0.00175 0.00176 2.09349 A23 1.30540 0.00008 0.00000 0.00195 0.00195 1.30736 A24 2.06384 -0.00024 0.00000 -0.00135 -0.00134 2.06250 A25 2.01008 -0.00004 0.00000 0.00017 0.00016 2.01024 A26 1.73702 -0.00116 0.00000 -0.00975 -0.00974 1.72728 A27 2.08622 0.00014 0.00000 0.00231 0.00233 2.08855 A28 2.09402 0.00040 0.00000 -0.00039 -0.00040 2.09362 A29 1.30704 0.00018 0.00000 0.00320 0.00323 1.31027 A30 2.04486 0.00037 0.00000 0.00819 0.00818 2.05304 A31 2.00946 -0.00023 0.00000 -0.00197 -0.00199 2.00747 A32 1.18308 -0.00031 0.00000 -0.01315 -0.01323 1.16986 D1 0.58812 -0.00040 0.00000 0.00948 0.00944 0.59757 D2 -2.78317 -0.00029 0.00000 0.00162 0.00158 -2.78159 D3 -3.00366 0.00005 0.00000 0.00887 0.00885 -2.99481 D4 -0.09177 0.00016 0.00000 0.00100 0.00099 -0.09078 D5 -1.75890 -0.00098 0.00000 -0.01748 -0.01747 -1.77636 D6 1.81063 -0.00135 0.00000 -0.01709 -0.01711 1.79352 D7 0.00129 0.00033 0.00000 0.00020 0.00017 0.00146 D8 2.90706 0.00041 0.00000 -0.00025 -0.00028 2.90678 D9 -2.91232 0.00024 0.00000 0.00841 0.00838 -2.90394 D10 -0.00656 0.00032 0.00000 0.00795 0.00793 0.00138 D11 1.02617 0.00031 0.00000 0.00033 0.00032 1.02649 D12 2.99877 0.00013 0.00000 0.00024 0.00025 2.99902 D13 -0.58568 0.00044 0.00000 0.00166 0.00166 -0.58403 D14 1.44580 0.00031 0.00000 0.00018 0.00018 1.44597 D15 -1.87775 0.00020 0.00000 0.00025 0.00024 -1.87751 D16 0.09486 0.00003 0.00000 0.00017 0.00016 0.09502 D17 2.79358 0.00033 0.00000 0.00158 0.00157 2.79515 D18 -1.45812 0.00020 0.00000 0.00010 0.00009 -1.45803 D19 -0.89331 -0.00021 0.00000 -0.00413 -0.00411 -0.89741 D20 -3.02244 -0.00007 0.00000 -0.00323 -0.00321 -3.02565 D21 -3.07539 -0.00001 0.00000 -0.00179 -0.00178 -3.07717 D22 1.07866 0.00013 0.00000 -0.00089 -0.00088 1.07778 D23 -0.42666 0.00000 0.00000 0.00195 0.00194 -0.42472 D24 -1.78713 0.00042 0.00000 0.00344 0.00345 -1.78368 D25 1.82718 -0.00026 0.00000 0.00409 0.00409 1.83127 D26 0.01028 -0.00004 0.00000 0.00160 0.00160 0.01188 D27 -1.35019 0.00037 0.00000 0.00309 0.00310 -1.34709 D28 2.26412 -0.00030 0.00000 0.00374 0.00374 2.26787 D29 1.35771 -0.00009 0.00000 0.00245 0.00244 1.36016 D30 -0.00276 0.00033 0.00000 0.00395 0.00395 0.00119 D31 -2.67163 -0.00035 0.00000 0.00459 0.00459 -2.66704 D32 -2.24939 0.00028 0.00000 0.00437 0.00438 -2.24502 D33 2.67332 0.00069 0.00000 0.00587 0.00588 2.67920 D34 0.00445 0.00002 0.00000 0.00652 0.00652 0.01097 D35 2.00395 0.00019 0.00000 0.00815 0.00810 2.01205 D36 -2.21643 0.00060 0.00000 0.01279 0.01276 -2.20367 D37 -0.28174 0.00039 0.00000 0.01123 0.01124 -0.27050 Item Value Threshold Converged? Maximum Force 0.002532 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.040933 0.001800 NO RMS Displacement 0.009253 0.001200 NO Predicted change in Energy=-6.006587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103223 0.027700 0.103543 2 6 0 -0.023836 -0.185652 1.451473 3 6 0 1.089272 -0.223429 2.287949 4 6 0 2.357525 -0.047212 1.798529 5 6 0 2.203301 1.958927 0.884589 6 6 0 1.112972 1.987541 0.044853 7 1 0 -0.996645 -0.106104 1.900718 8 1 0 0.930923 -0.172818 3.349507 9 1 0 0.949368 -0.349239 -0.433106 10 1 0 -0.772459 0.187117 -0.498141 11 1 0 3.184855 0.050350 2.476944 12 1 0 2.621774 -0.391333 0.819440 13 1 0 3.190247 1.861944 0.472746 14 1 0 2.153876 2.437423 1.841558 15 1 0 1.257426 1.911511 -1.016539 16 1 0 0.220078 2.496734 0.345067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370612 0.000000 3 C 2.409769 1.392886 0.000000 4 C 2.821430 2.410497 1.370785 0.000000 5 C 2.958040 3.143361 2.823678 2.209902 0.000000 6 C 2.205451 2.827309 3.149671 2.960492 1.376515 7 H 2.111267 1.074479 2.124797 3.356243 3.941640 8 H 3.355827 2.124679 1.074495 2.111043 3.498443 9 H 1.070532 2.127328 2.727553 2.655997 2.938758 10 H 1.074363 2.121411 3.375928 3.889267 3.729128 11 H 3.889730 3.376831 2.121824 1.074355 2.672397 12 H 2.651640 2.727824 2.129148 1.070916 2.388114 13 H 3.609775 3.934575 3.472439 2.469008 1.073816 14 H 3.610075 3.431490 2.900479 2.493339 1.071070 15 H 2.476996 3.482930 3.937751 3.601586 2.123962 16 H 2.483570 2.911842 3.453922 3.626692 2.124499 6 7 8 9 10 6 C 0.000000 7 H 3.504007 0.000000 8 H 3.952344 2.412251 0.000000 9 H 2.390764 3.048412 3.786770 0.000000 10 H 2.662934 2.427089 4.223204 1.804604 0.000000 11 H 3.736372 4.223914 2.427216 3.691269 4.952794 12 H 2.921560 3.787278 3.050896 2.089877 3.686657 13 H 2.124603 4.841733 4.185756 3.275887 4.410295 14 H 2.124623 4.049545 3.253135 3.793471 4.370526 15 H 1.073872 4.202617 4.849060 2.355054 2.713430 16 H 1.070824 3.267297 4.081479 3.039240 2.651501 11 12 13 14 15 11 H 0.000000 12 H 1.805399 0.000000 13 H 2.701613 2.349600 0.000000 14 H 2.676705 3.043931 1.810769 0.000000 15 H 4.402650 3.245821 2.440537 3.041204 0.000000 16 H 4.395406 3.786041 3.039928 2.445931 1.809018 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414358 1.414263 0.490691 2 6 0 1.288791 0.706539 -0.292297 3 6 0 1.301675 -0.686282 -0.288646 4 6 0 0.439654 -1.407047 0.496507 5 6 0 -1.521499 -0.700571 -0.237276 6 6 0 -1.537494 0.675774 -0.222697 7 1 0 1.817655 1.219183 -1.074604 8 1 0 1.841113 -1.192944 -1.067646 9 1 0 0.124471 1.049958 1.454685 10 1 0 0.330028 2.478667 0.371572 11 1 0 0.378377 -2.473872 0.385285 12 1 0 0.130260 -1.039910 1.453768 13 1 0 -2.023817 -1.247219 0.538568 14 1 0 -1.410415 -1.224217 -1.164985 15 1 0 -2.051601 1.193011 0.565567 16 1 0 -1.448989 1.221281 -1.139897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4515610 3.6215506 2.3552214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5653123866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.603192603 A.U. after 14 cycles Convg = 0.4148D-08 -V/T = 2.0018 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 -0.000472526 0.000730928 -0.000838748 2 6 -0.000364265 0.000346749 0.000178817 3 6 0.000250027 0.000164485 0.000227364 4 6 0.000341366 0.001093050 -0.000102487 5 6 0.000693521 -0.001102722 0.000563203 6 6 -0.000725462 -0.000685178 -0.000202199 7 1 0.000024380 0.000022393 0.000026817 8 1 0.000020348 -0.000168375 -0.000005204 9 1 0.000508160 0.000331522 -0.000118113 10 1 -0.000048166 -0.000258541 -0.000008924 11 1 -0.000009527 -0.000058838 0.000001501 12 1 -0.000143897 -0.000039232 0.000089555 13 1 -0.000035174 0.000209287 0.000017498 14 1 0.000055775 -0.000214656 -0.000076203 15 1 0.000027763 -0.000211410 0.000001865 16 1 -0.000122323 -0.000159461 0.000245260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102722 RMS 0.000382479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000840087 RMS 0.000244352 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06164 0.00463 0.01195 0.01291 0.01884 Eigenvalues --- 0.02179 0.02329 0.02546 0.02628 0.02775 Eigenvalues --- 0.03028 0.03525 0.03983 0.04253 0.05097 Eigenvalues --- 0.05976 0.07505 0.08172 0.08756 0.10615 Eigenvalues --- 0.11179 0.11591 0.12609 0.13527 0.14822 Eigenvalues --- 0.15616 0.19146 0.25315 0.29935 0.33719 Eigenvalues --- 0.35248 0.35775 0.36044 0.36316 0.37136 Eigenvalues --- 0.37175 0.40121 0.40361 0.41011 0.55780 Eigenvalues --- 0.60190 0.61520 Eigenvectors required to have negative eigenvalues: R8 D1 A32 D31 D13 1 0.40748 -0.29453 0.28004 -0.25655 0.24057 D5 D33 D2 R16 D17 1 0.23723 0.22857 -0.18721 0.18593 0.17816 RFO step: Lambda0=1.035180287D-05 Lambda=-2.41563372D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393649 RMS(Int)= 0.00001068 Iteration 2 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59008 0.00053 0.00000 -0.00069 -0.00069 2.58939 R2 2.02301 0.00037 0.00000 0.00121 0.00121 2.02422 R3 2.03025 0.00001 0.00000 -0.00013 -0.00013 2.03012 R4 2.63217 0.00062 0.00000 0.00355 0.00356 2.63573 R5 2.03047 -0.00001 0.00000 -0.00001 -0.00001 2.03047 R6 2.59041 0.00012 0.00000 -0.00127 -0.00126 2.58914 R7 2.03050 -0.00002 0.00000 -0.00006 -0.00006 2.03044 R8 4.17611 -0.00064 0.00000 -0.00097 -0.00098 4.17513 R9 2.03024 -0.00001 0.00000 -0.00006 -0.00006 2.03018 R10 2.02374 0.00001 0.00000 -0.00041 -0.00041 2.02333 R11 4.71173 -0.00047 0.00000 -0.01003 -0.01003 4.70170 R12 2.60124 0.00075 0.00000 -0.00123 -0.00124 2.60000 R13 4.51288 -0.00015 0.00000 -0.00730 -0.00730 4.50558 R14 2.02922 -0.00006 0.00000 0.00003 0.00003 2.02925 R15 2.02403 0.00000 0.00000 -0.00034 -0.00034 2.02369 R16 4.51789 -0.00084 0.00000 -0.00005 -0.00005 4.51784 R17 2.02932 0.00002 0.00000 -0.00018 -0.00018 2.02914 R18 2.02356 0.00009 0.00000 -0.00008 -0.00008 2.02348 A1 2.10768 -0.00009 0.00000 0.00016 0.00015 2.10783 A2 2.09244 0.00008 0.00000 0.00110 0.00110 2.09354 A3 1.99954 -0.00002 0.00000 0.00089 0.00089 2.00043 A4 2.11851 0.00018 0.00000 0.00156 0.00156 2.12007 A5 2.07555 -0.00004 0.00000 -0.00012 -0.00012 2.07543 A6 2.06513 -0.00012 0.00000 -0.00112 -0.00112 2.06401 A7 2.11936 0.00012 0.00000 0.00064 0.00063 2.12000 A8 2.06492 -0.00006 0.00000 -0.00050 -0.00050 2.06442 A9 2.07491 -0.00007 0.00000 0.00053 0.00053 2.07544 A10 1.77194 -0.00051 0.00000 0.00174 0.00173 1.77367 A11 2.09288 0.00008 0.00000 0.00090 0.00090 2.09378 A12 2.10995 -0.00005 0.00000 -0.00104 -0.00104 2.10891 A13 1.61719 -0.00046 0.00000 0.00316 0.00316 1.62035 A14 1.80540 0.00023 0.00000 0.00076 0.00076 1.80616 A15 2.00037 0.00000 0.00000 0.00033 0.00032 2.00069 A16 1.53229 0.00016 0.00000 -0.00088 -0.00088 1.53141 A17 1.93493 0.00027 0.00000 -0.00266 -0.00266 1.93227 A18 1.90333 -0.00012 0.00000 0.00102 0.00101 1.90434 A19 1.58328 0.00018 0.00000 0.00079 0.00079 1.58407 A20 1.71390 -0.00014 0.00000 0.00310 0.00309 1.71699 A21 2.08969 -0.00002 0.00000 0.00161 0.00161 2.09131 A22 2.09349 0.00006 0.00000 -0.00086 -0.00086 2.09263 A23 1.30736 0.00018 0.00000 -0.00100 -0.00099 1.30636 A24 2.06250 0.00009 0.00000 -0.00476 -0.00476 2.05774 A25 2.01024 -0.00009 0.00000 0.00066 0.00066 2.01090 A26 1.72728 0.00041 0.00000 -0.00237 -0.00238 1.72490 A27 2.08855 -0.00009 0.00000 0.00141 0.00140 2.08996 A28 2.09362 -0.00005 0.00000 -0.00029 -0.00030 2.09332 A29 1.31027 -0.00039 0.00000 -0.00319 -0.00318 1.30709 A30 2.05304 -0.00013 0.00000 0.00050 0.00050 2.05354 A31 2.00747 0.00015 0.00000 0.00147 0.00146 2.00893 A32 1.16986 -0.00068 0.00000 0.00495 0.00495 1.17481 D1 0.59757 0.00002 0.00000 -0.00784 -0.00784 0.58973 D2 -2.78159 0.00008 0.00000 -0.00642 -0.00642 -2.78801 D3 -2.99481 -0.00007 0.00000 -0.00213 -0.00213 -2.99694 D4 -0.09078 -0.00001 0.00000 -0.00071 -0.00071 -0.09149 D5 -1.77636 0.00035 0.00000 0.00770 0.00770 -1.76867 D6 1.79352 0.00041 0.00000 0.00221 0.00221 1.79573 D7 0.00146 0.00014 0.00000 0.00048 0.00048 0.00194 D8 2.90678 0.00010 0.00000 0.00380 0.00380 2.91058 D9 -2.90394 0.00007 0.00000 -0.00106 -0.00106 -2.90500 D10 0.00138 0.00003 0.00000 0.00226 0.00226 0.00364 D11 1.02649 -0.00010 0.00000 -0.00066 -0.00066 1.02584 D12 2.99902 -0.00013 0.00000 0.00194 0.00194 3.00096 D13 -0.58403 -0.00005 0.00000 0.00251 0.00251 -0.58151 D14 1.44597 -0.00006 0.00000 0.00110 0.00110 1.44707 D15 -1.87751 -0.00006 0.00000 -0.00387 -0.00386 -1.88137 D16 0.09502 -0.00009 0.00000 -0.00127 -0.00127 0.09375 D17 2.79515 -0.00001 0.00000 -0.00069 -0.00069 2.79446 D18 -1.45803 -0.00002 0.00000 -0.00210 -0.00211 -1.46014 D19 -0.89741 -0.00001 0.00000 0.00775 0.00776 -0.88966 D20 -3.02565 -0.00003 0.00000 0.00544 0.00544 -3.02021 D21 -3.07717 0.00002 0.00000 0.00568 0.00569 -3.07148 D22 1.07778 0.00000 0.00000 0.00337 0.00337 1.08115 D23 -0.42472 -0.00026 0.00000 -0.00699 -0.00699 -0.43171 D24 -1.78368 -0.00003 0.00000 -0.00207 -0.00207 -1.78575 D25 1.83127 -0.00010 0.00000 -0.00860 -0.00860 1.82268 D26 0.01188 -0.00025 0.00000 -0.00516 -0.00516 0.00672 D27 -1.34709 -0.00003 0.00000 -0.00024 -0.00024 -1.34733 D28 2.26787 -0.00009 0.00000 -0.00676 -0.00676 2.26110 D29 1.36016 -0.00012 0.00000 -0.00456 -0.00456 1.35560 D30 0.00119 0.00010 0.00000 0.00036 0.00036 0.00155 D31 -2.66704 0.00004 0.00000 -0.00616 -0.00617 -2.67320 D32 -2.24502 -0.00028 0.00000 -0.00094 -0.00094 -2.24596 D33 2.67920 -0.00006 0.00000 0.00398 0.00398 2.68318 D34 0.01097 -0.00012 0.00000 -0.00255 -0.00255 0.00843 D35 2.01205 0.00032 0.00000 0.00621 0.00619 2.01825 D36 -2.20367 0.00012 0.00000 0.00807 0.00807 -2.19560 D37 -0.27050 0.00013 0.00000 0.00823 0.00822 -0.26228 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.015694 0.001800 NO RMS Displacement 0.003939 0.001200 NO Predicted change in Energy=-6.914441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101444 0.025077 0.101280 2 6 0 -0.024831 -0.185704 1.449318 3 6 0 1.088876 -0.221387 2.288224 4 6 0 2.357228 -0.044981 1.801009 5 6 0 2.206398 1.958504 0.881942 6 6 0 1.113221 1.989976 0.047097 7 1 0 -0.997765 -0.107322 1.898489 8 1 0 0.928582 -0.172492 3.349537 9 1 0 0.951636 -0.346242 -0.434164 10 1 0 -0.774019 0.180784 -0.501570 11 1 0 3.184119 0.052444 2.479930 12 1 0 2.621732 -0.388528 0.822023 13 1 0 3.192030 1.858388 0.467667 14 1 0 2.160378 2.434948 1.839903 15 1 0 1.251532 1.912760 -1.014928 16 1 0 0.221340 2.497238 0.353372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370249 0.000000 3 C 2.412154 1.394768 0.000000 4 C 2.825341 2.411990 1.370115 0.000000 5 C 2.962837 3.146097 2.824607 2.209386 0.000000 6 C 2.210759 2.827538 3.148550 2.960542 1.375861 7 H 2.110864 1.074476 2.125787 3.356988 3.945587 8 H 3.357731 2.126029 1.074462 2.110741 3.501854 9 H 1.071169 2.127619 2.728703 2.657527 2.935714 10 H 1.074294 2.121688 3.378619 3.893270 3.735944 11 H 3.893791 3.378792 2.121740 1.074324 2.672558 12 H 2.653750 2.727440 2.127752 1.070701 2.384251 13 H 3.612062 3.935752 3.473205 2.469313 1.073834 14 H 3.615176 3.434459 2.899176 2.488033 1.070891 15 H 2.476282 3.479248 3.935969 3.603445 2.124142 16 H 2.487872 2.908587 3.447780 3.622230 2.123694 6 7 8 9 10 6 C 0.000000 7 H 3.504649 0.000000 8 H 3.951767 2.412591 0.000000 9 H 2.390739 3.049346 3.787758 0.000000 10 H 2.671307 2.427622 4.225479 1.805598 0.000000 11 H 3.736485 4.225133 2.427810 3.692543 4.957083 12 H 2.921198 3.786636 3.049878 2.090219 3.688785 13 H 2.125004 4.844135 4.189612 3.270024 4.413991 14 H 2.123368 4.054680 3.255005 3.790443 4.378862 15 H 1.073774 4.198579 4.847796 2.351662 2.714062 16 H 1.070781 3.264557 4.074880 3.039560 2.662259 11 12 13 14 15 11 H 0.000000 12 H 1.805378 0.000000 13 H 2.703830 2.345089 0.000000 14 H 2.670956 3.036601 1.811011 0.000000 15 H 4.405644 3.247732 2.442658 3.041175 0.000000 16 H 4.390595 3.782745 3.040756 2.444079 1.809740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428521 1.413688 0.491712 2 6 0 1.294708 0.697018 -0.291669 3 6 0 1.294857 -0.697747 -0.289180 4 6 0 0.427350 -1.411651 0.495033 5 6 0 -1.529185 -0.688680 -0.233436 6 6 0 -1.532060 0.687160 -0.226436 7 1 0 1.829077 1.204402 -1.073661 8 1 0 1.832049 -1.208179 -1.067224 9 1 0 0.129890 1.049056 1.453620 10 1 0 0.355676 2.479097 0.374645 11 1 0 0.357406 -2.477975 0.384432 12 1 0 0.120434 -1.041140 1.451550 13 1 0 -2.034584 -1.227749 0.545727 14 1 0 -1.421665 -1.217566 -1.158382 15 1 0 -2.038835 1.214867 0.559500 16 1 0 -1.434596 1.226450 -1.146349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452706 3.6204972 2.3526054 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5007544561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.603201447 A.U. after 11 cycles Convg = 0.6891D-08 -V/T = 2.0018 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 0.000074000 -0.000163649 -0.000046752 2 6 0.000237661 0.000302726 0.000094052 3 6 -0.000190130 -0.000008593 -0.000264333 4 6 -0.000030584 -0.000030978 0.000061776 5 6 0.000053991 -0.000225231 0.000124517 6 6 0.000045506 -0.000002720 -0.000183397 7 1 0.000003422 0.000007850 0.000016793 8 1 -0.000019785 0.000034230 -0.000010621 9 1 0.000010849 0.000445700 0.000116425 10 1 -0.000029506 -0.000063858 0.000016781 11 1 -0.000032571 0.000043941 0.000016949 12 1 -0.000022035 -0.000060053 -0.000037632 13 1 -0.000111760 0.000123522 -0.000003848 14 1 0.000159448 -0.000049174 -0.000019722 15 1 0.000035507 -0.000093237 -0.000015744 16 1 -0.000184014 -0.000260476 0.000134755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445700 RMS 0.000130903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000403410 RMS 0.000092456 Search for a saddle point. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05419 0.00342 0.01260 0.01393 0.01923 Eigenvalues --- 0.02064 0.02392 0.02577 0.02652 0.02790 Eigenvalues --- 0.03008 0.03581 0.03669 0.04249 0.05129 Eigenvalues --- 0.05930 0.07411 0.08158 0.08754 0.10601 Eigenvalues --- 0.11220 0.11552 0.12588 0.13417 0.14833 Eigenvalues --- 0.15604 0.19099 0.24406 0.29938 0.33326 Eigenvalues --- 0.35091 0.35738 0.36045 0.36270 0.37135 Eigenvalues --- 0.37175 0.40095 0.40355 0.40895 0.55625 Eigenvalues --- 0.60156 0.61487 Eigenvectors required to have negative eigenvalues: R8 D1 A32 D31 D5 1 0.39264 -0.30739 0.27215 -0.26878 0.24771 D13 D33 D2 D28 R16 1 0.24037 0.22328 -0.19675 -0.18211 0.17731 RFO step: Lambda0=2.384393349D-09 Lambda=-1.28183819D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00573180 RMS(Int)= 0.00001979 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58939 -0.00012 0.00000 -0.00011 -0.00010 2.58929 R2 2.02422 -0.00011 0.00000 -0.00080 -0.00080 2.02342 R3 2.03012 0.00001 0.00000 -0.00007 -0.00007 2.03005 R4 2.63573 -0.00032 0.00000 -0.00297 -0.00297 2.63276 R5 2.03047 0.00000 0.00000 0.00004 0.00004 2.03050 R6 2.58914 -0.00007 0.00000 0.00005 0.00006 2.58920 R7 2.03044 -0.00001 0.00000 0.00006 0.00006 2.03050 R8 4.17513 -0.00008 0.00000 -0.00226 -0.00228 4.17285 R9 2.03018 -0.00001 0.00000 -0.00003 -0.00003 2.03015 R10 2.02333 0.00006 0.00000 0.00021 0.00022 2.02355 R11 4.70170 -0.00010 0.00000 -0.00997 -0.00996 4.69174 R12 2.60000 0.00009 0.00000 0.00045 0.00044 2.60044 R13 4.50558 0.00008 0.00000 -0.00100 -0.00100 4.50458 R14 2.02925 -0.00011 0.00000 -0.00015 -0.00015 2.02910 R15 2.02369 -0.00003 0.00000 -0.00031 -0.00030 2.02339 R16 4.51784 -0.00040 0.00000 -0.00892 -0.00892 4.50892 R17 2.02914 0.00003 0.00000 0.00013 0.00013 2.02927 R18 2.02348 0.00007 0.00000 -0.00001 -0.00001 2.02347 A1 2.10783 0.00007 0.00000 -0.00001 -0.00001 2.10782 A2 2.09354 -0.00006 0.00000 -0.00013 -0.00013 2.09341 A3 2.00043 0.00001 0.00000 0.00118 0.00117 2.00161 A4 2.12007 0.00003 0.00000 -0.00021 -0.00021 2.11986 A5 2.07543 0.00001 0.00000 -0.00001 0.00000 2.07542 A6 2.06401 -0.00002 0.00000 0.00026 0.00026 2.06427 A7 2.12000 0.00002 0.00000 0.00044 0.00043 2.12043 A8 2.06442 -0.00002 0.00000 -0.00008 -0.00008 2.06434 A9 2.07544 0.00000 0.00000 -0.00066 -0.00066 2.07478 A10 1.77367 -0.00021 0.00000 0.00073 0.00071 1.77438 A11 2.09378 0.00003 0.00000 -0.00091 -0.00091 2.09287 A12 2.10891 0.00004 0.00000 0.00060 0.00060 2.10951 A13 1.62035 -0.00014 0.00000 0.00417 0.00417 1.62452 A14 1.80616 0.00005 0.00000 -0.00087 -0.00086 1.80529 A15 2.00069 -0.00002 0.00000 0.00023 0.00022 2.00091 A16 1.53141 -0.00001 0.00000 -0.00505 -0.00504 1.52637 A17 1.93227 0.00005 0.00000 0.00046 0.00044 1.93272 A18 1.90434 -0.00010 0.00000 0.00199 0.00197 1.90632 A19 1.58407 0.00013 0.00000 0.00492 0.00492 1.58900 A20 1.71699 -0.00008 0.00000 0.00605 0.00605 1.72304 A21 2.09131 -0.00006 0.00000 -0.00170 -0.00171 2.08960 A22 2.09263 0.00016 0.00000 0.00088 0.00089 2.09352 A23 1.30636 0.00009 0.00000 0.00075 0.00077 1.30713 A24 2.05774 -0.00002 0.00000 -0.00526 -0.00527 2.05247 A25 2.01090 -0.00011 0.00000 -0.00036 -0.00036 2.01053 A26 1.72490 0.00003 0.00000 -0.00642 -0.00644 1.71846 A27 2.08996 -0.00006 0.00000 -0.00019 -0.00019 2.08977 A28 2.09332 0.00007 0.00000 0.00123 0.00122 2.09455 A29 1.30709 -0.00007 0.00000 0.00249 0.00250 1.30958 A30 2.05354 -0.00011 0.00000 0.00190 0.00191 2.05545 A31 2.00893 0.00004 0.00000 0.00015 0.00015 2.00908 A32 1.17481 -0.00021 0.00000 0.00213 0.00212 1.17693 D1 0.58973 -0.00014 0.00000 -0.00441 -0.00441 0.58531 D2 -2.78801 -0.00004 0.00000 -0.00417 -0.00417 -2.79218 D3 -2.99694 -0.00009 0.00000 -0.00144 -0.00143 -2.99837 D4 -0.09149 0.00000 0.00000 -0.00119 -0.00119 -0.09268 D5 -1.76867 0.00006 0.00000 0.00209 0.00211 -1.76656 D6 1.79573 0.00003 0.00000 -0.00044 -0.00043 1.79529 D7 0.00194 0.00009 0.00000 -0.00283 -0.00284 -0.00090 D8 2.91058 0.00008 0.00000 -0.00441 -0.00442 2.90616 D9 -2.90500 -0.00001 0.00000 -0.00304 -0.00304 -2.90805 D10 0.00364 -0.00002 0.00000 -0.00463 -0.00463 -0.00099 D11 1.02584 0.00002 0.00000 -0.00092 -0.00092 1.02492 D12 3.00096 -0.00005 0.00000 -0.00191 -0.00191 2.99905 D13 -0.58151 0.00006 0.00000 -0.00209 -0.00209 -0.58361 D14 1.44707 0.00004 0.00000 0.00156 0.00154 1.44862 D15 -1.88137 0.00003 0.00000 0.00060 0.00060 -1.88077 D16 0.09375 -0.00004 0.00000 -0.00039 -0.00039 0.09336 D17 2.79446 0.00007 0.00000 -0.00057 -0.00058 2.79389 D18 -1.46014 0.00005 0.00000 0.00307 0.00306 -1.45707 D19 -0.88966 -0.00002 0.00000 0.01006 0.01006 -0.87959 D20 -3.02021 0.00002 0.00000 0.00938 0.00938 -3.01082 D21 -3.07148 0.00002 0.00000 0.01112 0.01113 -3.06036 D22 1.08115 0.00006 0.00000 0.01045 0.01044 1.09159 D23 -0.43171 -0.00006 0.00000 -0.00950 -0.00950 -0.44120 D24 -1.78575 0.00000 0.00000 -0.00883 -0.00882 -1.79457 D25 1.82268 -0.00014 0.00000 -0.01173 -0.01172 1.81095 D26 0.00672 -0.00005 0.00000 -0.00704 -0.00704 -0.00032 D27 -1.34733 0.00001 0.00000 -0.00636 -0.00636 -1.35369 D28 2.26110 -0.00013 0.00000 -0.00927 -0.00927 2.25183 D29 1.35560 0.00001 0.00000 -0.00285 -0.00286 1.35274 D30 0.00155 0.00007 0.00000 -0.00217 -0.00218 -0.00063 D31 -2.67320 -0.00007 0.00000 -0.00508 -0.00509 -2.67829 D32 -2.24596 -0.00006 0.00000 -0.00585 -0.00585 -2.25180 D33 2.68318 0.00000 0.00000 -0.00517 -0.00517 2.67801 D34 0.00843 -0.00014 0.00000 -0.00808 -0.00808 0.00035 D35 2.01825 0.00008 0.00000 0.00809 0.00808 2.02632 D36 -2.19560 0.00001 0.00000 0.00939 0.00939 -2.18622 D37 -0.26228 0.00004 0.00000 0.01054 0.01054 -0.25175 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.020853 0.001800 NO RMS Displacement 0.005735 0.001200 NO Predicted change in Energy=-6.423079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104286 0.025402 0.100304 2 6 0 -0.024385 -0.186170 1.447935 3 6 0 1.086584 -0.220216 2.287928 4 6 0 2.356036 -0.044721 1.803172 5 6 0 2.208335 1.955079 0.878492 6 6 0 1.110269 1.991146 0.049885 7 1 0 -0.998426 -0.109870 1.895109 8 1 0 0.924411 -0.167862 3.348825 9 1 0 0.957837 -0.340605 -0.432605 10 1 0 -0.770338 0.178539 -0.504355 11 1 0 3.180578 0.055588 2.484503 12 1 0 2.623824 -0.391570 0.826118 13 1 0 3.190572 1.854144 0.456632 14 1 0 2.170599 2.430875 1.836959 15 1 0 1.242701 1.918707 -1.013296 16 1 0 0.219017 2.494994 0.363524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370193 0.000000 3 C 2.410589 1.393197 0.000000 4 C 2.824014 2.410934 1.370145 0.000000 5 C 2.959097 3.145513 2.824313 2.208178 0.000000 6 C 2.208776 2.825365 3.146350 2.961538 1.376096 7 H 2.110830 1.074497 2.124559 3.356355 3.947258 8 H 3.356016 2.124601 1.074496 2.110393 3.501126 9 H 1.070748 2.127214 2.726237 2.653527 2.924532 10 H 1.074258 2.121531 3.376982 3.892138 3.733745 11 H 3.892158 3.377086 2.121208 1.074311 2.670692 12 H 2.654947 2.727976 2.128229 1.070816 2.383723 13 H 3.605056 3.934655 3.476116 2.472915 1.073752 14 H 3.615511 3.437764 2.899440 2.482762 1.070730 15 H 2.474004 3.477596 3.936680 3.609302 2.124296 16 H 2.486229 2.902384 3.439240 3.617954 2.124638 6 7 8 9 10 6 C 0.000000 7 H 3.502245 0.000000 8 H 3.947007 2.411214 0.000000 9 H 2.386020 3.049337 3.785521 0.000000 10 H 2.670095 2.427474 4.223643 1.805892 0.000000 11 H 3.736299 4.223605 2.426371 3.688776 4.955616 12 H 2.927579 3.787188 3.049934 2.088659 3.689921 13 H 2.124117 4.845026 4.193897 3.254654 4.406808 14 H 2.123981 4.062203 3.254560 3.781906 4.382223 15 H 1.073843 4.194830 4.845945 2.350073 2.709157 16 H 1.070776 3.257797 4.062069 3.036494 2.664208 11 12 13 14 15 11 H 0.000000 12 H 1.805593 0.000000 13 H 2.710566 2.345411 0.000000 14 H 2.661083 3.032063 1.810598 0.000000 15 H 4.411483 3.260112 2.441118 3.040931 0.000000 16 H 4.384074 3.785412 3.041299 2.446180 1.809881 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423693 1.412504 0.493970 2 6 0 1.293040 0.699779 -0.289411 3 6 0 1.296083 -0.693415 -0.290235 4 6 0 0.430899 -1.411501 0.492776 5 6 0 -1.527575 -0.691185 -0.229426 6 6 0 -1.531684 0.684904 -0.231145 7 1 0 1.828042 1.210385 -1.068897 8 1 0 1.832514 -1.200824 -1.070825 9 1 0 0.120911 1.042993 1.452242 10 1 0 0.349756 2.478164 0.380254 11 1 0 0.362821 -2.477433 0.377465 12 1 0 0.124959 -1.045662 1.451531 13 1 0 -2.034171 -1.224131 0.553053 14 1 0 -1.420968 -1.226573 -1.150543 15 1 0 -2.041944 1.216973 0.549674 16 1 0 -1.428654 1.219593 -1.153129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4490987 3.6238459 2.3546875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5812188145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.603206549 A.U. after 11 cycles Convg = 0.4648D-08 -V/T = 2.0018 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 0.000043225 0.000287924 -0.000262226 2 6 -0.000653931 0.000230198 -0.000200742 3 6 0.000406551 0.000042181 0.000523535 4 6 0.000302956 0.000300611 -0.000207404 5 6 0.000093818 -0.000160338 0.000317572 6 6 -0.000260417 -0.000499098 -0.000197434 7 1 -0.000007035 -0.000009287 -0.000029146 8 1 -0.000002777 -0.000099755 0.000006047 9 1 0.000009951 0.000030233 -0.000111129 10 1 0.000001755 -0.000089951 -0.000060670 11 1 0.000038979 -0.000005576 -0.000046076 12 1 -0.000066306 -0.000145742 0.000051418 13 1 0.000020324 0.000074610 0.000038268 14 1 0.000070780 0.000112167 0.000010012 15 1 0.000025277 -0.000039702 0.000038145 16 1 -0.000023151 -0.000028475 0.000129830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653931 RMS 0.000201407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000795133 RMS 0.000139680 Search for a saddle point. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05307 0.00283 0.01215 0.01438 0.01908 Eigenvalues --- 0.02067 0.02345 0.02565 0.02646 0.02824 Eigenvalues --- 0.02967 0.03516 0.03643 0.04202 0.05144 Eigenvalues --- 0.05907 0.07337 0.08147 0.08747 0.10589 Eigenvalues --- 0.11206 0.11613 0.12664 0.13375 0.14833 Eigenvalues --- 0.15597 0.19094 0.24431 0.29944 0.33276 Eigenvalues --- 0.35062 0.35782 0.36045 0.36264 0.37135 Eigenvalues --- 0.37177 0.40081 0.40351 0.40855 0.55600 Eigenvalues --- 0.60233 0.61511 Eigenvectors required to have negative eigenvalues: R8 D1 A32 D31 D5 1 0.39023 -0.28895 0.25952 -0.25567 0.24215 D13 D33 R16 D2 A30 1 0.23858 0.23628 0.23476 -0.17752 -0.17448 RFO step: Lambda0=1.953813958D-06 Lambda=-7.29911777D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219827 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58929 0.00021 0.00000 -0.00008 -0.00008 2.58921 R2 2.02342 0.00003 0.00000 0.00031 0.00031 2.02373 R3 2.03005 0.00002 0.00000 0.00008 0.00008 2.03013 R4 2.63276 0.00080 0.00000 0.00369 0.00369 2.63646 R5 2.03050 -0.00001 0.00000 -0.00010 -0.00010 2.03041 R6 2.58920 0.00024 0.00000 -0.00038 -0.00038 2.58882 R7 2.03050 0.00000 0.00000 -0.00007 -0.00007 2.03043 R8 4.17285 -0.00023 0.00000 0.00452 0.00452 4.17737 R9 2.03015 0.00000 0.00000 -0.00008 -0.00008 2.03008 R10 2.02355 -0.00002 0.00000 -0.00019 -0.00019 2.02335 R11 4.69174 -0.00006 0.00000 0.00188 0.00188 4.69362 R12 2.60044 0.00031 0.00000 -0.00036 -0.00036 2.60008 R13 4.50458 0.00005 0.00000 0.00410 0.00410 4.50869 R14 2.02910 0.00000 0.00000 -0.00001 -0.00001 2.02909 R15 2.02339 0.00005 0.00000 0.00005 0.00005 2.02344 R16 4.50892 -0.00028 0.00000 -0.00204 -0.00204 4.50688 R17 2.02927 -0.00003 0.00000 -0.00020 -0.00020 2.02907 R18 2.02347 0.00004 0.00000 0.00002 0.00002 2.02349 A1 2.10782 0.00006 0.00000 0.00046 0.00046 2.10828 A2 2.09341 0.00004 0.00000 0.00082 0.00082 2.09423 A3 2.00161 -0.00013 0.00000 -0.00071 -0.00071 2.00090 A4 2.11986 0.00000 0.00000 -0.00047 -0.00047 2.11939 A5 2.07542 -0.00001 0.00000 0.00058 0.00058 2.07601 A6 2.06427 0.00002 0.00000 0.00008 0.00008 2.06435 A7 2.12043 -0.00003 0.00000 -0.00065 -0.00065 2.11978 A8 2.06434 0.00001 0.00000 0.00016 0.00016 2.06450 A9 2.07478 0.00001 0.00000 0.00100 0.00100 2.07578 A10 1.77438 -0.00025 0.00000 -0.00083 -0.00083 1.77355 A11 2.09287 0.00005 0.00000 0.00105 0.00105 2.09392 A12 2.10951 -0.00003 0.00000 -0.00097 -0.00097 2.10854 A13 1.62452 -0.00023 0.00000 -0.00043 -0.00043 1.62410 A14 1.80529 0.00009 0.00000 -0.00057 -0.00056 1.80473 A15 2.00091 0.00000 0.00000 0.00043 0.00043 2.00134 A16 1.52637 0.00006 0.00000 -0.00047 -0.00047 1.52591 A17 1.93272 0.00015 0.00000 -0.00005 -0.00005 1.93266 A18 1.90632 -0.00009 0.00000 -0.00202 -0.00202 1.90429 A19 1.58900 0.00006 0.00000 0.00014 0.00014 1.58914 A20 1.72304 -0.00012 0.00000 -0.00150 -0.00150 1.72154 A21 2.08960 -0.00004 0.00000 0.00113 0.00113 2.09073 A22 2.09352 0.00010 0.00000 0.00041 0.00041 2.09393 A23 1.30713 0.00009 0.00000 0.00061 0.00061 1.30774 A24 2.05247 0.00006 0.00000 -0.00168 -0.00168 2.05079 A25 2.01053 -0.00008 0.00000 -0.00015 -0.00016 2.01038 A26 1.71846 0.00030 0.00000 0.00020 0.00020 1.71866 A27 2.08977 -0.00004 0.00000 0.00060 0.00060 2.09037 A28 2.09455 -0.00007 0.00000 -0.00136 -0.00136 2.09319 A29 1.30958 -0.00019 0.00000 -0.00033 -0.00033 1.30925 A30 2.05545 -0.00009 0.00000 0.00029 0.00029 2.05573 A31 2.00908 0.00009 0.00000 0.00091 0.00091 2.00999 A32 1.17693 -0.00036 0.00000 0.00023 0.00023 1.17716 D1 0.58531 0.00007 0.00000 -0.00295 -0.00295 0.58236 D2 -2.79218 0.00011 0.00000 -0.00198 -0.00198 -2.79417 D3 -2.99837 -0.00001 0.00000 -0.00164 -0.00164 -3.00001 D4 -0.09268 0.00003 0.00000 -0.00068 -0.00067 -0.09335 D5 -1.76656 0.00013 0.00000 0.00234 0.00234 -1.76422 D6 1.79529 0.00017 0.00000 0.00074 0.00075 1.79604 D7 -0.00090 0.00012 0.00000 -0.00079 -0.00079 -0.00169 D8 2.90616 0.00008 0.00000 0.00185 0.00184 2.90800 D9 -2.90805 0.00008 0.00000 -0.00181 -0.00181 -2.90986 D10 -0.00099 0.00004 0.00000 0.00082 0.00082 -0.00017 D11 1.02492 -0.00004 0.00000 0.00139 0.00139 1.02630 D12 2.99905 -0.00009 0.00000 0.00058 0.00058 2.99963 D13 -0.58361 -0.00004 0.00000 0.00202 0.00202 -0.58159 D14 1.44862 -0.00003 0.00000 0.00132 0.00132 1.44994 D15 -1.88077 0.00000 0.00000 -0.00115 -0.00115 -1.88192 D16 0.09336 -0.00005 0.00000 -0.00195 -0.00195 0.09140 D17 2.79389 0.00000 0.00000 -0.00051 -0.00051 2.79337 D18 -1.45707 0.00001 0.00000 -0.00121 -0.00121 -1.45829 D19 -0.87959 -0.00009 0.00000 0.00129 0.00129 -0.87830 D20 -3.01082 -0.00005 0.00000 0.00049 0.00049 -3.01033 D21 -3.06036 -0.00007 0.00000 0.00073 0.00073 -3.05963 D22 1.09159 -0.00004 0.00000 -0.00007 -0.00007 1.09152 D23 -0.44120 -0.00007 0.00000 -0.00287 -0.00287 -0.44407 D24 -1.79457 -0.00001 0.00000 -0.00261 -0.00261 -1.79718 D25 1.81095 0.00002 0.00000 -0.00321 -0.00321 1.80774 D26 -0.00032 -0.00010 0.00000 -0.00340 -0.00340 -0.00373 D27 -1.35369 -0.00004 0.00000 -0.00315 -0.00314 -1.35684 D28 2.25183 -0.00001 0.00000 -0.00374 -0.00374 2.24809 D29 1.35274 -0.00007 0.00000 -0.00349 -0.00349 1.34924 D30 -0.00063 -0.00001 0.00000 -0.00324 -0.00324 -0.00386 D31 -2.67829 0.00002 0.00000 -0.00383 -0.00384 -2.68213 D32 -2.25180 -0.00014 0.00000 -0.00015 -0.00015 -2.25195 D33 2.67801 -0.00008 0.00000 0.00011 0.00011 2.67812 D34 0.00035 -0.00005 0.00000 -0.00049 -0.00049 -0.00014 D35 2.02632 0.00017 0.00000 0.00431 0.00431 2.03063 D36 -2.18622 0.00006 0.00000 0.00487 0.00487 -2.18134 D37 -0.25175 0.00008 0.00000 0.00572 0.00572 -0.24602 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.009821 0.001800 NO RMS Displacement 0.002200 0.001200 NO Predicted change in Energy=-2.671976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105009 0.024874 0.099220 2 6 0 -0.025336 -0.184942 1.446923 3 6 0 1.086600 -0.218665 2.288890 4 6 0 2.356049 -0.045418 1.803880 5 6 0 2.209268 1.956257 0.877396 6 6 0 1.109433 1.990687 0.051386 7 1 0 -0.999679 -0.108437 1.893283 8 1 0 0.923810 -0.166614 3.349668 9 1 0 0.960162 -0.339919 -0.432278 10 1 0 -0.768439 0.176460 -0.507602 11 1 0 3.181428 0.054953 2.484123 12 1 0 2.622011 -0.393119 0.826744 13 1 0 3.190985 1.854293 0.454585 14 1 0 2.173208 2.431386 1.836288 15 1 0 1.238957 1.918980 -1.012095 16 1 0 0.218434 2.492683 0.368721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370152 0.000000 3 C 2.411947 1.395152 0.000000 4 C 2.824533 2.412028 1.369945 0.000000 5 C 2.960355 3.146832 2.825418 2.210570 0.000000 6 C 2.208070 2.822868 3.144548 2.961589 1.375905 7 H 2.111107 1.074446 2.126315 3.357510 3.948712 8 H 3.357457 2.126418 1.074457 2.110795 3.503014 9 H 1.070911 2.127586 2.726801 2.652476 2.923686 10 H 1.074301 2.122023 3.379003 3.892891 3.735323 11 H 3.892688 3.378857 2.121624 1.074270 2.672382 12 H 2.653170 2.726978 2.127392 1.070713 2.385895 13 H 3.605038 3.935471 3.477106 2.475200 1.073747 14 H 3.617478 3.439531 2.899713 2.483755 1.070757 15 H 2.471537 3.474435 3.935638 3.610605 2.124399 16 H 2.485071 2.896829 3.433974 3.615389 2.123658 6 7 8 9 10 6 C 0.000000 7 H 3.499608 0.000000 8 H 3.945512 2.413349 0.000000 9 H 2.384940 3.050048 3.786089 0.000000 10 H 2.670260 2.428762 4.226102 1.805653 0.000000 11 H 3.736100 4.225807 2.427982 3.687186 4.956474 12 H 2.927731 3.786184 3.049646 2.085596 3.687825 13 H 2.124625 4.846011 4.195908 3.252332 4.406582 14 H 2.124078 4.064623 3.255905 3.781270 4.385407 15 H 1.073737 4.190839 4.844997 2.348732 2.705648 16 H 1.070785 3.251756 4.056533 3.035687 2.665849 11 12 13 14 15 11 H 0.000000 12 H 1.805719 0.000000 13 H 2.712331 2.347998 0.000000 14 H 2.661509 3.032892 1.810527 0.000000 15 H 4.412633 3.261897 2.442488 3.041163 0.000000 16 H 4.381414 3.783494 3.041541 2.445129 1.810319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425777 -1.411995 0.495100 2 6 0 -1.293276 -0.698994 -0.290006 3 6 0 -1.294392 0.696157 -0.291471 4 6 0 -0.429695 1.412535 0.493291 5 6 0 1.530319 0.688847 -0.228681 6 6 0 1.528975 -0.687053 -0.232210 7 1 0 -1.828658 -1.209265 -1.069379 8 1 0 -1.830416 1.204082 -1.071952 9 1 0 -0.121515 -1.041127 1.452561 10 1 0 -0.353273 -2.478071 0.383981 11 1 0 -0.358992 2.478398 0.379299 12 1 0 -0.125693 1.044464 1.451693 13 1 0 2.037220 1.219804 0.554944 14 1 0 1.424508 1.226259 -1.148742 15 1 0 2.037954 -1.222670 0.546870 16 1 0 1.421945 -1.218860 -1.155415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454095 3.6241092 2.3547170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5509468666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.603207163 A.U. after 15 cycles Convg = 0.4403D-08 -V/T = 2.0018 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 0.000043727 -0.000096867 0.000087608 2 6 0.000504198 0.000043934 0.000253203 3 6 -0.000414839 -0.000094890 -0.000374764 4 6 -0.000039242 0.000035665 0.000057696 5 6 -0.000116791 -0.000140720 0.000077510 6 6 0.000121777 0.000138018 -0.000019489 7 1 -0.000004485 0.000016674 -0.000013743 8 1 -0.000023123 0.000031488 -0.000009369 9 1 -0.000092946 0.000034855 0.000015994 10 1 -0.000023654 -0.000010199 0.000048372 11 1 0.000006985 -0.000029074 0.000004766 12 1 0.000046007 0.000000577 -0.000038016 13 1 -0.000013033 0.000035302 -0.000026278 14 1 0.000027556 0.000060282 -0.000011864 15 1 0.000024304 -0.000010525 -0.000016687 16 1 -0.000046441 -0.000014521 -0.000034940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504198 RMS 0.000126781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000560869 RMS 0.000067955 Search for a saddle point. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05603 0.00043 0.01186 0.01417 0.01898 Eigenvalues --- 0.02030 0.02351 0.02598 0.02621 0.02832 Eigenvalues --- 0.02950 0.03531 0.03639 0.04265 0.05168 Eigenvalues --- 0.05949 0.07356 0.08142 0.08734 0.10608 Eigenvalues --- 0.11236 0.11685 0.12706 0.13363 0.14889 Eigenvalues --- 0.15683 0.19089 0.24688 0.29947 0.34018 Eigenvalues --- 0.35111 0.35969 0.36056 0.36286 0.37135 Eigenvalues --- 0.37178 0.40078 0.40355 0.40856 0.55640 Eigenvalues --- 0.60425 0.61515 Eigenvectors required to have negative eigenvalues: R8 D1 D31 A32 D5 1 0.41250 -0.28684 -0.25718 0.25377 0.23772 D13 R16 D33 D2 A30 1 0.23532 0.23527 0.22521 -0.17617 -0.17221 RFO step: Lambda0=5.224272123D-09 Lambda=-2.97483779D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00647122 RMS(Int)= 0.00002604 Iteration 2 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58921 -0.00011 0.00000 -0.00018 -0.00018 2.58903 R2 2.02373 -0.00006 0.00000 0.00029 0.00028 2.02401 R3 2.03013 -0.00001 0.00000 0.00003 0.00003 2.03016 R4 2.63646 -0.00056 0.00000 0.00035 0.00035 2.63680 R5 2.03041 0.00000 0.00000 0.00001 0.00001 2.03042 R6 2.58882 -0.00002 0.00000 -0.00002 -0.00002 2.58880 R7 2.03043 0.00000 0.00000 -0.00002 -0.00002 2.03041 R8 4.17737 0.00000 0.00000 -0.00425 -0.00428 4.17310 R9 2.03008 0.00001 0.00000 0.00003 0.00003 2.03011 R10 2.02335 0.00002 0.00000 0.00007 0.00007 2.02343 R11 4.69362 0.00003 0.00000 0.00312 0.00312 4.69674 R12 2.60008 -0.00005 0.00000 -0.00012 -0.00012 2.59997 R13 4.50869 0.00001 0.00000 -0.00390 -0.00389 4.50479 R14 2.02909 0.00000 0.00000 0.00005 0.00005 2.02914 R15 2.02344 0.00000 0.00000 0.00003 0.00004 2.02347 R16 4.50688 0.00002 0.00000 0.00228 0.00228 4.50916 R17 2.02907 0.00002 0.00000 0.00005 0.00005 2.02912 R18 2.02349 0.00002 0.00000 -0.00008 -0.00008 2.02341 A1 2.10828 -0.00002 0.00000 0.00057 0.00058 2.10886 A2 2.09423 -0.00005 0.00000 -0.00014 -0.00014 2.09409 A3 2.00090 0.00006 0.00000 -0.00050 -0.00051 2.00039 A4 2.11939 0.00008 0.00000 0.00011 0.00011 2.11950 A5 2.07601 -0.00006 0.00000 0.00018 0.00018 2.07619 A6 2.06435 -0.00002 0.00000 -0.00019 -0.00019 2.06416 A7 2.11978 0.00004 0.00000 -0.00040 -0.00041 2.11937 A8 2.06450 -0.00004 0.00000 0.00018 0.00018 2.06468 A9 2.07578 0.00000 0.00000 -0.00006 -0.00006 2.07573 A10 1.77355 -0.00001 0.00000 0.00004 0.00003 1.77358 A11 2.09392 0.00001 0.00000 0.00007 0.00008 2.09400 A12 2.10854 0.00002 0.00000 0.00039 0.00040 2.10894 A13 1.62410 0.00002 0.00000 -0.00399 -0.00398 1.62012 A14 1.80473 0.00001 0.00000 -0.00040 -0.00040 1.80433 A15 2.00134 -0.00003 0.00000 -0.00029 -0.00030 2.00105 A16 1.52591 0.00000 0.00000 0.00328 0.00329 1.52919 A17 1.93266 -0.00001 0.00000 0.00060 0.00059 1.93325 A18 1.90429 0.00000 0.00000 0.00018 0.00015 1.90444 A19 1.58914 0.00001 0.00000 -0.00386 -0.00386 1.58528 A20 1.72154 0.00002 0.00000 -0.00454 -0.00455 1.71699 A21 2.09073 -0.00001 0.00000 0.00023 0.00023 2.09096 A22 2.09393 0.00002 0.00000 -0.00041 -0.00040 2.09353 A23 1.30774 -0.00001 0.00000 -0.00026 -0.00024 1.30750 A24 2.05079 0.00001 0.00000 0.00538 0.00538 2.05617 A25 2.01038 -0.00002 0.00000 0.00010 0.00009 2.01047 A26 1.71866 -0.00004 0.00000 0.00494 0.00491 1.72357 A27 2.09037 0.00001 0.00000 -0.00058 -0.00058 2.08979 A28 2.09319 0.00002 0.00000 0.00110 0.00111 2.09430 A29 1.30925 0.00004 0.00000 -0.00289 -0.00288 1.30637 A30 2.05573 -0.00002 0.00000 -0.00341 -0.00340 2.05233 A31 2.00999 -0.00002 0.00000 -0.00041 -0.00041 2.00958 A32 1.17716 0.00002 0.00000 0.00166 0.00166 1.17882 D1 0.58236 -0.00003 0.00000 0.00215 0.00215 0.58452 D2 -2.79417 -0.00001 0.00000 0.00263 0.00262 -2.79154 D3 -3.00001 -0.00002 0.00000 0.00184 0.00185 -2.99815 D4 -0.09335 0.00000 0.00000 0.00232 0.00233 -0.09102 D5 -1.76422 -0.00001 0.00000 -0.00140 -0.00137 -1.76560 D6 1.79604 0.00001 0.00000 -0.00118 -0.00116 1.79488 D7 -0.00169 0.00002 0.00000 0.00204 0.00203 0.00034 D8 2.90800 0.00001 0.00000 0.00063 0.00062 2.90862 D9 -2.90986 0.00001 0.00000 0.00151 0.00151 -2.90835 D10 -0.00017 0.00000 0.00000 0.00011 0.00010 -0.00007 D11 1.02630 0.00000 0.00000 0.00136 0.00136 1.02766 D12 2.99963 0.00001 0.00000 0.00093 0.00092 3.00055 D13 -0.58159 0.00000 0.00000 0.00132 0.00131 -0.58027 D14 1.44994 0.00000 0.00000 -0.00057 -0.00058 1.44935 D15 -1.88192 0.00001 0.00000 0.00274 0.00275 -1.87918 D16 0.09140 0.00003 0.00000 0.00231 0.00231 0.09371 D17 2.79337 0.00001 0.00000 0.00270 0.00270 2.79607 D18 -1.45829 0.00002 0.00000 0.00082 0.00080 -1.45748 D19 -0.87830 0.00003 0.00000 -0.01158 -0.01158 -0.88988 D20 -3.01033 0.00004 0.00000 -0.01025 -0.01025 -3.02058 D21 -3.05963 0.00002 0.00000 -0.01151 -0.01151 -3.07114 D22 1.09152 0.00002 0.00000 -0.01018 -0.01018 1.08134 D23 -0.44407 0.00004 0.00000 0.01096 0.01097 -0.43310 D24 -1.79718 0.00002 0.00000 0.01158 0.01159 -1.78559 D25 1.80774 -0.00001 0.00000 0.01141 0.01142 1.81917 D26 -0.00373 0.00006 0.00000 0.00916 0.00916 0.00543 D27 -1.35684 0.00003 0.00000 0.00978 0.00978 -1.34706 D28 2.24809 0.00000 0.00000 0.00962 0.00961 2.25770 D29 1.34924 0.00005 0.00000 0.00636 0.00636 1.35561 D30 -0.00386 0.00003 0.00000 0.00698 0.00698 0.00312 D31 -2.68213 0.00000 0.00000 0.00682 0.00681 -2.67531 D32 -2.25195 0.00001 0.00000 0.00619 0.00620 -2.24575 D33 2.67812 -0.00002 0.00000 0.00681 0.00682 2.68494 D34 -0.00014 -0.00004 0.00000 0.00665 0.00665 0.00651 D35 2.03063 -0.00009 0.00000 -0.01115 -0.01116 2.01947 D36 -2.18134 -0.00007 0.00000 -0.01293 -0.01294 -2.19428 D37 -0.24602 -0.00007 0.00000 -0.01443 -0.01442 -0.26045 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.025955 0.001800 NO RMS Displacement 0.006466 0.001200 NO Predicted change in Energy=-1.479269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101558 0.024943 0.101376 2 6 0 -0.025526 -0.185377 1.449215 3 6 0 1.088555 -0.220166 2.288607 4 6 0 2.356538 -0.045081 1.800463 5 6 0 2.206902 1.957552 0.881935 6 6 0 1.113284 1.990075 0.047737 7 1 0 -0.998695 -0.108964 1.898152 8 1 0 0.928500 -0.169088 3.349838 9 1 0 0.954096 -0.341636 -0.433385 10 1 0 -0.773311 0.179006 -0.502796 11 1 0 3.183896 0.053620 2.478571 12 1 0 2.620122 -0.389415 0.821449 13 1 0 3.192102 1.857853 0.466684 14 1 0 2.162286 2.432399 1.840627 15 1 0 1.251075 1.912632 -1.014331 16 1 0 0.220518 2.495108 0.354986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370056 0.000000 3 C 2.412098 1.395336 0.000000 4 C 2.824312 2.411905 1.369935 0.000000 5 C 2.962553 3.146058 2.823452 2.208308 0.000000 6 C 2.210931 2.827299 3.147582 2.959661 1.375842 7 H 2.111135 1.074450 2.126366 3.357263 3.947028 8 H 3.357676 2.126687 1.074448 2.110742 3.499637 9 H 1.071061 2.127970 2.728016 2.654216 2.930162 10 H 1.074316 2.121864 3.379026 3.892451 3.736626 11 H 3.892645 3.378917 2.121674 1.074287 2.669967 12 H 2.652049 2.726752 2.127651 1.070753 2.383834 13 H 3.611714 3.936151 3.473108 2.469472 1.073775 14 H 3.614892 3.434018 2.896496 2.485409 1.070777 15 H 2.475795 3.478564 3.935052 3.602465 2.124016 16 H 2.485998 2.905663 3.444574 3.620021 2.124232 6 7 8 9 10 6 C 0.000000 7 H 3.505775 0.000000 8 H 3.949684 2.413522 0.000000 9 H 2.386147 3.050179 3.787242 0.000000 10 H 2.672509 2.428637 4.226124 1.805498 0.000000 11 H 3.734468 4.225800 2.428068 3.688864 4.956184 12 H 2.920816 3.785998 3.050063 2.086272 3.686749 13 H 2.124732 4.845643 4.188671 3.264437 4.413947 14 H 2.123797 4.056308 3.250797 3.784987 4.380314 15 H 1.073765 4.198913 4.845986 2.346789 2.713903 16 H 1.070744 3.263285 4.070420 3.034268 2.662296 11 12 13 14 15 11 H 0.000000 12 H 1.805596 0.000000 13 H 2.702409 2.345898 0.000000 14 H 2.666318 3.034959 1.810620 0.000000 15 H 4.403645 3.247121 2.442129 3.041587 0.000000 16 H 4.387721 3.781027 3.041198 2.445716 1.810071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431836 1.412450 0.492017 2 6 0 1.296524 0.694351 -0.291375 3 6 0 1.292605 -0.700979 -0.289465 4 6 0 0.423644 -1.411847 0.495579 5 6 0 -1.530245 -0.685391 -0.233258 6 6 0 -1.530054 0.690440 -0.227636 7 1 0 1.834089 1.200623 -1.071859 8 1 0 1.827104 -1.212886 -1.068374 9 1 0 0.127485 1.046479 1.451500 10 1 0 0.362111 2.478310 0.376960 11 1 0 0.349544 -2.477852 0.384965 12 1 0 0.118098 -1.039772 1.451986 13 1 0 -2.038022 -1.222200 0.545838 14 1 0 -1.422486 -1.216219 -1.156931 15 1 0 -2.035580 1.219898 0.557915 16 1 0 -1.428200 1.229471 -1.147181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462703 3.6220781 2.3537231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5313858967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.603205194 A.U. after 13 cycles Convg = 0.8133D-08 -V/T = 2.0018 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 0.000010452 -0.000165267 -0.000075271 2 6 0.000598007 0.000120828 0.000254703 3 6 -0.000444123 -0.000011298 -0.000512929 4 6 0.000022339 -0.000057476 0.000142197 5 6 -0.000121218 -0.000040253 -0.000063884 6 6 0.000173855 0.000118240 -0.000047972 7 1 -0.000003855 0.000069840 -0.000028695 8 1 -0.000032212 -0.000032810 -0.000010854 9 1 -0.000098833 0.000143547 0.000153988 10 1 -0.000029142 -0.000045583 0.000055243 11 1 -0.000009010 -0.000017514 0.000025945 12 1 0.000002161 -0.000092824 0.000042477 13 1 -0.000054011 0.000069962 -0.000029749 14 1 0.000072423 0.000065771 -0.000004950 15 1 0.000004211 -0.000001472 -0.000014672 16 1 -0.000091042 -0.000123691 0.000114425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598007 RMS 0.000155207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000613545 RMS 0.000086000 Search for a saddle point. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05426 0.00385 0.01313 0.01428 0.01884 Eigenvalues --- 0.02147 0.02245 0.02550 0.02586 0.02852 Eigenvalues --- 0.02938 0.03515 0.03587 0.04249 0.05192 Eigenvalues --- 0.05964 0.07373 0.08149 0.08722 0.10614 Eigenvalues --- 0.11230 0.11794 0.12726 0.13385 0.14899 Eigenvalues --- 0.15717 0.19084 0.25050 0.29950 0.34014 Eigenvalues --- 0.35087 0.36010 0.36069 0.36271 0.37136 Eigenvalues --- 0.37180 0.40079 0.40354 0.40854 0.55651 Eigenvalues --- 0.60562 0.61530 Eigenvectors required to have negative eigenvalues: R8 D1 R16 A32 D31 1 0.40371 -0.27802 0.27237 0.24654 -0.24576 D5 D33 D13 D2 A30 1 0.23878 0.23590 0.22905 -0.17492 -0.16999 RFO step: Lambda0=5.074800589D-08 Lambda=-7.15082923D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00409901 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58903 -0.00018 0.00000 0.00010 0.00010 2.58913 R2 2.02401 -0.00018 0.00000 -0.00042 -0.00043 2.02359 R3 2.03016 -0.00001 0.00000 -0.00003 -0.00003 2.03014 R4 2.63680 -0.00061 0.00000 -0.00252 -0.00251 2.63429 R5 2.03042 0.00000 0.00000 0.00005 0.00005 2.03047 R6 2.58880 -0.00007 0.00000 0.00014 0.00014 2.58894 R7 2.03041 -0.00001 0.00000 0.00005 0.00005 2.03047 R8 4.17310 0.00004 0.00000 0.00299 0.00298 4.17608 R9 2.03011 0.00001 0.00000 -0.00002 -0.00002 2.03009 R10 2.02343 -0.00002 0.00000 0.00009 0.00009 2.02352 R11 4.69674 0.00003 0.00000 -0.00036 -0.00035 4.69639 R12 2.59997 -0.00008 0.00000 0.00023 0.00023 2.60019 R13 4.50479 0.00011 0.00000 0.00434 0.00434 4.50914 R14 2.02914 -0.00004 0.00000 -0.00003 -0.00003 2.02911 R15 2.02347 0.00000 0.00000 0.00004 0.00004 2.02351 R16 4.50916 -0.00006 0.00000 -0.00252 -0.00252 4.50665 R17 2.02912 0.00002 0.00000 0.00004 0.00004 2.02916 R18 2.02341 0.00005 0.00000 0.00011 0.00011 2.02352 A1 2.10886 0.00000 0.00000 0.00012 0.00012 2.10898 A2 2.09409 -0.00005 0.00000 -0.00053 -0.00053 2.09356 A3 2.00039 0.00006 0.00000 0.00050 0.00050 2.00088 A4 2.11950 0.00014 0.00000 0.00062 0.00062 2.12012 A5 2.07619 -0.00010 0.00000 -0.00083 -0.00083 2.07536 A6 2.06416 -0.00003 0.00000 0.00016 0.00016 2.06432 A7 2.11937 0.00007 0.00000 0.00074 0.00074 2.12011 A8 2.06468 -0.00006 0.00000 -0.00030 -0.00031 2.06437 A9 2.07573 -0.00001 0.00000 -0.00036 -0.00036 2.07537 A10 1.77358 -0.00013 0.00000 -0.00046 -0.00047 1.77311 A11 2.09400 0.00005 0.00000 -0.00016 -0.00016 2.09383 A12 2.10894 0.00000 0.00000 -0.00024 -0.00024 2.10870 A13 1.62012 -0.00006 0.00000 0.00245 0.00245 1.62256 A14 1.80433 0.00006 0.00000 0.00045 0.00045 1.80478 A15 2.00105 -0.00003 0.00000 0.00007 0.00007 2.00111 A16 1.52919 0.00002 0.00000 -0.00211 -0.00210 1.52709 A17 1.93325 0.00002 0.00000 0.00024 0.00023 1.93348 A18 1.90444 -0.00004 0.00000 0.00012 0.00011 1.90455 A19 1.58528 0.00006 0.00000 0.00300 0.00300 1.58828 A20 1.71699 0.00001 0.00000 0.00325 0.00325 1.72024 A21 2.09096 -0.00001 0.00000 -0.00078 -0.00078 2.09018 A22 2.09353 0.00007 0.00000 0.00043 0.00043 2.09396 A23 1.30750 0.00004 0.00000 0.00049 0.00050 1.30799 A24 2.05617 -0.00003 0.00000 -0.00289 -0.00289 2.05328 A25 2.01047 -0.00007 0.00000 -0.00027 -0.00027 2.01020 A26 1.72357 0.00002 0.00000 -0.00275 -0.00276 1.72081 A27 2.08979 0.00002 0.00000 0.00007 0.00007 2.08986 A28 2.09430 -0.00002 0.00000 -0.00037 -0.00037 2.09393 A29 1.30637 0.00000 0.00000 0.00236 0.00237 1.30874 A30 2.05233 -0.00005 0.00000 0.00130 0.00131 2.05364 A31 2.00958 0.00003 0.00000 0.00015 0.00015 2.00973 A32 1.17882 -0.00008 0.00000 -0.00064 -0.00064 1.17817 D1 0.58452 -0.00007 0.00000 -0.00221 -0.00220 0.58231 D2 -2.79154 -0.00004 0.00000 -0.00241 -0.00241 -2.79395 D3 -2.99815 -0.00004 0.00000 -0.00186 -0.00186 -3.00001 D4 -0.09102 0.00000 0.00000 -0.00207 -0.00207 -0.09309 D5 -1.76560 0.00007 0.00000 0.00142 0.00143 -1.76417 D6 1.79488 0.00006 0.00000 0.00134 0.00134 1.79622 D7 0.00034 0.00006 0.00000 -0.00083 -0.00084 -0.00050 D8 2.90862 0.00006 0.00000 -0.00053 -0.00053 2.90809 D9 -2.90835 0.00004 0.00000 -0.00050 -0.00050 -2.90885 D10 -0.00007 0.00003 0.00000 -0.00019 -0.00019 -0.00027 D11 1.02766 -0.00001 0.00000 -0.00128 -0.00128 1.02639 D12 3.00055 -0.00001 0.00000 -0.00112 -0.00112 2.99943 D13 -0.58027 0.00002 0.00000 -0.00198 -0.00199 -0.58226 D14 1.44935 0.00000 0.00000 -0.00008 -0.00009 1.44926 D15 -1.87918 0.00000 0.00000 -0.00160 -0.00159 -1.88077 D16 0.09371 0.00000 0.00000 -0.00144 -0.00144 0.09227 D17 2.79607 0.00002 0.00000 -0.00230 -0.00230 2.79377 D18 -1.45748 0.00001 0.00000 -0.00040 -0.00041 -1.45790 D19 -0.88988 0.00008 0.00000 0.00746 0.00746 -0.88242 D20 -3.02058 0.00008 0.00000 0.00702 0.00702 -3.01356 D21 -3.07114 0.00006 0.00000 0.00765 0.00765 -3.06349 D22 1.08134 0.00006 0.00000 0.00722 0.00722 1.08856 D23 -0.43310 0.00000 0.00000 -0.00678 -0.00677 -0.43987 D24 -1.78559 -0.00001 0.00000 -0.00798 -0.00798 -1.79357 D25 1.81917 -0.00007 0.00000 -0.00767 -0.00767 1.81150 D26 0.00543 0.00000 0.00000 -0.00567 -0.00568 -0.00025 D27 -1.34706 -0.00001 0.00000 -0.00688 -0.00688 -1.35394 D28 2.25770 -0.00007 0.00000 -0.00657 -0.00657 2.25112 D29 1.35561 0.00004 0.00000 -0.00333 -0.00333 1.35228 D30 0.00312 0.00004 0.00000 -0.00453 -0.00453 -0.00142 D31 -2.67531 -0.00003 0.00000 -0.00422 -0.00422 -2.67954 D32 -2.24575 -0.00001 0.00000 -0.00492 -0.00492 -2.25067 D33 2.68494 -0.00002 0.00000 -0.00613 -0.00612 2.67882 D34 0.00651 -0.00008 0.00000 -0.00582 -0.00581 0.00070 D35 2.01947 -0.00001 0.00000 0.00594 0.00593 2.02540 D36 -2.19428 0.00000 0.00000 0.00669 0.00669 -2.18759 D37 -0.26045 0.00004 0.00000 0.00782 0.00783 -0.25262 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.015563 0.001800 NO RMS Displacement 0.004101 0.001200 NO Predicted change in Energy=-3.550456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103687 0.024934 0.100071 2 6 0 -0.024630 -0.184926 1.447918 3 6 0 1.087099 -0.219463 2.288226 4 6 0 2.356353 -0.045632 1.802742 5 6 0 2.208220 1.956585 0.879286 6 6 0 1.110847 1.990372 0.049888 7 1 0 -0.998564 -0.108029 1.895177 8 1 0 0.925120 -0.167538 3.349153 9 1 0 0.957487 -0.339918 -0.433405 10 1 0 -0.771059 0.176970 -0.504768 11 1 0 3.181999 0.054172 2.482758 12 1 0 2.622173 -0.392745 0.825260 13 1 0 3.191133 1.856122 0.458871 14 1 0 2.169211 2.432285 1.837825 15 1 0 1.244107 1.917371 -1.013092 16 1 0 0.218716 2.492903 0.363222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370108 0.000000 3 C 2.411400 1.394006 0.000000 4 C 2.824636 2.411303 1.370007 0.000000 5 C 2.960998 3.145638 2.824396 2.209884 0.000000 6 C 2.209035 2.824132 3.145488 2.961265 1.375962 7 H 2.110697 1.074477 2.125299 3.356770 3.946914 8 H 3.356833 2.125329 1.074476 2.110610 3.501212 9 H 1.070836 2.127899 2.727377 2.654013 2.925991 10 H 1.074303 2.121581 3.377976 3.892924 3.736140 11 H 3.892821 3.377948 2.121633 1.074279 2.671805 12 H 2.653889 2.726987 2.127616 1.070803 2.386133 13 H 3.607535 3.935127 3.475853 2.473765 1.073760 14 H 3.616837 3.437261 2.899240 2.485221 1.070798 15 H 2.474067 3.476481 3.935659 3.608239 2.124182 16 H 2.484623 2.899406 3.437537 3.617439 2.124167 6 7 8 9 10 6 C 0.000000 7 H 3.501142 0.000000 8 H 3.946672 2.412084 0.000000 9 H 2.384815 3.049952 3.786622 0.000000 10 H 2.671636 2.427492 4.224738 1.805585 0.000000 11 H 3.735960 4.224769 2.427612 3.688871 4.956516 12 H 2.926526 3.786228 3.049711 2.087632 3.688844 13 H 2.124354 4.845041 4.193297 3.256981 4.409888 14 H 2.124180 4.060946 3.254375 3.783103 4.383990 15 H 1.073785 4.194025 4.845387 2.348093 2.710771 16 H 1.070801 3.254766 4.061125 3.034019 2.663945 11 12 13 14 15 11 H 0.000000 12 H 1.805668 0.000000 13 H 2.709838 2.348480 0.000000 14 H 2.664038 3.035005 1.810470 0.000000 15 H 4.409978 3.258104 2.441585 3.041164 0.000000 16 H 4.384164 3.783788 3.041366 2.445927 1.810222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426907 1.412500 0.493903 2 6 0 1.293476 0.697699 -0.290517 3 6 0 1.294255 -0.696306 -0.290630 4 6 0 0.428933 -1.412135 0.494051 5 6 0 -1.529490 -0.688768 -0.230456 6 6 0 -1.529992 0.687194 -0.230192 7 1 0 1.828803 1.207078 -1.070555 8 1 0 1.829928 -1.205006 -1.070872 9 1 0 0.122334 1.043882 1.452049 10 1 0 0.355690 2.478450 0.380743 11 1 0 0.358251 -2.478066 0.380605 12 1 0 0.124566 -1.043749 1.452316 13 1 0 -2.036854 -1.222057 0.551301 14 1 0 -1.423381 -1.223546 -1.152063 15 1 0 -2.038957 1.219527 0.551210 16 1 0 -1.424915 1.222380 -1.151685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463301 3.6238470 2.3546424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5602686731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.603208310 A.U. after 11 cycles Convg = 0.3240D-08 -V/T = 2.0018 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 0.000039179 0.000047888 -0.000077280 2 6 -0.000246472 0.000024530 -0.000181649 3 6 0.000198859 -0.000006946 0.000218229 4 6 0.000084715 0.000118538 -0.000058677 5 6 -0.000018264 -0.000155858 0.000058466 6 6 -0.000026289 0.000038621 -0.000032341 7 1 -0.000001983 -0.000007333 -0.000009754 8 1 -0.000002443 -0.000005655 0.000001615 9 1 -0.000038472 -0.000033621 0.000040266 10 1 0.000006963 0.000013645 0.000000560 11 1 0.000002032 -0.000025237 0.000008875 12 1 0.000005148 0.000009884 0.000007249 13 1 -0.000003220 0.000037519 -0.000006335 14 1 0.000011596 -0.000005390 0.000000487 15 1 -0.000011878 -0.000050755 0.000007138 16 1 0.000000530 0.000000169 0.000023151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246472 RMS 0.000073285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315011 RMS 0.000041008 Search for a saddle point. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05142 0.00338 0.01426 0.01616 0.01968 Eigenvalues --- 0.02167 0.02358 0.02486 0.02590 0.02771 Eigenvalues --- 0.02935 0.03491 0.03646 0.04314 0.05141 Eigenvalues --- 0.05987 0.07412 0.08147 0.08717 0.10620 Eigenvalues --- 0.11238 0.11845 0.12747 0.13354 0.14926 Eigenvalues --- 0.15767 0.19081 0.25230 0.29957 0.34434 Eigenvalues --- 0.35159 0.36034 0.36198 0.36403 0.37138 Eigenvalues --- 0.37181 0.40074 0.40357 0.40840 0.55658 Eigenvalues --- 0.60615 0.61536 Eigenvectors required to have negative eigenvalues: R8 R16 D1 D31 D33 1 0.39281 0.29530 -0.26458 -0.24536 0.24532 A32 D13 D5 A17 A30 1 0.23541 0.23465 0.22975 -0.17811 -0.17012 RFO step: Lambda0=4.450682583D-08 Lambda=-6.81741154D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057323 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58913 0.00000 0.00000 -0.00013 -0.00013 2.58900 R2 2.02359 -0.00005 0.00000 -0.00010 -0.00010 2.02349 R3 2.03014 0.00000 0.00000 -0.00002 -0.00002 2.03012 R4 2.63429 0.00032 0.00000 0.00125 0.00125 2.63553 R5 2.03047 0.00000 0.00000 -0.00002 -0.00002 2.03044 R6 2.58894 0.00006 0.00000 0.00001 0.00001 2.58895 R7 2.03047 0.00000 0.00000 -0.00001 -0.00001 2.03045 R8 4.17608 -0.00005 0.00000 0.00019 0.00019 4.17627 R9 2.03009 0.00000 0.00000 0.00002 0.00002 2.03012 R10 2.02352 -0.00001 0.00000 -0.00002 -0.00002 2.02350 R11 4.69639 -0.00004 0.00000 -0.00043 -0.00043 4.69596 R12 2.60019 0.00005 0.00000 -0.00012 -0.00012 2.60007 R13 4.50914 -0.00002 0.00000 -0.00062 -0.00062 4.50851 R14 2.02911 0.00000 0.00000 0.00001 0.00001 2.02913 R15 2.02351 0.00001 0.00000 -0.00001 -0.00001 2.02350 R16 4.50665 -0.00003 0.00000 0.00114 0.00114 4.50778 R17 2.02916 -0.00001 0.00000 -0.00004 -0.00004 2.02912 R18 2.02352 0.00001 0.00000 -0.00001 -0.00001 2.02351 A1 2.10898 0.00000 0.00000 -0.00040 -0.00040 2.10858 A2 2.09356 0.00001 0.00000 0.00027 0.00027 2.09383 A3 2.00088 -0.00001 0.00000 0.00018 0.00018 2.00106 A4 2.12012 0.00000 0.00000 -0.00016 -0.00016 2.11996 A5 2.07536 0.00000 0.00000 0.00022 0.00022 2.07557 A6 2.06432 0.00000 0.00000 -0.00007 -0.00007 2.06425 A7 2.12011 -0.00003 0.00000 0.00005 0.00005 2.12016 A8 2.06437 0.00001 0.00000 -0.00018 -0.00018 2.06419 A9 2.07537 0.00001 0.00000 0.00013 0.00013 2.07550 A10 1.77311 -0.00006 0.00000 -0.00002 -0.00002 1.77310 A11 2.09383 0.00000 0.00000 -0.00014 -0.00014 2.09370 A12 2.10870 0.00001 0.00000 0.00016 0.00016 2.10886 A13 1.62256 -0.00005 0.00000 0.00035 0.00035 1.62291 A14 1.80478 0.00004 0.00000 0.00050 0.00050 1.80528 A15 2.00111 0.00000 0.00000 -0.00005 -0.00005 2.00107 A16 1.52709 0.00003 0.00000 0.00014 0.00014 1.52723 A17 1.93348 0.00002 0.00000 -0.00048 -0.00048 1.93301 A18 1.90455 0.00002 0.00000 0.00044 0.00044 1.90499 A19 1.58828 0.00001 0.00000 0.00041 0.00041 1.58869 A20 1.72024 0.00002 0.00000 0.00079 0.00079 1.72103 A21 2.09018 -0.00002 0.00000 -0.00018 -0.00018 2.09000 A22 2.09396 0.00002 0.00000 0.00002 0.00002 2.09398 A23 1.30799 0.00000 0.00000 0.00000 0.00000 1.30800 A24 2.05328 0.00000 0.00000 -0.00040 -0.00040 2.05289 A25 2.01020 -0.00001 0.00000 -0.00008 -0.00008 2.01012 A26 1.72081 0.00004 0.00000 -0.00069 -0.00069 1.72011 A27 2.08986 -0.00001 0.00000 0.00030 0.00030 2.09016 A28 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A29 1.30874 -0.00004 0.00000 -0.00030 -0.00030 1.30844 A30 2.05364 -0.00002 0.00000 -0.00003 -0.00003 2.05360 A31 2.00973 0.00001 0.00000 0.00023 0.00023 2.00996 A32 1.17817 -0.00007 0.00000 -0.00035 -0.00035 1.17783 D1 0.58231 0.00004 0.00000 0.00005 0.00005 0.58236 D2 -2.79395 0.00003 0.00000 -0.00004 -0.00004 -2.79399 D3 -3.00001 0.00003 0.00000 0.00021 0.00021 -2.99980 D4 -0.09309 0.00002 0.00000 0.00012 0.00012 -0.09297 D5 -1.76417 0.00001 0.00000 -0.00007 -0.00007 -1.76424 D6 1.79622 0.00002 0.00000 -0.00025 -0.00025 1.79597 D7 -0.00050 0.00002 0.00000 0.00014 0.00014 -0.00036 D8 2.90809 0.00000 0.00000 0.00016 0.00016 2.90825 D9 -2.90885 0.00003 0.00000 0.00019 0.00019 -2.90866 D10 -0.00027 0.00001 0.00000 0.00021 0.00021 -0.00005 D11 1.02639 -0.00002 0.00000 -0.00040 -0.00040 1.02598 D12 2.99943 -0.00001 0.00000 0.00014 0.00014 2.99957 D13 -0.58226 -0.00001 0.00000 0.00007 0.00007 -0.58219 D14 1.44926 -0.00002 0.00000 -0.00021 -0.00021 1.44905 D15 -1.88077 -0.00001 0.00000 -0.00038 -0.00038 -1.88116 D16 0.09227 0.00000 0.00000 0.00016 0.00016 0.09243 D17 2.79377 0.00001 0.00000 0.00009 0.00009 2.79386 D18 -1.45790 0.00000 0.00000 -0.00019 -0.00019 -1.45809 D19 -0.88242 -0.00001 0.00000 0.00095 0.00095 -0.88147 D20 -3.01356 0.00000 0.00000 0.00087 0.00087 -3.01269 D21 -3.06349 0.00000 0.00000 0.00090 0.00090 -3.06259 D22 1.08856 0.00001 0.00000 0.00082 0.00082 1.08938 D23 -0.43987 0.00000 0.00000 -0.00060 -0.00060 -0.44048 D24 -1.79357 0.00002 0.00000 0.00011 0.00011 -1.79345 D25 1.81150 0.00001 0.00000 -0.00125 -0.00125 1.81025 D26 -0.00025 0.00000 0.00000 -0.00033 -0.00033 -0.00057 D27 -1.35394 0.00002 0.00000 0.00039 0.00039 -1.35355 D28 2.25112 0.00001 0.00000 -0.00097 -0.00097 2.25015 D29 1.35228 0.00001 0.00000 0.00011 0.00011 1.35239 D30 -0.00142 0.00003 0.00000 0.00083 0.00083 -0.00059 D31 -2.67954 0.00002 0.00000 -0.00053 -0.00053 -2.68007 D32 -2.25067 -0.00003 0.00000 -0.00050 -0.00050 -2.25117 D33 2.67882 -0.00001 0.00000 0.00022 0.00022 2.67904 D34 0.00070 -0.00002 0.00000 -0.00114 -0.00114 -0.00045 D35 2.02540 0.00005 0.00000 0.00109 0.00109 2.02649 D36 -2.18759 0.00003 0.00000 0.00155 0.00155 -2.18604 D37 -0.25262 0.00003 0.00000 0.00168 0.00168 -0.25094 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002177 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-3.186183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103770 0.024897 0.099780 2 6 0 -0.024939 -0.184865 1.447535 3 6 0 1.087211 -0.219446 2.288378 4 6 0 2.356556 -0.045595 1.803126 5 6 0 2.208314 1.956393 0.878949 6 6 0 1.110598 1.990704 0.050134 7 1 0 -0.998874 -0.107810 1.894734 8 1 0 0.924906 -0.167576 3.349250 9 1 0 0.957777 -0.340258 -0.433056 10 1 0 -0.770602 0.177207 -0.505510 11 1 0 3.182016 0.054034 2.483413 12 1 0 2.622689 -0.392546 0.825684 13 1 0 3.190938 1.855960 0.457835 14 1 0 2.170052 2.432152 1.837481 15 1 0 1.242955 1.917400 -1.012919 16 1 0 0.218533 2.492809 0.364316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370041 0.000000 3 C 2.411809 1.394665 0.000000 4 C 2.825137 2.411920 1.370011 0.000000 5 C 2.960892 3.145742 2.824471 2.209985 0.000000 6 C 2.209200 2.824053 3.145639 2.961741 1.375897 7 H 2.110757 1.074464 2.125833 3.357256 3.946999 8 H 3.357137 2.125800 1.074468 2.110687 3.501537 9 H 1.070784 2.127557 2.727187 2.654038 2.925714 10 H 1.074291 2.121673 3.378552 3.893399 3.735795 11 H 3.893348 3.378561 2.121565 1.074291 2.672335 12 H 2.654458 2.727593 2.127706 1.070792 2.385803 13 H 3.607159 3.935269 3.476186 2.474250 1.073767 14 H 3.617181 3.437851 2.899452 2.484994 1.070792 15 H 2.473339 3.475760 3.935597 3.608818 2.124289 16 H 2.484701 2.898721 3.436997 3.617294 2.124104 6 7 8 9 10 6 C 0.000000 7 H 3.500883 0.000000 8 H 3.946748 2.412492 0.000000 9 H 2.385416 3.049773 3.786388 0.000000 10 H 2.671408 2.427862 4.225257 1.805634 0.000000 11 H 3.736618 4.225231 2.427618 3.688970 4.957018 12 H 2.927077 3.786774 3.049830 2.087843 3.689325 13 H 2.124192 4.845162 4.194029 3.256388 4.409086 14 H 2.124130 4.061622 3.254907 3.783015 4.384270 15 H 1.073766 4.193056 4.845286 2.348315 2.709270 16 H 1.070794 3.253841 4.060350 3.034560 2.664019 11 12 13 14 15 11 H 0.000000 12 H 1.805643 0.000000 13 H 2.711086 2.348190 0.000000 14 H 2.663972 3.034391 1.810423 0.000000 15 H 4.410944 3.258830 2.441624 3.041259 0.000000 16 H 4.384112 3.783927 3.041302 2.445878 1.810335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426279 1.412720 0.494214 2 6 0 1.293127 0.698648 -0.290443 3 6 0 1.294550 -0.696016 -0.290746 4 6 0 0.429570 -1.412415 0.493799 5 6 0 -1.529261 -0.689218 -0.230080 6 6 0 -1.530266 0.686678 -0.230601 7 1 0 1.828098 1.208305 -1.070527 8 1 0 1.830538 -1.204186 -1.071106 9 1 0 0.122329 1.043382 1.452224 10 1 0 0.354088 2.478629 0.381398 11 1 0 0.359620 -2.478386 0.380150 12 1 0 0.124857 -1.044460 1.452107 13 1 0 -2.036663 -1.222082 0.551952 14 1 0 -1.423315 -1.224502 -1.151406 15 1 0 -2.038858 1.219541 0.550658 16 1 0 -1.424689 1.221376 -1.152312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450563 3.6238613 2.3543284 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5464878607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.603208485 A.U. after 9 cycles Convg = 0.9855D-08 -V/T = 2.0018 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 -0.000001427 -0.000047908 0.000035813 2 6 0.000150288 0.000022680 0.000071309 3 6 -0.000120274 -0.000005810 -0.000114023 4 6 -0.000036535 0.000004597 -0.000000485 5 6 -0.000010751 0.000022946 -0.000033368 6 6 0.000024465 0.000006856 0.000020660 7 1 0.000000199 0.000000945 0.000000656 8 1 0.000000221 0.000003255 0.000000345 9 1 0.000000533 0.000006643 -0.000012965 10 1 -0.000004240 -0.000000888 0.000008270 11 1 0.000000172 0.000001772 -0.000002590 12 1 -0.000010822 0.000008310 -0.000001464 13 1 0.000002320 -0.000001417 0.000013060 14 1 0.000001175 -0.000013455 0.000007153 15 1 0.000007363 -0.000012186 0.000003551 16 1 -0.000002687 0.000003659 0.000004078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150288 RMS 0.000036693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177829 RMS 0.000021436 Search for a saddle point. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05872 -0.00165 0.01437 0.01520 0.01927 Eigenvalues --- 0.02156 0.02331 0.02448 0.02590 0.02745 Eigenvalues --- 0.02944 0.03562 0.03703 0.04354 0.05229 Eigenvalues --- 0.05997 0.07429 0.08178 0.08703 0.10637 Eigenvalues --- 0.11244 0.11866 0.12767 0.13297 0.15008 Eigenvalues --- 0.15823 0.19071 0.25280 0.29951 0.34723 Eigenvalues --- 0.35348 0.36042 0.36209 0.37126 0.37171 Eigenvalues --- 0.37804 0.40073 0.40367 0.40877 0.55789 Eigenvalues --- 0.60841 0.61681 Eigenvectors required to have negative eigenvalues: R8 R16 D1 D31 D33 1 0.40479 0.31360 -0.26013 -0.25578 0.24426 D13 D5 A32 A17 D28 1 0.23267 0.22583 0.21834 -0.18285 -0.17444 RFO step: Lambda0=4.678317417D-09 Lambda=-1.64910394D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10159279 RMS(Int)= 0.00793403 Iteration 2 RMS(Cart)= 0.01079295 RMS(Int)= 0.00258391 Iteration 3 RMS(Cart)= 0.00008197 RMS(Int)= 0.00258306 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00258306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58900 -0.00004 0.00000 0.00734 0.00902 2.59802 R2 2.02349 0.00000 0.00000 0.00331 0.00390 2.02739 R3 2.03012 0.00000 0.00000 -0.00104 -0.00104 2.02908 R4 2.63553 -0.00018 0.00000 -0.05100 -0.05007 2.58547 R5 2.03044 0.00000 0.00000 0.00074 0.00074 2.03118 R6 2.58895 -0.00003 0.00000 0.00704 0.00632 2.59526 R7 2.03045 0.00000 0.00000 0.00052 0.00052 2.03097 R8 4.17627 -0.00001 0.00000 -0.01455 -0.02046 4.15581 R9 2.03012 0.00000 0.00000 -0.00084 -0.00084 2.02928 R10 2.02350 0.00000 0.00000 -0.00227 -0.00103 2.02248 R11 4.69596 0.00000 0.00000 -0.09818 -0.09538 4.60058 R12 2.60007 -0.00004 0.00000 0.00856 0.00784 2.60790 R13 4.50851 -0.00001 0.00000 -0.01777 -0.01764 4.49088 R14 2.02913 0.00000 0.00000 0.00073 0.00073 2.02986 R15 2.02350 0.00000 0.00000 0.00145 0.00292 2.02642 R16 4.50778 0.00001 0.00000 0.03156 0.03186 4.53965 R17 2.02912 0.00000 0.00000 -0.00227 -0.00227 2.02685 R18 2.02351 0.00001 0.00000 0.00020 0.00020 2.02371 A1 2.10858 0.00001 0.00000 -0.01763 -0.01326 2.09531 A2 2.09383 -0.00001 0.00000 -0.00290 -0.00352 2.09031 A3 2.00106 0.00001 0.00000 0.01167 0.00883 2.00989 A4 2.11996 0.00001 0.00000 -0.00227 -0.00253 2.11743 A5 2.07557 -0.00001 0.00000 -0.00084 -0.00117 2.07441 A6 2.06425 -0.00001 0.00000 0.00505 0.00496 2.06921 A7 2.12016 0.00000 0.00000 -0.00480 -0.00726 2.11290 A8 2.06419 0.00000 0.00000 0.00708 0.00753 2.07172 A9 2.07550 0.00000 0.00000 -0.00125 0.00050 2.07600 A10 1.77310 0.00001 0.00000 0.03311 0.02917 1.80227 A11 2.09370 0.00000 0.00000 -0.00667 -0.00537 2.08832 A12 2.10886 0.00000 0.00000 -0.01489 -0.01521 2.09365 A13 1.62291 0.00001 0.00000 0.09313 0.09442 1.71733 A14 1.80528 -0.00001 0.00000 0.00154 0.00275 1.80803 A15 2.00107 0.00000 0.00000 0.00694 0.00545 2.00652 A16 1.52723 -0.00001 0.00000 -0.05850 -0.05622 1.47100 A17 1.93301 0.00000 0.00000 -0.00684 -0.01084 1.92216 A18 1.90499 -0.00002 0.00000 -0.00685 -0.01393 1.89106 A19 1.58869 0.00000 0.00000 0.07112 0.07024 1.65892 A20 1.72103 -0.00002 0.00000 0.06642 0.06357 1.78461 A21 2.09000 0.00001 0.00000 0.00429 0.00545 2.09545 A22 2.09398 0.00000 0.00000 -0.00702 -0.00587 2.08811 A23 1.30800 0.00000 0.00000 0.01105 0.01330 1.32129 A24 2.05289 0.00000 0.00000 -0.06307 -0.06421 1.98868 A25 2.01012 0.00000 0.00000 -0.00434 -0.00569 2.00443 A26 1.72011 -0.00001 0.00000 -0.09079 -0.09847 1.62164 A27 2.09016 0.00000 0.00000 0.01298 0.01336 2.10352 A28 2.09393 -0.00001 0.00000 -0.02006 -0.01809 2.07585 A29 1.30844 0.00000 0.00000 0.03090 0.03699 1.34544 A30 2.05360 0.00001 0.00000 0.06513 0.06470 2.11830 A31 2.00996 0.00001 0.00000 0.01351 0.01175 2.02171 A32 1.17783 0.00001 0.00000 -0.05038 -0.05103 1.12680 D1 0.58236 -0.00002 0.00000 -0.00840 -0.00676 0.57560 D2 -2.79399 -0.00001 0.00000 0.00187 0.00026 -2.79374 D3 -2.99980 -0.00001 0.00000 -0.02872 -0.02475 -3.02455 D4 -0.09297 0.00000 0.00000 -0.01844 -0.01773 -0.11071 D5 -1.76424 0.00000 0.00000 0.00944 0.01609 -1.74815 D6 1.79597 0.00000 0.00000 0.03174 0.03591 1.83188 D7 -0.00036 0.00001 0.00000 -0.00833 -0.01157 -0.01193 D8 2.90825 0.00001 0.00000 -0.00340 -0.00761 2.90064 D9 -2.90866 0.00000 0.00000 -0.01778 -0.01777 -2.92643 D10 -0.00005 0.00000 0.00000 -0.01285 -0.01381 -0.01386 D11 1.02598 0.00001 0.00000 -0.02728 -0.02868 0.99730 D12 2.99957 0.00001 0.00000 -0.00485 -0.00681 2.99276 D13 -0.58219 0.00000 0.00000 -0.04146 -0.04301 -0.62519 D14 1.44905 0.00001 0.00000 0.00939 0.00478 1.45383 D15 -1.88116 0.00001 0.00000 -0.03331 -0.03356 -1.91472 D16 0.09243 0.00000 0.00000 -0.01088 -0.01169 0.08074 D17 2.79386 0.00000 0.00000 -0.04749 -0.04789 2.74597 D18 -1.45809 0.00001 0.00000 0.00336 -0.00010 -1.45819 D19 -0.88147 0.00001 0.00000 0.19631 0.19793 -0.68354 D20 -3.01269 0.00000 0.00000 0.16333 0.16504 -2.84765 D21 -3.06259 0.00000 0.00000 0.18866 0.18962 -2.87297 D22 1.08938 -0.00001 0.00000 0.15569 0.15673 1.24611 D23 -0.44048 0.00000 0.00000 -0.18325 -0.17823 -0.61871 D24 -1.79345 0.00000 0.00000 -0.16907 -0.16425 -1.95770 D25 1.81025 0.00000 0.00000 -0.18827 -0.18466 1.62559 D26 -0.00057 0.00000 0.00000 -0.14633 -0.14732 -0.14790 D27 -1.35355 0.00000 0.00000 -0.13216 -0.13334 -1.48689 D28 2.25015 0.00000 0.00000 -0.15136 -0.15375 2.09640 D29 1.35239 -0.00001 0.00000 -0.09683 -0.09655 1.25584 D30 -0.00059 0.00000 0.00000 -0.08265 -0.08257 -0.08315 D31 -2.68007 -0.00001 0.00000 -0.10185 -0.10298 -2.78305 D32 -2.25117 0.00001 0.00000 -0.11518 -0.11270 -2.36387 D33 2.67904 0.00001 0.00000 -0.10101 -0.09872 2.58032 D34 -0.00045 0.00001 0.00000 -0.12021 -0.11913 -0.11958 D35 2.02649 -0.00002 0.00000 0.18841 0.18514 2.21164 D36 -2.18604 -0.00001 0.00000 0.22294 0.22055 -1.96549 D37 -0.25094 -0.00001 0.00000 0.24671 0.25022 -0.00072 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.449887 0.001800 NO RMS Displacement 0.106993 0.001200 NO Predicted change in Energy=-4.651164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172778 0.021112 0.066792 2 6 0 -0.014538 -0.178777 1.414038 3 6 0 1.040908 -0.192364 2.284519 4 6 0 2.328688 -0.020143 1.839477 5 6 0 2.251084 1.921268 0.809332 6 6 0 1.055683 2.002256 0.124513 7 1 0 -1.009997 -0.115008 1.814423 8 1 0 0.841541 -0.125874 3.338516 9 1 0 1.062981 -0.339512 -0.411215 10 1 0 -0.677808 0.134842 -0.578570 11 1 0 3.124375 0.102830 2.550046 12 1 0 2.625868 -0.423938 0.893926 13 1 0 3.170452 1.780042 0.272097 14 1 0 2.353835 2.412846 1.756803 15 1 0 1.041163 2.001698 -0.947952 16 1 0 0.214890 2.462182 0.602386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374815 0.000000 3 C 2.391137 1.368169 0.000000 4 C 2.791426 2.386811 1.373353 0.000000 5 C 2.912269 3.147841 2.847480 2.199159 0.000000 6 C 2.169743 2.750483 3.079319 2.941385 1.380043 7 H 2.114639 1.074855 2.105513 3.340126 3.973823 8 H 3.342607 2.106961 1.074745 2.114215 3.546036 9 H 1.072848 2.125661 2.699837 2.601850 2.830627 10 H 1.073743 2.123387 3.355343 3.861346 3.700811 11 H 3.858128 3.350013 2.120962 1.073848 2.664478 12 H 2.626761 2.702289 2.121197 1.070249 2.376470 13 H 3.481671 3.909625 3.532023 2.530991 1.074153 14 H 3.651512 3.527491 2.964689 2.434523 1.072337 15 H 2.388831 3.383485 3.906760 3.676319 2.135046 16 H 2.499491 2.772379 3.249383 3.487187 2.116955 6 7 8 9 10 6 C 0.000000 7 H 3.406704 0.000000 8 H 3.860649 2.398159 0.000000 9 H 2.402277 3.049771 3.762334 0.000000 10 H 2.643209 2.428825 4.209508 1.812006 0.000000 11 H 3.710865 4.204952 2.425968 3.635117 4.924009 12 H 2.990635 3.763278 3.041165 2.037925 3.659885 13 H 2.131528 4.842121 4.296425 3.066082 4.270764 14 H 2.125595 4.208174 3.351708 3.733910 4.453553 15 H 1.072563 4.039605 4.789594 2.402046 2.564460 16 H 1.070900 3.100208 3.818001 3.097763 2.758275 11 12 13 14 15 11 H 0.000000 12 H 1.807962 0.000000 13 H 2.829173 2.353884 0.000000 14 H 2.561082 2.977566 1.808772 0.000000 15 H 4.492378 3.433294 2.464046 3.034444 0.000000 16 H 4.221970 3.771936 3.051189 2.431090 1.816128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414682 -1.370257 0.543288 2 6 0 -1.287076 -0.681158 -0.265531 3 6 0 -1.281722 0.686094 -0.315313 4 6 0 -0.411712 1.419721 0.453435 5 6 0 1.560651 0.655056 -0.147706 6 6 0 1.462680 -0.710480 -0.321576 7 1 0 -1.832791 -1.220590 -1.018207 8 1 0 -1.811874 1.175652 -1.111774 9 1 0 -0.106488 -0.950863 1.481439 10 1 0 -0.365510 -2.441228 0.483898 11 1 0 -0.329575 2.479159 0.298538 12 1 0 -0.156398 1.085981 1.437745 13 1 0 2.080007 1.053106 0.704133 14 1 0 1.535691 1.301675 -1.002790 15 1 0 1.965977 -1.382139 0.346224 16 1 0 1.252123 -1.094609 -1.298786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5107433 3.6750843 2.4058627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8816851351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.601727353 A.U. after 14 cycles Convg = 0.7696D-08 -V/T = 2.0016 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 0.002364405 0.007168390 -0.001380015 2 6 -0.015256993 -0.002786640 -0.005826219 3 6 0.009356654 0.000314304 0.012897945 4 6 0.005380650 0.005271637 -0.003630811 5 6 0.002306848 -0.005106804 0.009682801 6 6 -0.004632253 -0.009712695 -0.003677477 7 1 -0.000284527 -0.000349519 -0.000701144 8 1 0.000236089 -0.000020525 -0.000018667 9 1 -0.002174425 0.000520094 -0.001221087 10 1 0.000005577 -0.000188534 -0.000616844 11 1 0.000781491 -0.000556355 -0.000466276 12 1 0.001760046 -0.000618633 -0.000045132 13 1 -0.000502921 0.000176531 -0.000659255 14 1 -0.000113277 0.001002144 -0.001448195 15 1 0.001080764 0.003126794 -0.000627374 16 1 -0.000308128 0.001759811 -0.002262251 ------------------------------------------------------------------- Cartesian Forces: Max 0.015256993 RMS 0.004442990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018078453 RMS 0.002524892 Search for a saddle point. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05946 0.00382 0.01436 0.01526 0.01926 Eigenvalues --- 0.02149 0.02346 0.02449 0.02591 0.02760 Eigenvalues --- 0.02934 0.03563 0.03704 0.04338 0.05254 Eigenvalues --- 0.05977 0.07384 0.08149 0.08702 0.10506 Eigenvalues --- 0.11118 0.11829 0.12705 0.13291 0.14990 Eigenvalues --- 0.15824 0.19069 0.25156 0.30001 0.34788 Eigenvalues --- 0.35411 0.36053 0.36221 0.37125 0.37172 Eigenvalues --- 0.38102 0.40074 0.40368 0.40888 0.55639 Eigenvalues --- 0.60892 0.61849 Eigenvectors required to have negative eigenvalues: R8 R16 D33 D1 D13 1 -0.40238 -0.30467 -0.26221 0.25582 -0.24055 A32 D31 D5 A17 D17 1 -0.23200 0.22908 -0.21386 0.17635 -0.17104 RFO step: Lambda0=8.041771729D-04 Lambda=-2.94500411D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06649875 RMS(Int)= 0.00272447 Iteration 2 RMS(Cart)= 0.00305942 RMS(Int)= 0.00107141 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00107140 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59802 0.00463 0.00000 -0.00977 -0.00904 2.58898 R2 2.02739 0.00081 0.00000 -0.00427 -0.00371 2.02368 R3 2.02908 0.00035 0.00000 0.00124 0.00124 2.03032 R4 2.58547 0.01808 0.00000 0.05399 0.05416 2.63963 R5 2.03118 -0.00002 0.00000 -0.00081 -0.00081 2.03037 R6 2.59526 0.00543 0.00000 -0.00498 -0.00553 2.58973 R7 2.03097 -0.00006 0.00000 -0.00041 -0.00041 2.03056 R8 4.15581 -0.00283 0.00000 0.03775 0.03585 4.19166 R9 2.02928 0.00021 0.00000 0.00085 0.00085 2.03012 R10 2.02248 0.00040 0.00000 0.00034 0.00064 2.02312 R11 4.60058 -0.00154 0.00000 0.06024 0.06135 4.66193 R12 2.60790 0.00670 0.00000 -0.00956 -0.00969 2.59822 R13 4.49088 -0.00071 0.00000 0.01085 0.01082 4.50170 R14 2.02986 -0.00012 0.00000 -0.00095 -0.00095 2.02891 R15 2.02642 0.00006 0.00000 -0.00499 -0.00461 2.02182 R16 4.53965 -0.00401 0.00000 -0.01832 -0.01837 4.52128 R17 2.02685 0.00061 0.00000 0.00252 0.00252 2.02937 R18 2.02371 -0.00001 0.00000 -0.00017 -0.00017 2.02353 A1 2.09531 -0.00095 0.00000 0.01069 0.01322 2.10854 A2 2.09031 0.00083 0.00000 0.00298 0.00235 2.09266 A3 2.00989 -0.00061 0.00000 -0.00633 -0.00788 2.00201 A4 2.11743 -0.00141 0.00000 0.00305 0.00309 2.12052 A5 2.07441 -0.00007 0.00000 0.00102 0.00083 2.07523 A6 2.06921 0.00119 0.00000 -0.00428 -0.00439 2.06483 A7 2.11290 0.00031 0.00000 0.01238 0.01117 2.12407 A8 2.07172 -0.00024 0.00000 -0.01043 -0.01013 2.06160 A9 2.07600 -0.00023 0.00000 -0.00119 -0.00038 2.07562 A10 1.80227 -0.00205 0.00000 -0.01991 -0.02119 1.78108 A11 2.08832 -0.00008 0.00000 0.00205 0.00255 2.09088 A12 2.09365 0.00103 0.00000 0.01516 0.01486 2.10851 A13 1.71733 -0.00234 0.00000 -0.05704 -0.05648 1.66085 A14 1.80803 0.00119 0.00000 0.00109 0.00164 1.80967 A15 2.00652 -0.00089 0.00000 -0.00235 -0.00313 2.00339 A16 1.47100 0.00117 0.00000 0.03291 0.03361 1.50462 A17 1.92216 0.00103 0.00000 -0.00454 -0.00577 1.91639 A18 1.89106 0.00203 0.00000 0.02150 0.01883 1.90989 A19 1.65892 -0.00041 0.00000 -0.05150 -0.05180 1.60712 A20 1.78461 0.00133 0.00000 -0.02478 -0.02588 1.75872 A21 2.09545 -0.00191 0.00000 -0.01108 -0.01039 2.08506 A22 2.08811 0.00044 0.00000 0.00900 0.00938 2.09749 A23 1.32129 -0.00074 0.00000 -0.02418 -0.02377 1.29752 A24 1.98868 0.00070 0.00000 0.02912 0.02882 2.01749 A25 2.00443 0.00054 0.00000 0.00921 0.00840 2.01282 A26 1.62164 0.00252 0.00000 0.06659 0.06356 1.68520 A27 2.10352 -0.00091 0.00000 -0.00959 -0.00967 2.09385 A28 2.07585 0.00054 0.00000 0.01611 0.01741 2.09325 A29 1.34544 0.00008 0.00000 -0.02203 -0.01941 1.32603 A30 2.11830 -0.00119 0.00000 -0.05493 -0.05538 2.06292 A31 2.02171 -0.00051 0.00000 -0.00742 -0.00838 2.01334 A32 1.12680 -0.00151 0.00000 0.04574 0.04521 1.17201 D1 0.57560 0.00290 0.00000 -0.00315 -0.00245 0.57316 D2 -2.79374 0.00158 0.00000 -0.00474 -0.00541 -2.79915 D3 -3.02455 0.00093 0.00000 0.01334 0.01507 -3.00948 D4 -0.11071 -0.00039 0.00000 0.01174 0.01211 -0.09860 D5 -1.74815 -0.00059 0.00000 -0.00775 -0.00492 -1.75307 D6 1.83188 0.00093 0.00000 -0.02560 -0.02381 1.80807 D7 -0.01193 -0.00077 0.00000 0.00361 0.00226 -0.00967 D8 2.90064 -0.00162 0.00000 0.00720 0.00547 2.90611 D9 -2.92643 0.00071 0.00000 0.00453 0.00455 -2.92188 D10 -0.01386 -0.00015 0.00000 0.00812 0.00776 -0.00610 D11 0.99730 -0.00126 0.00000 0.01554 0.01474 1.01204 D12 2.99276 -0.00130 0.00000 0.00341 0.00271 2.99548 D13 -0.62519 -0.00139 0.00000 0.03784 0.03727 -0.58792 D14 1.45383 -0.00133 0.00000 -0.00275 -0.00434 1.44949 D15 -1.91472 -0.00041 0.00000 0.01312 0.01274 -1.90198 D16 0.08074 -0.00045 0.00000 0.00099 0.00071 0.08145 D17 2.74597 -0.00054 0.00000 0.03541 0.03527 2.78124 D18 -1.45819 -0.00047 0.00000 -0.00517 -0.00634 -1.46453 D19 -0.68354 -0.00213 0.00000 -0.11478 -0.11405 -0.79759 D20 -2.84765 -0.00051 0.00000 -0.08597 -0.08496 -2.93261 D21 -2.87297 -0.00164 0.00000 -0.10834 -0.10799 -2.98095 D22 1.24611 -0.00002 0.00000 -0.07954 -0.07889 1.16722 D23 -0.61871 0.00084 0.00000 0.10357 0.10555 -0.51316 D24 -1.95770 -0.00082 0.00000 0.08885 0.09076 -1.86694 D25 1.62559 0.00151 0.00000 0.09289 0.09441 1.72000 D26 -0.14790 0.00112 0.00000 0.09063 0.09034 -0.05755 D27 -1.48689 -0.00055 0.00000 0.07590 0.07556 -1.41133 D28 2.09640 0.00179 0.00000 0.07994 0.07921 2.17561 D29 1.25584 0.00075 0.00000 0.04755 0.04777 1.30362 D30 -0.08315 -0.00091 0.00000 0.03282 0.03299 -0.05016 D31 -2.78305 0.00143 0.00000 0.03686 0.03664 -2.74641 D32 -2.36387 -0.00130 0.00000 0.06681 0.06774 -2.29613 D33 2.58032 -0.00297 0.00000 0.05208 0.05296 2.63327 D34 -0.11958 -0.00063 0.00000 0.05612 0.05661 -0.06297 D35 2.21164 0.00024 0.00000 -0.11892 -0.11995 2.09169 D36 -1.96549 -0.00130 0.00000 -0.14284 -0.14362 -2.10912 D37 -0.00072 -0.00185 0.00000 -0.16426 -0.16191 -0.16263 Item Value Threshold Converged? Maximum Force 0.018078 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.282285 0.001800 NO RMS Displacement 0.065735 0.001200 NO Predicted change in Energy=-1.327730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120292 0.020523 0.085200 2 6 0 -0.026959 -0.187137 1.431372 3 6 0 1.073903 -0.210909 2.290834 4 6 0 2.352439 -0.039179 1.828315 5 6 0 2.227506 1.946894 0.848513 6 6 0 1.092733 2.004355 0.074313 7 1 0 -1.008738 -0.120588 1.862736 8 1 0 0.892038 -0.155776 3.348424 9 1 0 0.989172 -0.331654 -0.432312 10 1 0 -0.747332 0.155329 -0.533984 11 1 0 3.162037 0.071903 2.525684 12 1 0 2.638906 -0.399473 0.861732 13 1 0 3.183020 1.817581 0.376286 14 1 0 2.250770 2.425603 1.805060 15 1 0 1.171109 1.966476 -0.996050 16 1 0 0.211005 2.479513 0.453007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370031 0.000000 3 C 2.414075 1.396831 0.000000 4 C 2.832754 2.416814 1.370426 0.000000 5 C 2.955317 3.158548 2.840282 2.218132 0.000000 6 C 2.209378 2.810331 3.133802 2.973115 1.374916 7 H 2.110511 1.074427 2.128103 3.362339 3.971952 8 H 3.357872 2.126177 1.074528 2.111183 3.529058 9 H 1.070887 2.127610 2.727138 2.656026 2.892363 10 H 1.074399 2.121049 3.380921 3.902163 3.737735 11 H 3.900104 3.381466 2.120245 1.074296 2.683625 12 H 2.668860 2.734302 2.127703 1.070588 2.382197 13 H 3.562927 3.928875 3.496947 2.499162 1.073652 14 H 3.644347 3.486273 2.927829 2.466987 1.069900 15 H 2.461717 3.459161 3.943863 3.659950 2.125740 16 H 2.488000 2.850412 3.370545 3.580646 2.122825 6 7 8 9 10 6 C 0.000000 7 H 3.482818 0.000000 8 H 3.927626 2.412770 0.000000 9 H 2.392558 3.050154 3.786071 0.000000 10 H 2.678575 2.426671 4.225804 1.806360 0.000000 11 H 3.745078 4.227519 2.425207 3.692417 4.965048 12 H 2.964636 3.792768 3.048700 2.097802 3.704381 13 H 2.120229 4.851481 4.239851 3.175847 4.363409 14 H 2.124614 4.136521 3.300248 3.768279 4.428757 15 H 1.073897 4.156949 4.843169 2.373247 2.678465 16 H 1.070808 3.199318 3.973914 3.048277 2.700813 11 12 13 14 15 11 H 0.000000 12 H 1.806820 0.000000 13 H 2.769070 2.333891 0.000000 14 H 2.624806 3.003593 1.811126 0.000000 15 H 4.467193 3.347163 2.439930 3.036887 0.000000 16 H 4.336031 3.788182 3.045803 2.447774 1.812394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423105 -1.406619 0.511862 2 6 0 -1.292770 -0.703039 -0.279115 3 6 0 -1.293128 0.693629 -0.300401 4 6 0 -0.433049 1.425885 0.475572 5 6 0 1.545222 0.680937 -0.196443 6 6 0 1.517507 -0.691953 -0.265716 7 1 0 -1.834628 -1.224405 -1.046553 8 1 0 -1.831491 1.188006 -1.088035 9 1 0 -0.107693 -1.019709 1.459287 10 1 0 -0.360013 -2.475194 0.419656 11 1 0 -0.364155 2.489191 0.338664 12 1 0 -0.136362 1.077838 1.443559 13 1 0 2.047326 1.158316 0.623757 14 1 0 1.467832 1.266134 -1.088767 15 1 0 2.034857 -1.276828 0.471525 16 1 0 1.360271 -1.176385 -1.207646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4338277 3.6215616 2.3502929 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4188392975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.602998148 A.U. after 13 cycles Convg = 0.9835D-08 -V/T = 2.0018 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 -0.000423980 -0.001468568 0.001292687 2 6 0.001485150 -0.000415763 -0.000259608 3 6 0.000184875 -0.000076360 -0.000762346 4 6 -0.001960749 -0.001565598 0.000385465 5 6 -0.000798001 0.001306837 -0.000777547 6 6 0.000516683 -0.000233953 0.000151991 7 1 0.000075055 0.000183694 0.000115020 8 1 0.000092373 0.000364000 -0.000002589 9 1 -0.000019008 0.000374456 -0.000076921 10 1 0.000138475 0.000444698 -0.000037607 11 1 0.000178895 0.000104375 -0.000316333 12 1 0.000004393 0.000158319 -0.000229459 13 1 0.000392964 0.000404038 0.000286974 14 1 -0.000159057 -0.000044104 0.000600356 15 1 -0.000149811 -0.000580221 0.000249449 16 1 0.000441744 0.001044152 -0.000619531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960749 RMS 0.000653041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001522103 RMS 0.000371781 Search for a saddle point. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05963 0.00290 0.01445 0.01495 0.01939 Eigenvalues --- 0.02172 0.02392 0.02450 0.02594 0.02783 Eigenvalues --- 0.02959 0.03619 0.03724 0.04368 0.05329 Eigenvalues --- 0.06023 0.07441 0.08191 0.08712 0.10611 Eigenvalues --- 0.11231 0.11885 0.12768 0.13309 0.15041 Eigenvalues --- 0.15838 0.19091 0.25494 0.30035 0.34812 Eigenvalues --- 0.35441 0.36050 0.36222 0.37128 0.37173 Eigenvalues --- 0.38290 0.40077 0.40369 0.40919 0.55773 Eigenvalues --- 0.60970 0.62018 Eigenvectors required to have negative eigenvalues: R8 R16 D33 D1 D13 1 0.41729 0.30170 0.25878 -0.24733 0.24029 A32 D31 D5 A17 D17 1 0.22778 -0.22296 0.21161 -0.17794 0.17408 RFO step: Lambda0=1.875094003D-05 Lambda=-5.46965198D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04962565 RMS(Int)= 0.00161547 Iteration 2 RMS(Cart)= 0.00182489 RMS(Int)= 0.00053669 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00053669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 -0.00080 0.00000 0.00180 0.00188 2.59086 R2 2.02368 -0.00004 0.00000 0.00054 0.00029 2.02398 R3 2.03032 -0.00003 0.00000 -0.00063 -0.00063 2.02969 R4 2.63963 -0.00142 0.00000 -0.01502 -0.01484 2.62479 R5 2.03037 -0.00001 0.00000 0.00030 0.00030 2.03068 R6 2.58973 -0.00152 0.00000 -0.00144 -0.00133 2.58840 R7 2.03056 0.00000 0.00000 -0.00013 -0.00013 2.03043 R8 4.19166 0.00060 0.00000 -0.02167 -0.02324 4.16843 R9 2.03012 -0.00006 0.00000 -0.00022 -0.00022 2.02991 R10 2.02312 -0.00003 0.00000 -0.00040 0.00006 2.02318 R11 4.66193 0.00057 0.00000 0.03974 0.04019 4.70212 R12 2.59822 -0.00074 0.00000 0.00537 0.00519 2.60340 R13 4.50170 0.00005 0.00000 0.01128 0.01150 4.51320 R14 2.02891 0.00017 0.00000 0.00077 0.00077 2.02968 R15 2.02182 0.00022 0.00000 0.00280 0.00334 2.02516 R16 4.52128 0.00046 0.00000 -0.02109 -0.02078 4.50050 R17 2.02937 -0.00024 0.00000 -0.00144 -0.00144 2.02793 R18 2.02353 -0.00012 0.00000 0.00036 0.00036 2.02389 A1 2.10854 -0.00007 0.00000 -0.00260 -0.00275 2.10579 A2 2.09266 0.00014 0.00000 0.00341 0.00366 2.09632 A3 2.00201 0.00010 0.00000 -0.00137 -0.00136 2.00065 A4 2.12052 0.00013 0.00000 -0.00181 -0.00223 2.11829 A5 2.07523 0.00002 0.00000 0.00077 0.00087 2.07611 A6 2.06483 -0.00017 0.00000 -0.00066 -0.00048 2.06435 A7 2.12407 -0.00016 0.00000 -0.00829 -0.00870 2.11537 A8 2.06160 0.00022 0.00000 0.00545 0.00543 2.06703 A9 2.07562 -0.00006 0.00000 -0.00051 -0.00028 2.07534 A10 1.78108 0.00068 0.00000 -0.00466 -0.00567 1.77541 A11 2.09088 -0.00004 0.00000 0.00397 0.00420 2.09507 A12 2.10851 -0.00002 0.00000 -0.00111 -0.00083 2.10768 A13 1.66085 0.00049 0.00000 -0.04192 -0.04171 1.61914 A14 1.80967 -0.00044 0.00000 -0.01158 -0.01157 1.79809 A15 2.00339 0.00004 0.00000 -0.00280 -0.00320 2.00019 A16 1.50462 -0.00029 0.00000 0.02017 0.02096 1.52558 A17 1.91639 -0.00020 0.00000 0.02531 0.02404 1.94043 A18 1.90989 -0.00013 0.00000 -0.01080 -0.01235 1.89754 A19 1.60712 -0.00013 0.00000 -0.01721 -0.01717 1.58995 A20 1.75872 -0.00021 0.00000 -0.04890 -0.04938 1.70935 A21 2.08506 0.00020 0.00000 0.00976 0.00992 2.09498 A22 2.09749 -0.00007 0.00000 -0.00679 -0.00641 2.09108 A23 1.29752 0.00002 0.00000 0.01693 0.01806 1.31559 A24 2.01749 0.00000 0.00000 0.04434 0.04354 2.06103 A25 2.01282 0.00000 0.00000 -0.00477 -0.00505 2.00777 A26 1.68520 -0.00035 0.00000 0.04062 0.03902 1.72422 A27 2.09385 0.00024 0.00000 -0.00246 -0.00231 2.09154 A28 2.09325 -0.00011 0.00000 -0.00587 -0.00632 2.08693 A29 1.32603 0.00013 0.00000 -0.02054 -0.01973 1.30630 A30 2.06292 0.00041 0.00000 0.00821 0.00863 2.07154 A31 2.01334 -0.00016 0.00000 -0.00664 -0.00689 2.00644 A32 1.17201 0.00073 0.00000 -0.00174 -0.00164 1.17037 D1 0.57316 -0.00029 0.00000 0.01619 0.01636 0.58951 D2 -2.79915 -0.00041 0.00000 0.00755 0.00725 -2.79190 D3 -3.00948 0.00017 0.00000 0.01440 0.01487 -2.99461 D4 -0.09860 0.00005 0.00000 0.00577 0.00576 -0.09283 D5 -1.75307 -0.00014 0.00000 -0.02008 -0.01922 -1.77229 D6 1.80807 -0.00059 0.00000 -0.01956 -0.01903 1.78904 D7 -0.00967 -0.00012 0.00000 0.01191 0.01142 0.00175 D8 2.90611 -0.00011 0.00000 -0.00514 -0.00585 2.90026 D9 -2.92188 -0.00002 0.00000 0.02032 0.02029 -2.90159 D10 -0.00610 -0.00001 0.00000 0.00327 0.00302 -0.00308 D11 1.01204 0.00023 0.00000 0.01658 0.01677 1.02881 D12 2.99548 0.00015 0.00000 0.00068 0.00027 2.99574 D13 -0.58792 0.00012 0.00000 0.00017 -0.00008 -0.58800 D14 1.44949 0.00021 0.00000 0.00100 -0.00024 1.44924 D15 -1.90198 0.00019 0.00000 0.03302 0.03341 -1.86857 D16 0.08145 0.00011 0.00000 0.01712 0.01691 0.09836 D17 2.78124 0.00008 0.00000 0.01662 0.01656 2.79780 D18 -1.46453 0.00017 0.00000 0.01745 0.01640 -1.44814 D19 -0.79759 -0.00020 0.00000 -0.09707 -0.09675 -0.89434 D20 -2.93261 -0.00032 0.00000 -0.09729 -0.09711 -3.02971 D21 -2.98095 -0.00027 0.00000 -0.09441 -0.09404 -3.07499 D22 1.16722 -0.00039 0.00000 -0.09463 -0.09439 1.07282 D23 -0.51316 0.00027 0.00000 0.07979 0.08040 -0.43276 D24 -1.86694 0.00032 0.00000 0.08051 0.08137 -1.78557 D25 1.72000 0.00045 0.00000 0.12026 0.12076 1.84076 D26 -0.05755 0.00019 0.00000 0.06193 0.06135 0.00380 D27 -1.41133 0.00024 0.00000 0.06266 0.06231 -1.34902 D28 2.17561 0.00037 0.00000 0.10241 0.10171 2.27732 D29 1.30362 0.00012 0.00000 0.05588 0.05551 1.35912 D30 -0.05016 0.00017 0.00000 0.05660 0.05647 0.00631 D31 -2.74641 0.00030 0.00000 0.09635 0.09586 -2.65054 D32 -2.29613 0.00043 0.00000 0.05027 0.05044 -2.24569 D33 2.63327 0.00048 0.00000 0.05100 0.05140 2.68468 D34 -0.06297 0.00061 0.00000 0.09075 0.09080 0.02782 D35 2.09169 -0.00052 0.00000 -0.06776 -0.06819 2.02350 D36 -2.10912 -0.00020 0.00000 -0.07913 -0.07947 -2.18858 D37 -0.16263 -0.00035 0.00000 -0.09696 -0.09741 -0.26004 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.185442 0.001800 NO RMS Displacement 0.049588 0.001200 NO Predicted change in Energy=-3.090056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108316 0.026306 0.102638 2 6 0 -0.021923 -0.185872 1.450868 3 6 0 1.086328 -0.223077 2.287325 4 6 0 2.352600 -0.046844 1.795753 5 6 0 2.204687 1.956278 0.883976 6 6 0 1.109055 1.982326 0.049194 7 1 0 -0.995260 -0.103696 1.898754 8 1 0 0.928445 -0.165447 3.348556 9 1 0 0.960343 -0.346005 -0.428932 10 1 0 -0.763277 0.185970 -0.504361 11 1 0 3.182065 0.055043 2.470639 12 1 0 2.613869 -0.395763 0.817887 13 1 0 3.192332 1.864350 0.472016 14 1 0 2.155647 2.433166 1.842434 15 1 0 1.244783 1.904716 -1.012492 16 1 0 0.223889 2.502011 0.354876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371023 0.000000 3 C 2.406565 1.388980 0.000000 4 C 2.812259 2.403464 1.369724 0.000000 5 C 2.954666 3.141332 2.823066 2.205836 0.000000 6 C 2.197805 2.818667 3.142220 2.952016 1.377661 7 H 2.112064 1.074588 2.120908 3.349927 3.938646 8 H 3.353411 2.122461 1.074458 2.110327 3.493517 9 H 1.071043 2.127002 2.721954 2.641420 2.927905 10 H 1.074065 2.123862 3.373702 3.879873 3.724283 11 H 3.880230 3.370981 2.122043 1.074181 2.662228 12 H 2.639605 2.718845 2.126604 1.070620 2.388282 13 H 3.609155 3.936115 3.476773 2.471860 1.074060 14 H 3.607136 3.428483 2.897757 2.488256 1.071667 15 H 2.462416 3.470338 3.929554 3.594730 2.126186 16 H 2.491203 2.913131 3.450255 3.619972 2.121635 6 7 8 9 10 6 C 0.000000 7 H 3.492922 0.000000 8 H 3.940982 2.409644 0.000000 9 H 2.381564 3.049791 3.781936 0.000000 10 H 2.653101 2.431601 4.222604 1.805423 0.000000 11 H 3.724941 4.219277 2.428612 3.674833 4.943024 12 H 2.917303 3.778808 3.049259 2.071517 3.673128 13 H 2.129023 4.841975 4.185659 3.267897 4.406485 14 H 2.124693 4.045622 3.244567 3.783074 4.367774 15 H 1.073136 4.186510 4.837808 2.342476 2.691578 16 H 1.070996 3.264903 4.071100 3.044325 2.660231 11 12 13 14 15 11 H 0.000000 12 H 1.804899 0.000000 13 H 2.695958 2.358464 0.000000 14 H 2.665266 3.043436 1.810060 0.000000 15 H 4.393922 3.242975 2.449151 3.042949 0.000000 16 H 4.383481 3.784636 3.038419 2.439110 1.807949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417586 1.409401 0.492158 2 6 0 1.289763 0.699760 -0.292330 3 6 0 1.298789 -0.689188 -0.289480 4 6 0 0.433772 -1.402806 0.497056 5 6 0 -1.523726 -0.696258 -0.234175 6 6 0 -1.528048 0.681368 -0.225354 7 1 0 1.818022 1.210691 -1.076315 8 1 0 1.830440 -1.198916 -1.071775 9 1 0 0.122924 1.039771 1.453241 10 1 0 0.332928 2.473891 0.376787 11 1 0 0.362526 -2.469033 0.387743 12 1 0 0.131304 -1.031728 1.454679 13 1 0 -2.032378 -1.240395 0.539641 14 1 0 -1.412813 -1.222740 -1.160989 15 1 0 -2.035714 1.208674 0.559404 16 1 0 -1.446052 1.216117 -1.149667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4669882 3.6315934 2.3649327 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8500846253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.603166090 A.U. after 14 cycles Convg = 0.3971D-08 -V/T = 2.0018 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 0.000909672 0.002652608 -0.001500307 2 6 -0.003184567 0.000053938 -0.000068940 3 6 0.000458031 0.000563690 0.002063055 4 6 0.003076329 0.002575467 -0.000866048 5 6 0.000883050 -0.002653578 0.002145882 6 6 -0.001235169 -0.000603921 -0.000242830 7 1 -0.000109503 -0.000234302 -0.000262298 8 1 -0.000056944 -0.000513642 0.000020841 9 1 -0.000335651 -0.000248272 -0.000164696 10 1 -0.000327247 -0.000566179 0.000123552 11 1 0.000028950 -0.000410726 0.000185917 12 1 0.000235988 -0.000259382 -0.000027961 13 1 -0.000410347 -0.000151851 -0.000284192 14 1 0.000094208 0.000178930 -0.000667958 15 1 0.000602185 0.000443217 -0.000504791 16 1 -0.000628984 -0.000825998 0.000050774 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184567 RMS 0.001120815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003334368 RMS 0.000667858 Search for a saddle point. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05653 0.00373 0.01273 0.01456 0.01929 Eigenvalues --- 0.02034 0.02348 0.02451 0.02554 0.02817 Eigenvalues --- 0.02914 0.03595 0.03641 0.04392 0.05402 Eigenvalues --- 0.06028 0.07455 0.08228 0.08710 0.10616 Eigenvalues --- 0.11271 0.11865 0.12799 0.13311 0.14992 Eigenvalues --- 0.15813 0.19089 0.25547 0.29922 0.34760 Eigenvalues --- 0.35386 0.36039 0.36205 0.37127 0.37169 Eigenvalues --- 0.38485 0.40079 0.40373 0.40920 0.55823 Eigenvalues --- 0.60945 0.62192 Eigenvectors required to have negative eigenvalues: R8 R16 D1 D31 D33 1 0.39260 0.30044 -0.25883 -0.25031 0.24420 A32 D13 D5 A17 A30 1 0.23597 0.23309 0.22918 -0.18037 -0.17424 RFO step: Lambda0=6.565914570D-05 Lambda=-1.50509520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00783298 RMS(Int)= 0.00005563 Iteration 2 RMS(Cart)= 0.00005115 RMS(Int)= 0.00002520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59086 0.00138 0.00000 -0.00180 -0.00181 2.58905 R2 2.02398 0.00032 0.00000 -0.00040 -0.00042 2.02355 R3 2.02969 0.00011 0.00000 0.00041 0.00041 2.03010 R4 2.62479 0.00333 0.00000 0.00961 0.00962 2.63441 R5 2.03068 -0.00003 0.00000 -0.00022 -0.00022 2.03046 R6 2.58840 0.00247 0.00000 0.00055 0.00057 2.58898 R7 2.03043 0.00000 0.00000 0.00003 0.00003 2.03046 R8 4.16843 -0.00124 0.00000 0.00587 0.00584 4.17427 R9 2.02991 0.00010 0.00000 0.00019 0.00019 2.03010 R10 2.02318 0.00019 0.00000 0.00032 0.00033 2.02351 R11 4.70212 -0.00079 0.00000 -0.00585 -0.00586 4.69627 R12 2.60340 0.00167 0.00000 -0.00307 -0.00308 2.60033 R13 4.51320 -0.00017 0.00000 -0.00587 -0.00587 4.50733 R14 2.02968 -0.00026 0.00000 -0.00048 -0.00048 2.02920 R15 2.02516 -0.00014 0.00000 -0.00161 -0.00159 2.02356 R16 4.50050 -0.00124 0.00000 0.00688 0.00690 4.50740 R17 2.02793 0.00054 0.00000 0.00117 0.00117 2.02911 R18 2.02389 0.00013 0.00000 -0.00039 -0.00039 2.02350 A1 2.10579 -0.00011 0.00000 0.00295 0.00289 2.10867 A2 2.09632 -0.00025 0.00000 -0.00266 -0.00263 2.09369 A3 2.00065 0.00004 0.00000 0.00040 0.00043 2.00108 A4 2.11829 -0.00023 0.00000 0.00178 0.00175 2.12003 A5 2.07611 -0.00010 0.00000 -0.00070 -0.00069 2.07542 A6 2.06435 0.00033 0.00000 -0.00008 -0.00007 2.06428 A7 2.11537 0.00029 0.00000 0.00454 0.00453 2.11990 A8 2.06703 -0.00029 0.00000 -0.00254 -0.00256 2.06447 A9 2.07534 -0.00001 0.00000 0.00009 0.00008 2.07542 A10 1.77541 -0.00124 0.00000 -0.00162 -0.00163 1.77378 A11 2.09507 0.00012 0.00000 -0.00129 -0.00129 2.09379 A12 2.10768 0.00006 0.00000 0.00095 0.00096 2.10864 A13 1.61914 -0.00106 0.00000 0.00406 0.00406 1.62320 A14 1.79809 0.00079 0.00000 0.00668 0.00667 1.80476 A15 2.00019 -0.00015 0.00000 0.00078 0.00077 2.00097 A16 1.52558 0.00061 0.00000 0.00150 0.00153 1.52711 A17 1.94043 0.00047 0.00000 -0.00701 -0.00704 1.93340 A18 1.89754 0.00035 0.00000 0.00720 0.00716 1.90471 A19 1.58995 0.00003 0.00000 -0.00118 -0.00115 1.58880 A20 1.70935 0.00028 0.00000 0.01089 0.01089 1.72023 A21 2.09498 -0.00038 0.00000 -0.00495 -0.00494 2.09004 A22 2.09108 0.00011 0.00000 0.00268 0.00268 2.09376 A23 1.31559 -0.00014 0.00000 -0.00717 -0.00713 1.30846 A24 2.06103 0.00026 0.00000 -0.00670 -0.00674 2.05429 A25 2.00777 -0.00001 0.00000 0.00209 0.00209 2.00987 A26 1.72422 0.00075 0.00000 -0.00357 -0.00358 1.72064 A27 2.09154 -0.00064 0.00000 -0.00145 -0.00148 2.09005 A28 2.08693 0.00048 0.00000 0.00714 0.00702 2.09395 A29 1.30630 -0.00015 0.00000 0.00185 0.00185 1.30815 A30 2.07154 -0.00087 0.00000 -0.01787 -0.01782 2.05372 A31 2.00644 0.00013 0.00000 0.00345 0.00339 2.00983 A32 1.17037 -0.00117 0.00000 0.00770 0.00769 1.17806 D1 0.58951 0.00069 0.00000 -0.00663 -0.00664 0.58287 D2 -2.79190 0.00070 0.00000 -0.00182 -0.00183 -2.79373 D3 -2.99461 -0.00011 0.00000 -0.00475 -0.00476 -2.99937 D4 -0.09283 -0.00010 0.00000 0.00006 0.00005 -0.09278 D5 -1.77229 0.00009 0.00000 0.00779 0.00779 -1.76450 D6 1.78904 0.00091 0.00000 0.00678 0.00678 1.79582 D7 0.00175 0.00004 0.00000 -0.00189 -0.00189 -0.00015 D8 2.90026 0.00001 0.00000 0.00792 0.00791 2.90817 D9 -2.90159 0.00009 0.00000 -0.00659 -0.00659 -2.90818 D10 -0.00308 0.00006 0.00000 0.00323 0.00321 0.00013 D11 1.02881 -0.00039 0.00000 -0.00264 -0.00261 1.02620 D12 2.99574 -0.00024 0.00000 0.00393 0.00393 2.99967 D13 -0.58800 -0.00020 0.00000 0.00528 0.00528 -0.58272 D14 1.44924 -0.00034 0.00000 -0.00011 -0.00013 1.44911 D15 -1.86857 -0.00032 0.00000 -0.01214 -0.01212 -1.88069 D16 0.09836 -0.00017 0.00000 -0.00557 -0.00558 0.09278 D17 2.79780 -0.00013 0.00000 -0.00422 -0.00423 2.79358 D18 -1.44814 -0.00027 0.00000 -0.00961 -0.00964 -1.45778 D19 -0.89434 -0.00009 0.00000 0.01183 0.01183 -0.88251 D20 -3.02971 0.00022 0.00000 0.01597 0.01596 -3.01375 D21 -3.07499 -0.00001 0.00000 0.01118 0.01119 -3.06381 D22 1.07282 0.00030 0.00000 0.01531 0.01532 1.08814 D23 -0.43276 0.00004 0.00000 -0.00686 -0.00686 -0.43962 D24 -1.78557 -0.00018 0.00000 -0.00697 -0.00697 -1.79254 D25 1.84076 -0.00015 0.00000 -0.02900 -0.02903 1.81174 D26 0.00380 0.00013 0.00000 -0.00364 -0.00363 0.00017 D27 -1.34902 -0.00008 0.00000 -0.00375 -0.00374 -1.35275 D28 2.27732 -0.00006 0.00000 -0.02578 -0.02580 2.25152 D29 1.35912 0.00013 0.00000 -0.00588 -0.00590 1.35322 D30 0.00631 -0.00009 0.00000 -0.00600 -0.00601 0.00030 D31 -2.65054 -0.00006 0.00000 -0.02803 -0.02807 -2.67861 D32 -2.24569 -0.00053 0.00000 -0.00576 -0.00577 -2.25146 D33 2.68468 -0.00074 0.00000 -0.00588 -0.00587 2.67880 D34 0.02782 -0.00071 0.00000 -0.02791 -0.02794 -0.00011 D35 2.02350 0.00058 0.00000 0.00180 0.00182 2.02532 D36 -2.18858 -0.00025 0.00000 0.00115 0.00114 -2.18744 D37 -0.26004 -0.00010 0.00000 0.00750 0.00740 -0.25264 Item Value Threshold Converged? Maximum Force 0.003334 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.025218 0.001800 NO RMS Displacement 0.007827 0.001200 NO Predicted change in Energy=-4.274386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103828 0.024790 0.099880 2 6 0 -0.024800 -0.185354 1.447611 3 6 0 1.086834 -0.219760 2.288160 4 6 0 2.356014 -0.045073 1.802732 5 6 0 2.208239 1.956365 0.879820 6 6 0 1.111163 1.990409 0.049921 7 1 0 -0.998798 -0.108488 1.894727 8 1 0 0.924743 -0.168154 3.349083 9 1 0 0.957724 -0.340310 -0.433240 10 1 0 -0.770658 0.177326 -0.505169 11 1 0 3.181619 0.054616 2.482820 12 1 0 2.622048 -0.392008 0.825256 13 1 0 3.191350 1.856521 0.459607 14 1 0 2.168992 2.432786 1.838020 15 1 0 1.244581 1.916653 -1.012959 16 1 0 0.219021 2.493140 0.362865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370068 0.000000 3 C 2.411364 1.394072 0.000000 4 C 2.824346 2.411238 1.370027 0.000000 5 C 2.961053 3.145761 2.824268 2.208926 0.000000 6 C 2.209271 2.824517 3.145656 2.960606 1.376033 7 H 2.110693 1.074474 2.125331 3.356673 3.946991 8 H 3.356851 2.125446 1.074474 2.110661 3.501172 9 H 1.070819 2.127667 2.727127 2.653667 2.926197 10 H 1.074280 2.121601 3.377964 3.892550 3.735907 11 H 3.892569 3.377924 2.121627 1.074282 2.670904 12 H 2.653549 2.726873 2.127590 1.070793 2.385177 13 H 3.607968 3.935610 3.476138 2.473425 1.073804 14 H 3.617247 3.437993 2.899946 2.485157 1.070824 15 H 2.473636 3.476229 3.935293 3.607182 2.124341 16 H 2.484992 2.900078 3.437977 3.616971 2.124231 6 7 8 9 10 6 C 0.000000 7 H 3.501516 0.000000 8 H 3.946976 2.412203 0.000000 9 H 2.385213 3.049779 3.786383 0.000000 10 H 2.671450 2.427599 4.224808 1.805665 0.000000 11 H 3.735382 4.224730 2.427659 3.688507 4.956171 12 H 2.925719 3.786117 3.049698 2.087213 3.688445 13 H 2.124370 4.845428 4.193554 3.257657 4.409988 14 H 2.124146 4.061549 3.255205 3.783629 4.383967 15 H 1.073757 4.193875 4.845217 2.347817 2.710036 16 H 1.070789 3.255481 4.061777 3.034453 2.663821 11 12 13 14 15 11 H 0.000000 12 H 1.805579 0.000000 13 H 2.709308 2.348125 0.000000 14 H 2.663996 3.034866 1.810337 0.000000 15 H 4.409055 3.256741 2.441715 3.041218 0.000000 16 H 4.383788 3.783176 3.041279 2.445835 1.810249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428607 -1.412088 0.493716 2 6 0 -1.294531 -0.696281 -0.290429 3 6 0 -1.293619 0.697790 -0.290403 4 6 0 -0.426829 1.412257 0.493936 5 6 0 1.529992 0.687293 -0.230383 6 6 0 1.529334 -0.688740 -0.230237 7 1 0 -1.830434 -1.204894 -1.070566 8 1 0 -1.828908 1.207308 -1.070372 9 1 0 -0.123953 -1.043839 1.451959 10 1 0 -0.358122 -2.478024 0.380183 11 1 0 -0.354951 2.478146 0.380817 12 1 0 -0.122752 1.043374 1.452090 13 1 0 2.038447 1.219979 0.551137 14 1 0 1.425235 1.222067 -1.152179 15 1 0 2.037016 -1.221736 0.551510 16 1 0 1.423979 -1.223768 -1.151776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470062 3.6238907 2.3546855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5644382639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.603208500 A.U. after 13 cycles Convg = 0.8131D-08 -V/T = 2.0018 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 0.000080512 0.000133581 -0.000133397 2 6 -0.000181366 0.000063619 -0.000011825 3 6 0.000055836 0.000007594 0.000158852 4 6 0.000178797 0.000151061 -0.000091767 5 6 0.000030577 -0.000100118 0.000072042 6 6 -0.000090930 -0.000118440 -0.000019947 7 1 -0.000007688 -0.000018343 -0.000007420 8 1 -0.000007859 -0.000011806 -0.000003382 9 1 -0.000033573 -0.000021779 0.000002541 10 1 -0.000005449 -0.000019065 -0.000008990 11 1 0.000001657 -0.000021415 0.000012804 12 1 0.000008175 -0.000024366 0.000008643 13 1 -0.000029594 0.000000292 0.000001016 14 1 -0.000003101 -0.000025571 0.000005061 15 1 0.000013857 0.000003538 -0.000006063 16 1 -0.000009852 0.000001219 0.000021830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181366 RMS 0.000067105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000207689 RMS 0.000044907 Search for a saddle point. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05598 0.00363 0.01462 0.01504 0.01881 Eigenvalues --- 0.02080 0.02356 0.02461 0.02575 0.02773 Eigenvalues --- 0.02879 0.03588 0.03610 0.04419 0.05427 Eigenvalues --- 0.05939 0.07446 0.08252 0.08722 0.10643 Eigenvalues --- 0.11228 0.11910 0.12800 0.13260 0.15044 Eigenvalues --- 0.15833 0.19101 0.25621 0.29955 0.34775 Eigenvalues --- 0.35432 0.36043 0.36206 0.37128 0.37170 Eigenvalues --- 0.39039 0.40084 0.40382 0.40970 0.55834 Eigenvalues --- 0.61018 0.62343 Eigenvectors required to have negative eigenvalues: R8 R16 D33 D1 D31 1 0.41287 0.30602 0.25216 -0.24815 -0.24309 D13 A32 D5 A17 D32 1 0.23533 0.22733 0.21973 -0.17463 0.17132 RFO step: Lambda0=3.641422913D-07 Lambda=-4.88509787D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040283 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58905 0.00010 0.00000 -0.00008 -0.00008 2.58897 R2 2.02355 -0.00003 0.00000 -0.00007 -0.00007 2.02348 R3 2.03010 0.00001 0.00000 0.00002 0.00002 2.03012 R4 2.63441 0.00021 0.00000 0.00072 0.00072 2.63513 R5 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R6 2.58898 0.00012 0.00000 -0.00004 -0.00004 2.58894 R7 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R8 4.17427 -0.00008 0.00000 0.00136 0.00136 4.17562 R9 2.03010 0.00001 0.00000 0.00001 0.00001 2.03011 R10 2.02351 0.00000 0.00000 -0.00001 -0.00001 2.02349 R11 4.69627 -0.00007 0.00000 -0.00041 -0.00041 4.69586 R12 2.60033 0.00008 0.00000 -0.00026 -0.00027 2.60006 R13 4.50733 0.00001 0.00000 0.00066 0.00066 4.50799 R14 2.02920 -0.00003 0.00000 -0.00008 -0.00008 2.02912 R15 2.02356 0.00001 0.00000 -0.00005 -0.00005 2.02352 R16 4.50740 -0.00009 0.00000 0.00045 0.00045 4.50785 R17 2.02911 0.00001 0.00000 0.00001 0.00001 2.02912 R18 2.02350 0.00002 0.00000 0.00001 0.00001 2.02351 A1 2.10867 0.00001 0.00000 0.00013 0.00013 2.10880 A2 2.09369 0.00000 0.00000 0.00007 0.00007 2.09375 A3 2.00108 -0.00003 0.00000 -0.00007 -0.00007 2.00101 A4 2.12003 0.00000 0.00000 0.00004 0.00004 2.12008 A5 2.07542 0.00000 0.00000 0.00007 0.00007 2.07549 A6 2.06428 0.00000 0.00000 -0.00002 -0.00002 2.06426 A7 2.11990 -0.00001 0.00000 0.00018 0.00018 2.12008 A8 2.06447 -0.00001 0.00000 -0.00020 -0.00020 2.06427 A9 2.07542 0.00001 0.00000 0.00006 0.00006 2.07548 A10 1.77378 -0.00012 0.00000 -0.00054 -0.00054 1.77324 A11 2.09379 0.00001 0.00000 -0.00003 -0.00003 2.09375 A12 2.10864 0.00001 0.00000 0.00015 0.00015 2.10880 A13 1.62320 -0.00011 0.00000 -0.00040 -0.00040 1.62280 A14 1.80476 0.00006 0.00000 0.00042 0.00042 1.80518 A15 2.00097 -0.00001 0.00000 0.00007 0.00007 2.00104 A16 1.52711 0.00004 0.00000 0.00024 0.00024 1.52735 A17 1.93340 0.00005 0.00000 -0.00029 -0.00029 1.93311 A18 1.90471 0.00002 0.00000 0.00016 0.00016 1.90487 A19 1.58880 0.00000 0.00000 -0.00032 -0.00032 1.58848 A20 1.72023 0.00001 0.00000 0.00037 0.00037 1.72060 A21 2.09004 -0.00002 0.00000 0.00006 0.00006 2.09010 A22 2.09376 0.00002 0.00000 0.00021 0.00021 2.09397 A23 1.30846 0.00000 0.00000 -0.00042 -0.00042 1.30804 A24 2.05429 0.00000 0.00000 -0.00101 -0.00101 2.05328 A25 2.00987 -0.00001 0.00000 0.00019 0.00019 2.01006 A26 1.72064 0.00006 0.00000 -0.00011 -0.00011 1.72052 A27 2.09005 -0.00003 0.00000 0.00003 0.00003 2.09009 A28 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A29 1.30815 -0.00003 0.00000 -0.00005 -0.00005 1.30810 A30 2.05372 -0.00002 0.00000 -0.00033 -0.00033 2.05340 A31 2.00983 0.00002 0.00000 0.00021 0.00021 2.01004 A32 1.17806 -0.00014 0.00000 -0.00003 -0.00003 1.17804 D1 0.58287 0.00004 0.00000 -0.00069 -0.00069 0.58218 D2 -2.79373 0.00005 0.00000 -0.00025 -0.00025 -2.79398 D3 -2.99937 0.00000 0.00000 -0.00038 -0.00038 -2.99975 D4 -0.09278 0.00001 0.00000 0.00007 0.00007 -0.09272 D5 -1.76450 0.00001 0.00000 0.00048 0.00048 -1.76402 D6 1.79582 0.00004 0.00000 0.00015 0.00015 1.79597 D7 -0.00015 0.00003 0.00000 0.00017 0.00017 0.00002 D8 2.90817 0.00001 0.00000 0.00033 0.00033 2.90849 D9 -2.90818 0.00002 0.00000 -0.00029 -0.00029 -2.90847 D10 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00001 D11 1.02620 -0.00003 0.00000 -0.00013 -0.00013 1.02607 D12 2.99967 -0.00003 0.00000 -0.00001 -0.00001 2.99965 D13 -0.58272 -0.00001 0.00000 0.00051 0.00051 -0.58221 D14 1.44911 -0.00002 0.00000 -0.00006 -0.00006 1.44905 D15 -1.88069 0.00000 0.00000 -0.00026 -0.00026 -1.88095 D16 0.09278 -0.00001 0.00000 -0.00014 -0.00014 0.09263 D17 2.79358 0.00001 0.00000 0.00038 0.00038 2.79396 D18 -1.45778 0.00000 0.00000 -0.00019 -0.00019 -1.45797 D19 -0.88251 -0.00002 0.00000 0.00038 0.00038 -0.88213 D20 -3.01375 -0.00001 0.00000 0.00041 0.00041 -3.01335 D21 -3.06381 0.00000 0.00000 0.00047 0.00047 -3.06333 D22 1.08814 0.00001 0.00000 0.00050 0.00051 1.08864 D23 -0.43962 -0.00001 0.00000 -0.00031 -0.00031 -0.43992 D24 -1.79254 -0.00001 0.00000 -0.00019 -0.00019 -1.79273 D25 1.81174 0.00001 0.00000 -0.00084 -0.00084 1.81090 D26 0.00017 -0.00001 0.00000 -0.00028 -0.00028 -0.00012 D27 -1.35275 -0.00001 0.00000 -0.00017 -0.00017 -1.35292 D28 2.25152 0.00001 0.00000 -0.00082 -0.00082 2.25070 D29 1.35322 -0.00001 0.00000 -0.00057 -0.00057 1.35266 D30 0.00030 0.00000 0.00000 -0.00045 -0.00045 -0.00015 D31 -2.67861 0.00001 0.00000 -0.00110 -0.00110 -2.67971 D32 -2.25146 -0.00004 0.00000 0.00061 0.00061 -2.25086 D33 2.67880 -0.00003 0.00000 0.00072 0.00072 2.67952 D34 -0.00011 -0.00001 0.00000 0.00007 0.00007 -0.00004 D35 2.02532 0.00006 0.00000 0.00043 0.00043 2.02575 D36 -2.18744 0.00002 0.00000 0.00049 0.00049 -2.18696 D37 -0.25264 0.00002 0.00000 0.00073 0.00073 -0.25190 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-6.218256D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3941 -DE/DX = 0.0002 ! ! R5 R(2,7) 1.0745 -DE/DX = 0.0 ! ! R6 R(3,4) 1.37 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0745 -DE/DX = 0.0 ! ! R8 R(4,5) 2.2089 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0708 -DE/DX = 0.0 ! ! R11 R(4,14) 2.4852 -DE/DX = -0.0001 ! ! R12 R(5,6) 1.376 -DE/DX = 0.0001 ! ! R13 R(5,12) 2.3852 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0738 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0708 -DE/DX = 0.0 ! ! R16 R(6,9) 2.3852 -DE/DX = -0.0001 ! ! R17 R(6,15) 1.0738 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.8181 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.9594 -DE/DX = 0.0 ! ! A3 A(9,1,10) 114.6535 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.469 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.9125 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.2747 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4613 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.2853 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.9129 -DE/DX = 0.0 ! ! A10 A(3,4,5) 101.6301 -DE/DX = -0.0001 ! ! A11 A(3,4,11) 119.9651 -DE/DX = 0.0 ! ! A12 A(3,4,12) 120.8163 -DE/DX = 0.0 ! ! A13 A(3,4,14) 93.0028 -DE/DX = -0.0001 ! ! A14 A(5,4,11) 103.4051 -DE/DX = 0.0001 ! ! A15 A(11,4,12) 114.6469 -DE/DX = 0.0 ! ! A16 A(11,4,14) 87.4967 -DE/DX = 0.0 ! ! A17 A(12,4,14) 110.7754 -DE/DX = 0.0 ! ! A18 A(4,5,6) 109.1316 -DE/DX = 0.0 ! ! A19 A(4,5,13) 91.0317 -DE/DX = 0.0 ! ! A20 A(6,5,12) 98.5622 -DE/DX = 0.0 ! ! A21 A(6,5,13) 119.7503 -DE/DX = 0.0 ! ! A22 A(6,5,14) 119.9635 -DE/DX = 0.0 ! ! A23 A(12,5,13) 74.9692 -DE/DX = 0.0 ! ! A24 A(12,5,14) 117.7021 -DE/DX = 0.0 ! ! A25 A(13,5,14) 115.1568 -DE/DX = 0.0 ! ! A26 A(5,6,9) 98.5853 -DE/DX = 0.0001 ! ! A27 A(5,6,15) 119.7513 -DE/DX = 0.0 ! ! A28 A(5,6,16) 119.9744 -DE/DX = 0.0 ! ! A29 A(9,6,15) 74.9513 -DE/DX = 0.0 ! ! A30 A(9,6,16) 117.6697 -DE/DX = 0.0 ! ! A31 A(15,6,16) 115.155 -DE/DX = 0.0 ! ! A32 A(1,9,6) 67.498 -DE/DX = -0.0001 ! ! D1 D(9,1,2,3) 33.396 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -160.069 -DE/DX = 0.0001 ! ! D3 D(10,1,2,3) -171.8511 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) -5.3161 -DE/DX = 0.0 ! ! D5 D(2,1,9,6) -101.0982 -DE/DX = 0.0 ! ! D6 D(10,1,9,6) 102.8927 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0083 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 166.6257 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -166.6264 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0077 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 58.7969 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 171.8683 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) -33.3873 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 83.0281 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -107.7556 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 5.3157 -DE/DX = 0.0 ! ! D17 D(8,3,4,12) 160.0601 -DE/DX = 0.0 ! ! D18 D(8,3,4,14) -83.5244 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -50.5641 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) -172.6753 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -175.5432 -DE/DX = 0.0 ! ! D22 D(11,4,5,13) 62.3457 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) -25.1881 -DE/DX = 0.0 ! ! D24 D(4,5,6,15) -102.7047 -DE/DX = 0.0 ! ! D25 D(4,5,6,16) 103.8048 -DE/DX = 0.0 ! ! D26 D(12,5,6,9) 0.0095 -DE/DX = 0.0 ! ! D27 D(12,5,6,15) -77.5071 -DE/DX = 0.0 ! ! D28 D(12,5,6,16) 129.0025 -DE/DX = 0.0 ! ! D29 D(13,5,6,9) 77.5341 -DE/DX = 0.0 ! ! D30 D(13,5,6,15) 0.0175 -DE/DX = 0.0 ! ! D31 D(13,5,6,16) -153.473 -DE/DX = 0.0 ! ! D32 D(14,5,6,9) -128.9993 -DE/DX = 0.0 ! ! D33 D(14,5,6,15) 153.4841 -DE/DX = 0.0 ! ! D34 D(14,5,6,16) -0.0064 -DE/DX = 0.0 ! ! D35 D(5,6,9,1) 116.0426 -DE/DX = 0.0001 ! ! D36 D(15,6,9,1) -125.3314 -DE/DX = 0.0 ! ! D37 D(16,6,9,1) -14.475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103828 0.024790 0.099880 2 6 0 -0.024800 -0.185354 1.447611 3 6 0 1.086834 -0.219760 2.288160 4 6 0 2.356014 -0.045073 1.802732 5 6 0 2.208239 1.956365 0.879820 6 6 0 1.111163 1.990409 0.049921 7 1 0 -0.998798 -0.108488 1.894727 8 1 0 0.924743 -0.168154 3.349083 9 1 0 0.957724 -0.340310 -0.433240 10 1 0 -0.770658 0.177326 -0.505169 11 1 0 3.181619 0.054616 2.482820 12 1 0 2.622048 -0.392008 0.825256 13 1 0 3.191350 1.856521 0.459607 14 1 0 2.168992 2.432786 1.838020 15 1 0 1.244581 1.916653 -1.012959 16 1 0 0.219021 2.493140 0.362865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370068 0.000000 3 C 2.411364 1.394072 0.000000 4 C 2.824346 2.411238 1.370027 0.000000 5 C 2.961053 3.145761 2.824268 2.208926 0.000000 6 C 2.209271 2.824517 3.145656 2.960606 1.376033 7 H 2.110693 1.074474 2.125331 3.356673 3.946991 8 H 3.356851 2.125446 1.074474 2.110661 3.501172 9 H 1.070819 2.127667 2.727127 2.653667 2.926197 10 H 1.074280 2.121601 3.377964 3.892550 3.735907 11 H 3.892569 3.377924 2.121627 1.074282 2.670904 12 H 2.653549 2.726873 2.127590 1.070793 2.385177 13 H 3.607968 3.935610 3.476138 2.473425 1.073804 14 H 3.617247 3.437993 2.899946 2.485157 1.070824 15 H 2.473636 3.476229 3.935293 3.607182 2.124341 16 H 2.484992 2.900078 3.437977 3.616971 2.124231 6 7 8 9 10 6 C 0.000000 7 H 3.501516 0.000000 8 H 3.946976 2.412203 0.000000 9 H 2.385213 3.049779 3.786383 0.000000 10 H 2.671450 2.427599 4.224808 1.805665 0.000000 11 H 3.735382 4.224730 2.427659 3.688507 4.956171 12 H 2.925719 3.786117 3.049698 2.087213 3.688445 13 H 2.124370 4.845428 4.193554 3.257657 4.409988 14 H 2.124146 4.061549 3.255205 3.783629 4.383967 15 H 1.073757 4.193875 4.845217 2.347817 2.710036 16 H 1.070789 3.255481 4.061777 3.034453 2.663821 11 12 13 14 15 11 H 0.000000 12 H 1.805579 0.000000 13 H 2.709308 2.348125 0.000000 14 H 2.663996 3.034866 1.810337 0.000000 15 H 4.409055 3.256741 2.441715 3.041218 0.000000 16 H 4.383788 3.783176 3.041279 2.445835 1.810249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428607 -1.412088 0.493716 2 6 0 -1.294531 -0.696281 -0.290429 3 6 0 -1.293619 0.697790 -0.290403 4 6 0 -0.426829 1.412257 0.493936 5 6 0 1.529992 0.687293 -0.230383 6 6 0 1.529334 -0.688740 -0.230237 7 1 0 -1.830434 -1.204894 -1.070566 8 1 0 -1.828908 1.207308 -1.070372 9 1 0 -0.123953 -1.043839 1.451959 10 1 0 -0.358122 -2.478024 0.380183 11 1 0 -0.354951 2.478146 0.380817 12 1 0 -0.122752 1.043374 1.452090 13 1 0 2.038447 1.219979 0.551137 14 1 0 1.425235 1.222067 -1.152179 15 1 0 2.037016 -1.221736 0.551510 16 1 0 1.423979 -1.223768 -1.151776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470062 3.6238907 2.3546855 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17139 -11.16241 -11.16218 -11.15590 Alpha occ. eigenvalues -- -11.15550 -1.09759 -1.01490 -0.97889 -0.84880 Alpha occ. eigenvalues -- -0.79320 -0.71233 -0.67582 -0.63967 -0.59517 Alpha occ. eigenvalues -- -0.56719 -0.56493 -0.51449 -0.50045 -0.48107 Alpha occ. eigenvalues -- -0.47762 -0.30292 -0.30088 Alpha virt. eigenvalues -- 0.14249 0.17290 0.26625 0.28092 0.31643 Alpha virt. eigenvalues -- 0.32856 0.33399 0.33559 0.35655 0.39615 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44677 0.49570 0.53387 Alpha virt. eigenvalues -- 0.60238 0.66370 0.83956 0.88176 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00373 1.00716 1.02733 1.06616 Alpha virt. eigenvalues -- 1.08578 1.08642 1.10662 1.12715 1.18707 Alpha virt. eigenvalues -- 1.20808 1.30184 1.31991 1.32442 1.33319 Alpha virt. eigenvalues -- 1.37289 1.38080 1.39951 1.42614 1.44085 Alpha virt. eigenvalues -- 1.47233 1.52604 1.57264 1.63103 1.67554 Alpha virt. eigenvalues -- 1.78652 1.88031 1.92917 2.21332 2.29872 Alpha virt. eigenvalues -- 2.77343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308016 0.464605 -0.101990 -0.029769 -0.016165 0.057577 2 C 0.464605 5.237766 0.426932 -0.102028 -0.023487 -0.028642 3 C -0.101990 0.426932 5.237870 0.464577 -0.028679 -0.023507 4 C -0.029769 -0.102028 0.464577 5.308085 0.057561 -0.016194 5 C -0.016165 -0.023487 -0.028679 0.057561 5.343627 0.439112 6 C 0.057577 -0.028642 -0.023507 -0.016194 0.439112 5.343535 7 H -0.038986 0.406095 -0.038939 0.002424 -0.000030 0.000680 8 H 0.002421 -0.038914 0.406099 -0.038987 0.000680 -0.000030 9 H 0.400312 -0.053666 0.000367 -0.000049 -0.004681 -0.018185 10 H 0.391041 -0.046103 0.003351 0.000195 0.000408 -0.005155 11 H 0.000196 0.003352 -0.046093 0.391034 -0.005163 0.000409 12 H -0.000050 0.000365 -0.053672 0.400324 -0.018198 -0.004689 13 H 0.001092 0.000116 0.000492 -0.010807 0.392381 -0.049487 14 H 0.000842 0.000717 -0.003425 -0.010068 0.396599 -0.046149 15 H -0.010798 0.000492 0.000116 0.001093 -0.049496 0.392384 16 H -0.010067 -0.003424 0.000717 0.000843 -0.046135 0.396604 7 8 9 10 11 12 1 C -0.038986 0.002421 0.400312 0.391041 0.000196 -0.000050 2 C 0.406095 -0.038914 -0.053666 -0.046103 0.003352 0.000365 3 C -0.038939 0.406099 0.000367 0.003351 -0.046093 -0.053672 4 C 0.002424 -0.038987 -0.000049 0.000195 0.391034 0.400324 5 C -0.000030 0.000680 -0.004681 0.000408 -0.005163 -0.018198 6 C 0.000680 -0.000030 -0.018185 -0.005155 0.000409 -0.004689 7 H 0.451180 -0.001639 0.001903 -0.002547 -0.000044 0.000042 8 H -0.001639 0.451137 0.000042 -0.000044 -0.002547 0.001903 9 H 0.001903 0.000042 0.464920 -0.024164 -0.000035 0.004272 10 H -0.002547 -0.000044 -0.024164 0.470333 -0.000001 -0.000035 11 H -0.000044 -0.002547 -0.000035 -0.000001 0.470333 -0.024172 12 H 0.000042 0.001903 0.004272 -0.000035 -0.024172 0.464934 13 H 0.000001 -0.000007 0.000160 -0.000009 -0.000034 -0.001613 14 H 0.000006 0.000067 0.000012 -0.000011 -0.000223 0.000591 15 H -0.000007 0.000001 -0.001613 -0.000033 -0.000009 0.000161 16 H 0.000067 0.000006 0.000591 -0.000222 -0.000011 0.000012 13 14 15 16 1 C 0.001092 0.000842 -0.010798 -0.010067 2 C 0.000116 0.000717 0.000492 -0.003424 3 C 0.000492 -0.003425 0.000116 0.000717 4 C -0.010807 -0.010068 0.001093 0.000843 5 C 0.392381 0.396599 -0.049496 -0.046135 6 C -0.049487 -0.046149 0.392384 0.396604 7 H 0.000001 0.000006 -0.000007 0.000067 8 H -0.000007 0.000067 0.000001 0.000006 9 H 0.000160 0.000012 -0.001613 0.000591 10 H -0.000009 -0.000011 -0.000033 -0.000222 11 H -0.000034 -0.000223 -0.000009 -0.000011 12 H -0.001613 0.000591 0.000161 0.000012 13 H 0.478625 -0.024582 -0.002417 0.002163 14 H -0.024582 0.461782 0.002164 -0.002520 15 H -0.002417 0.002164 0.478643 -0.024587 16 H 0.002163 -0.002520 -0.024587 0.461747 Mulliken atomic charges: 1 1 C -0.418276 2 C -0.244175 3 C -0.244217 4 C -0.418234 5 C -0.438333 6 C -0.438263 7 H 0.219795 8 H 0.219811 9 H 0.229815 10 H 0.212997 11 H 0.213007 12 H 0.229826 13 H 0.213926 14 H 0.224199 15 H 0.213905 16 H 0.224217 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024536 2 C -0.024380 3 C -0.024406 4 C 0.024599 5 C -0.000209 6 C -0.000140 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.1980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5737 Y= 0.0000 Z= 0.0637 Tot= 0.5772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4305 YY= -35.8826 ZZ= -37.4506 XY= 0.0038 XZ= 3.1288 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8426 YY= 2.7053 ZZ= 1.1373 XY= 0.0038 XZ= 3.1288 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6000 YYY= -0.0027 ZZZ= 0.4198 XYY= 1.5845 XXY= 0.0037 XXZ= -2.4989 XZZ= 1.1478 YZZ= -0.0004 YYZ= -1.1595 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1799 YYYY= -301.8063 ZZZZ= -99.5263 XXXY= 0.0214 XXXZ= 20.6057 YYYX= 0.0165 YYYZ= -0.0038 ZZZX= 4.3588 ZZZY= -0.0040 XXYY= -119.1741 XXZZ= -80.1996 YYZZ= -69.6552 XXYZ= -0.0046 YYXZ= 5.4931 ZZXY= -0.0001 N-N= 2.275644382639D+02 E-N=-9.934294316628D+02 KE= 2.311844891332D+02 B after Tr= 2.232310 1.253624 1.969422 Rot= -0.433735 0.714689 0.548560 -0.013208 Ang= 231.41 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,3,B4,2,A3,1,D2,0 C,5,B5,3,A4,2,D3,0 H,2,B6,1,A5,6,D4,0 H,3,B7,2,A6,1,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,9,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,5,B13,3,A12,2,D11,0 H,6,B14,5,A13,3,D12,0 H,6,B15,5,A14,3,D13,0 Variables: B1=1.3700678 B2=1.39407179 B3=1.37002736 B4=2.82426785 B5=1.37603306 B6=1.07447352 B7=1.07447413 B8=1.0708186 B9=1.07428004 B10=1.07428193 B11=1.07079294 B12=3.47613817 B13=1.07082389 B14=1.073757 B15=1.07078896 A1=121.46899287 A2=121.46127713 A3=89.82453232 A4=90.18572258 A5=118.9125302 A6=118.28532008 A7=120.81812796 A8=119.95936372 A9=119.96510466 A10=120.8163215 A11=98.67631177 A12=83.22588342 A13=119.75130672 A14=119.97440609 D1=-0.00834679 D2=40.93006749 D3=-0.00694576 D4=107.76841584 D5=166.62574385 D6=33.3959615 D7=154.75288995 D8=171.86825455 D9=-33.38732387 D10=27.97244281 D11=120.1637342 D12=-124.23319555 D13=82.27633718 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\20-Mar-2011\0\\# o pt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\PL1208_Ts_Anla lysis_HF3-21G\\0,1\C,0.1038283502,0.024789857,0.0998795017\C,-0.024799 9269,-0.1853540836,1.4476109566\C,1.0868340658,-0.2197597379,2.2881597 505\C,2.3560144709,-0.0450726034,1.8027316055\C,2.2082388681,1.9563649 941,0.8798198408\C,1.1111628369,1.9904089346,0.0499209506\H,-0.9987981 694,-0.108488082,1.8947265831\H,0.9247427738,-0.1681544954,3.349082914 6\H,0.9577241432,-0.3403099873,-0.4332401364\H,-0.7706579882,0.1773264 081,-0.5051691305\H,3.1816191097,0.0546164662,2.4828203773\H,2.6220480 514,-0.392008123,0.8252555706\H,3.1913498022,1.8565214723,0.4596066555 \H,2.1689915685,2.4327858667,1.8380195052\H,1.2445813856,1.9166530815, -1.0129589367\H,0.2190213095,2.4931402087,0.3628646344\\Version=EM64L- G09RevB.01\State=1-A\HF=-231.6032085\RMSD=8.131e-09\RMSF=6.711e-05\Dip ole=0.0996325,0.1613707,-0.1249349\Quadrupole=1.859777,-3.6910747,1.83 12978,-0.8772938,0.1646592,0.9259821\PG=C01 [X(C6H10)]\\@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 2 minutes 10.6 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 13:30:17 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; --------------------------- PL1208_Ts_Anlalysis_HF3-21G --------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.1038283502,0.024789857,0.0998795017 C,0,-0.0247999269,-0.1853540836,1.4476109566 C,0,1.0868340658,-0.2197597379,2.2881597505 C,0,2.3560144709,-0.0450726034,1.8027316055 C,0,2.2082388681,1.9563649941,0.8798198408 C,0,1.1111628369,1.9904089346,0.0499209506 H,0,-0.9987981694,-0.108488082,1.8947265831 H,0,0.9247427738,-0.1681544954,3.3490829146 H,0,0.9577241432,-0.3403099873,-0.4332401364 H,0,-0.7706579882,0.1773264081,-0.5051691305 H,0,3.1816191097,0.0546164662,2.4828203773 H,0,2.6220480514,-0.392008123,0.8252555706 H,0,3.1913498022,1.8565214723,0.4596066555 H,0,2.1689915685,2.4327858667,1.8380195052 H,0,1.2445813856,1.9166530815,-1.0129589367 H,0,0.2190213095,2.4931402087,0.3628646344 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0708 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3941 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0745 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0745 calculate D2E/DX2 analytically ! ! R8 R(4,5) 2.2089 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.4852 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.376 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.3852 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0738 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(6,9) 2.3852 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.0738 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 120.8181 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 119.9594 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 114.6535 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.469 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.9125 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 118.2747 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4613 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.2853 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.9129 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 101.6301 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.9651 calculate D2E/DX2 analytically ! ! A12 A(3,4,12) 120.8163 calculate D2E/DX2 analytically ! ! A13 A(3,4,14) 93.0028 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 103.4051 calculate D2E/DX2 analytically ! ! A15 A(11,4,12) 114.6469 calculate D2E/DX2 analytically ! ! A16 A(11,4,14) 87.4967 calculate D2E/DX2 analytically ! ! A17 A(12,4,14) 110.7754 calculate D2E/DX2 analytically ! ! A18 A(4,5,6) 109.1316 calculate D2E/DX2 analytically ! ! A19 A(4,5,13) 91.0317 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 98.5622 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 119.7503 calculate D2E/DX2 analytically ! ! A22 A(6,5,14) 119.9635 calculate D2E/DX2 analytically ! ! A23 A(12,5,13) 74.9692 calculate D2E/DX2 analytically ! ! A24 A(12,5,14) 117.7021 calculate D2E/DX2 analytically ! ! A25 A(13,5,14) 115.1568 calculate D2E/DX2 analytically ! ! A26 A(5,6,9) 98.5853 calculate D2E/DX2 analytically ! ! A27 A(5,6,15) 119.7513 calculate D2E/DX2 analytically ! ! A28 A(5,6,16) 119.9744 calculate D2E/DX2 analytically ! ! A29 A(9,6,15) 74.9513 calculate D2E/DX2 analytically ! ! A30 A(9,6,16) 117.6697 calculate D2E/DX2 analytically ! ! A31 A(15,6,16) 115.155 calculate D2E/DX2 analytically ! ! A32 A(1,9,6) 67.498 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 33.396 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -160.069 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -171.8511 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) -5.3161 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,6) -101.0982 calculate D2E/DX2 analytically ! ! D6 D(10,1,9,6) 102.8927 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0083 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 166.6257 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -166.6264 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,8) 0.0077 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 58.7969 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) 171.8683 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,12) -33.3873 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 83.0281 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) -107.7556 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) 5.3157 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,12) 160.0601 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,14) -83.5244 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -50.5641 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) -172.6753 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -175.5432 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,13) 62.3457 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,9) -25.1881 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,15) -102.7047 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,16) 103.8048 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,9) 0.0095 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,15) -77.5071 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,16) 129.0025 calculate D2E/DX2 analytically ! ! D29 D(13,5,6,9) 77.5341 calculate D2E/DX2 analytically ! ! D30 D(13,5,6,15) 0.0175 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,16) -153.473 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,9) -128.9993 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,15) 153.4841 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,16) -0.0064 calculate D2E/DX2 analytically ! ! D35 D(5,6,9,1) 116.0426 calculate D2E/DX2 analytically ! ! D36 D(15,6,9,1) -125.3314 calculate D2E/DX2 analytically ! ! D37 D(16,6,9,1) -14.475 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 0.103828 0.024790 0.099880 2 6 0 -0.024800 -0.185354 1.447611 3 6 0 1.086834 -0.219760 2.288160 4 6 0 2.356014 -0.045073 1.802732 5 6 0 2.208239 1.956365 0.879820 6 6 0 1.111163 1.990409 0.049921 7 1 0 -0.998798 -0.108488 1.894727 8 1 0 0.924743 -0.168154 3.349083 9 1 0 0.957724 -0.340310 -0.433240 10 1 0 -0.770658 0.177326 -0.505169 11 1 0 3.181619 0.054616 2.482820 12 1 0 2.622048 -0.392008 0.825256 13 1 0 3.191350 1.856521 0.459607 14 1 0 2.168992 2.432786 1.838020 15 1 0 1.244581 1.916653 -1.012959 16 1 0 0.219021 2.493140 0.362865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370068 0.000000 3 C 2.411364 1.394072 0.000000 4 C 2.824346 2.411238 1.370027 0.000000 5 C 2.961053 3.145761 2.824268 2.208926 0.000000 6 C 2.209271 2.824517 3.145656 2.960606 1.376033 7 H 2.110693 1.074474 2.125331 3.356673 3.946991 8 H 3.356851 2.125446 1.074474 2.110661 3.501172 9 H 1.070819 2.127667 2.727127 2.653667 2.926197 10 H 1.074280 2.121601 3.377964 3.892550 3.735907 11 H 3.892569 3.377924 2.121627 1.074282 2.670904 12 H 2.653549 2.726873 2.127590 1.070793 2.385177 13 H 3.607968 3.935610 3.476138 2.473425 1.073804 14 H 3.617247 3.437993 2.899946 2.485157 1.070824 15 H 2.473636 3.476229 3.935293 3.607182 2.124341 16 H 2.484992 2.900078 3.437977 3.616971 2.124231 6 7 8 9 10 6 C 0.000000 7 H 3.501516 0.000000 8 H 3.946976 2.412203 0.000000 9 H 2.385213 3.049779 3.786383 0.000000 10 H 2.671450 2.427599 4.224808 1.805665 0.000000 11 H 3.735382 4.224730 2.427659 3.688507 4.956171 12 H 2.925719 3.786117 3.049698 2.087213 3.688445 13 H 2.124370 4.845428 4.193554 3.257657 4.409988 14 H 2.124146 4.061549 3.255205 3.783629 4.383967 15 H 1.073757 4.193875 4.845217 2.347817 2.710036 16 H 1.070789 3.255481 4.061777 3.034453 2.663821 11 12 13 14 15 11 H 0.000000 12 H 1.805579 0.000000 13 H 2.709308 2.348125 0.000000 14 H 2.663996 3.034866 1.810337 0.000000 15 H 4.409055 3.256741 2.441715 3.041218 0.000000 16 H 4.383788 3.783176 3.041279 2.445835 1.810249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428607 -1.412088 0.493716 2 6 0 -1.294531 -0.696281 -0.290429 3 6 0 -1.293619 0.697790 -0.290403 4 6 0 -0.426829 1.412257 0.493936 5 6 0 1.529992 0.687293 -0.230383 6 6 0 1.529334 -0.688740 -0.230237 7 1 0 -1.830434 -1.204894 -1.070566 8 1 0 -1.828908 1.207308 -1.070372 9 1 0 -0.123953 -1.043839 1.451959 10 1 0 -0.358122 -2.478024 0.380183 11 1 0 -0.354951 2.478146 0.380817 12 1 0 -0.122752 1.043374 1.452090 13 1 0 2.038447 1.219979 0.551137 14 1 0 1.425235 1.222067 -1.152179 15 1 0 2.037016 -1.221736 0.551510 16 1 0 1.423979 -1.223768 -1.151776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470062 3.6238907 2.3546855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5644382639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687320. SCF Done: E(RHF) = -231.603208500 A.U. after 1 cycles Convg = 0.2731D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.09D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D-04 5.87D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D-05 2.12D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.52D-09 1.27D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.54D-10 2.50D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.42D-12 3.27D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 3.14D-14 3.67D-08. Inverted reduced A of dimension 33 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-03 1.97D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 7.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.72D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.51D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 61.69 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17139 -11.16241 -11.16218 -11.15590 Alpha occ. eigenvalues -- -11.15550 -1.09759 -1.01490 -0.97889 -0.84880 Alpha occ. eigenvalues -- -0.79320 -0.71233 -0.67582 -0.63967 -0.59517 Alpha occ. eigenvalues -- -0.56719 -0.56493 -0.51449 -0.50045 -0.48107 Alpha occ. eigenvalues -- -0.47762 -0.30292 -0.30088 Alpha virt. eigenvalues -- 0.14249 0.17290 0.26625 0.28092 0.31643 Alpha virt. eigenvalues -- 0.32856 0.33399 0.33559 0.35655 0.39615 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44677 0.49570 0.53387 Alpha virt. eigenvalues -- 0.60238 0.66370 0.83956 0.88176 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00373 1.00716 1.02733 1.06616 Alpha virt. eigenvalues -- 1.08578 1.08642 1.10662 1.12715 1.18707 Alpha virt. eigenvalues -- 1.20808 1.30184 1.31991 1.32442 1.33319 Alpha virt. eigenvalues -- 1.37289 1.38080 1.39951 1.42614 1.44085 Alpha virt. eigenvalues -- 1.47233 1.52604 1.57264 1.63103 1.67554 Alpha virt. eigenvalues -- 1.78652 1.88031 1.92917 2.21332 2.29872 Alpha virt. eigenvalues -- 2.77343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308016 0.464605 -0.101990 -0.029769 -0.016165 0.057577 2 C 0.464605 5.237766 0.426932 -0.102028 -0.023487 -0.028642 3 C -0.101990 0.426932 5.237870 0.464577 -0.028679 -0.023507 4 C -0.029769 -0.102028 0.464577 5.308085 0.057561 -0.016194 5 C -0.016165 -0.023487 -0.028679 0.057561 5.343626 0.439112 6 C 0.057577 -0.028642 -0.023507 -0.016194 0.439112 5.343535 7 H -0.038986 0.406095 -0.038939 0.002424 -0.000030 0.000680 8 H 0.002421 -0.038914 0.406099 -0.038987 0.000680 -0.000030 9 H 0.400312 -0.053666 0.000367 -0.000049 -0.004681 -0.018185 10 H 0.391041 -0.046103 0.003351 0.000195 0.000408 -0.005155 11 H 0.000196 0.003352 -0.046093 0.391034 -0.005163 0.000409 12 H -0.000050 0.000365 -0.053672 0.400324 -0.018198 -0.004689 13 H 0.001092 0.000116 0.000492 -0.010807 0.392381 -0.049487 14 H 0.000842 0.000717 -0.003425 -0.010068 0.396599 -0.046149 15 H -0.010798 0.000492 0.000116 0.001093 -0.049496 0.392384 16 H -0.010067 -0.003424 0.000717 0.000843 -0.046135 0.396604 7 8 9 10 11 12 1 C -0.038986 0.002421 0.400312 0.391041 0.000196 -0.000050 2 C 0.406095 -0.038914 -0.053666 -0.046103 0.003352 0.000365 3 C -0.038939 0.406099 0.000367 0.003351 -0.046093 -0.053672 4 C 0.002424 -0.038987 -0.000049 0.000195 0.391034 0.400324 5 C -0.000030 0.000680 -0.004681 0.000408 -0.005163 -0.018198 6 C 0.000680 -0.000030 -0.018185 -0.005155 0.000409 -0.004689 7 H 0.451180 -0.001639 0.001903 -0.002547 -0.000044 0.000042 8 H -0.001639 0.451137 0.000042 -0.000044 -0.002547 0.001903 9 H 0.001903 0.000042 0.464920 -0.024164 -0.000035 0.004272 10 H -0.002547 -0.000044 -0.024164 0.470333 -0.000001 -0.000035 11 H -0.000044 -0.002547 -0.000035 -0.000001 0.470333 -0.024172 12 H 0.000042 0.001903 0.004272 -0.000035 -0.024172 0.464934 13 H 0.000001 -0.000007 0.000160 -0.000009 -0.000034 -0.001613 14 H 0.000006 0.000067 0.000012 -0.000011 -0.000223 0.000591 15 H -0.000007 0.000001 -0.001613 -0.000033 -0.000009 0.000161 16 H 0.000067 0.000006 0.000591 -0.000222 -0.000011 0.000012 13 14 15 16 1 C 0.001092 0.000842 -0.010798 -0.010067 2 C 0.000116 0.000717 0.000492 -0.003424 3 C 0.000492 -0.003425 0.000116 0.000717 4 C -0.010807 -0.010068 0.001093 0.000843 5 C 0.392381 0.396599 -0.049496 -0.046135 6 C -0.049487 -0.046149 0.392384 0.396604 7 H 0.000001 0.000006 -0.000007 0.000067 8 H -0.000007 0.000067 0.000001 0.000006 9 H 0.000160 0.000012 -0.001613 0.000591 10 H -0.000009 -0.000011 -0.000033 -0.000222 11 H -0.000034 -0.000223 -0.000009 -0.000011 12 H -0.001613 0.000591 0.000161 0.000012 13 H 0.478625 -0.024582 -0.002417 0.002163 14 H -0.024582 0.461782 0.002164 -0.002520 15 H -0.002417 0.002164 0.478643 -0.024587 16 H 0.002163 -0.002520 -0.024587 0.461747 Mulliken atomic charges: 1 1 C -0.418276 2 C -0.244175 3 C -0.244217 4 C -0.418234 5 C -0.438333 6 C -0.438263 7 H 0.219795 8 H 0.219811 9 H 0.229815 10 H 0.212997 11 H 0.213007 12 H 0.229826 13 H 0.213926 14 H 0.224199 15 H 0.213905 16 H 0.224217 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024536 2 C -0.024380 3 C -0.024406 4 C 0.024599 5 C -0.000209 6 C -0.000140 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.065698 2 C -0.108966 3 C -0.109199 4 C 0.065858 5 C -0.047761 6 C -0.047847 7 H 0.029475 8 H 0.029501 9 H 0.012532 10 H 0.016318 11 H 0.016338 12 H 0.012491 13 H 0.023783 14 H 0.008989 15 H 0.023749 16 H 0.009040 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094548 2 C -0.079491 3 C -0.079698 4 C 0.094688 5 C -0.014988 6 C -0.015058 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): = 597.1980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5737 Y= 0.0000 Z= 0.0637 Tot= 0.5772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4305 YY= -35.8826 ZZ= -37.4506 XY= 0.0038 XZ= 3.1288 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8426 YY= 2.7053 ZZ= 1.1373 XY= 0.0038 XZ= 3.1288 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6000 YYY= -0.0027 ZZZ= 0.4198 XYY= 1.5845 XXY= 0.0037 XXZ= -2.4989 XZZ= 1.1478 YZZ= -0.0004 YYZ= -1.1595 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1799 YYYY= -301.8063 ZZZZ= -99.5263 XXXY= 0.0214 XXXZ= 20.6057 YYYX= 0.0165 YYYZ= -0.0038 ZZZX= 4.3588 ZZZY= -0.0040 XXYY= -119.1741 XXZZ= -80.1996 YYZZ= -69.6552 XXYZ= -0.0046 YYXZ= 5.4931 ZZXY= -0.0001 N-N= 2.275644382639D+02 E-N=-9.934294317144D+02 KE= 2.311844891239D+02 Exact polarizability: 65.912 0.007 73.821 7.822 -0.005 45.325 Approx polarizability: 63.511 0.006 72.899 9.089 -0.006 42.203 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 --- -819.5203 -8.9866 -0.0006 -0.0005 -0.0003 1.6115 Low frequencies --- 5.8359 166.6289 284.3500 ****** 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 -- -819.5203 166.6288 284.3499 Red. masses -- 7.0026 2.0104 4.4051 Frc consts -- 2.7710 0.0329 0.2099 IR Inten -- 9.2151 0.6924 1.1426 Raman Activ -- 185.2678 0.1507 5.9118 Depolar (P) -- 0.4430 0.7500 0.7500 Depolar (U) -- 0.6140 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.08 0.05 0.04 0.06 0.24 0.15 -0.09 2 6 -0.02 0.10 -0.04 0.01 -0.02 0.05 0.12 0.05 -0.06 3 6 -0.02 -0.10 -0.04 -0.01 -0.02 -0.05 -0.12 0.05 0.06 4 6 0.33 -0.09 -0.08 -0.05 0.04 -0.06 -0.24 0.15 0.09 5 6 -0.32 0.14 0.11 0.07 -0.02 0.17 0.06 -0.19 -0.07 6 6 -0.32 -0.14 0.11 -0.07 -0.02 -0.17 -0.06 -0.19 0.07 7 1 -0.12 0.00 0.09 0.00 -0.09 0.10 0.23 0.02 -0.12 8 1 -0.12 0.00 0.09 0.00 -0.09 -0.10 -0.23 0.02 0.11 9 1 -0.24 -0.08 0.18 0.10 0.12 0.02 0.06 0.12 -0.02 10 1 0.11 0.06 -0.02 0.05 0.03 0.14 0.35 0.16 -0.11 11 1 0.11 -0.06 -0.02 -0.05 0.03 -0.14 -0.35 0.16 0.11 12 1 -0.24 0.08 0.18 -0.10 0.12 -0.02 -0.06 0.12 0.02 13 1 0.20 -0.04 -0.09 0.04 -0.27 0.36 0.03 -0.13 -0.11 14 1 0.20 -0.02 -0.05 0.21 0.23 0.30 -0.04 -0.26 -0.09 15 1 0.20 0.04 -0.09 -0.04 -0.27 -0.36 -0.03 -0.13 0.11 16 1 0.20 0.02 -0.05 -0.21 0.23 -0.30 0.04 -0.26 0.09 4 5 6 A A A Frequencies -- 324.3871 427.1370 476.5680 Red. masses -- 2.7556 2.5589 2.6407 Frc consts -- 0.1708 0.2751 0.3534 IR Inten -- 0.5600 0.2526 2.9784 Raman Activ -- 10.2408 8.2636 7.1102 Depolar (P) -- 0.6208 0.7173 0.7500 Depolar (U) -- 0.7660 0.8354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.16 0.01 0.22 0.03 -0.04 -0.03 0.03 2 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 -0.05 -0.07 3 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 -0.05 0.07 4 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 0.04 -0.03 -0.03 5 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 0.08 -0.06 6 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 0.08 0.06 7 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 0.21 -0.02 -0.21 8 1 0.37 0.03 -0.22 -0.16 0.12 0.07 -0.21 -0.02 0.21 9 1 -0.13 0.14 0.15 0.00 0.47 -0.06 -0.30 -0.05 0.13 10 1 -0.03 0.03 0.28 0.04 0.20 0.33 0.14 -0.01 -0.05 11 1 -0.03 -0.03 0.28 0.04 -0.20 0.33 -0.14 -0.01 0.05 12 1 -0.13 -0.14 0.15 0.00 -0.47 -0.06 0.30 -0.06 -0.13 13 1 0.00 0.00 -0.15 0.05 0.01 0.01 0.29 0.01 -0.05 14 1 -0.27 0.00 -0.05 0.09 0.01 -0.01 0.33 0.07 -0.09 15 1 0.00 0.00 -0.15 0.05 -0.01 0.01 -0.29 0.01 0.05 16 1 -0.27 0.00 -0.05 0.09 -0.01 -0.01 -0.33 0.07 0.09 7 8 9 A A A Frequencies -- 567.5190 668.9401 730.9611 Red. masses -- 2.6459 2.0081 1.1033 Frc consts -- 0.5021 0.5294 0.3473 IR Inten -- 0.5604 0.2321 4.0808 Raman Activ -- 6.4935 1.1964 15.1155 Depolar (P) -- 0.7500 0.7500 0.5997 Depolar (U) -- 0.8571 0.8571 0.7498 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.13 0.00 0.14 0.11 0.11 0.10 0.02 0.00 0.02 3 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 0.02 0.00 0.02 4 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 0.01 5 6 0.12 0.04 -0.06 0.00 0.00 0.00 -0.03 -0.01 -0.05 6 6 -0.12 0.04 0.06 0.00 0.00 0.00 -0.03 0.01 -0.05 7 1 -0.37 -0.05 0.34 0.24 0.02 0.07 0.04 0.00 0.01 8 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 0.04 0.00 0.01 9 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 0.05 0.05 -0.02 10 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 0.06 11 1 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 0.06 12 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 0.05 -0.05 -0.02 13 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 -0.45 -0.09 0.27 14 1 0.09 0.00 -0.08 0.03 0.00 0.00 0.43 0.09 -0.05 15 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 -0.45 0.09 0.27 16 1 -0.09 0.00 0.08 -0.03 0.00 0.00 0.43 -0.09 -0.05 10 11 12 A A A Frequencies -- 789.8700 867.8196 896.5684 Red. masses -- 1.2069 1.2984 1.4418 Frc consts -- 0.4436 0.5761 0.6829 IR Inten -- 45.8173 0.7376 1.1267 Raman Activ -- 9.6759 107.4427 4.5407 Depolar (P) -- 0.6639 0.2148 0.7500 Depolar (U) -- 0.7980 0.3537 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.02 0.02 -0.05 0.02 -0.04 -0.02 2 6 -0.06 -0.01 0.04 0.04 -0.04 0.01 0.11 0.03 -0.05 3 6 -0.06 0.01 0.04 0.04 0.04 0.01 -0.11 0.03 0.05 4 6 0.01 -0.05 0.00 0.02 -0.02 -0.05 -0.02 -0.04 0.02 5 6 0.01 -0.01 -0.01 -0.05 -0.06 0.04 0.04 0.02 -0.01 6 6 0.01 0.01 -0.01 -0.05 0.06 0.04 -0.04 0.02 0.01 7 1 0.37 0.04 -0.29 -0.04 -0.04 0.07 -0.09 -0.01 0.12 8 1 0.37 -0.04 -0.29 -0.04 0.04 0.07 0.09 -0.01 -0.12 9 1 -0.14 -0.09 0.11 0.32 0.17 -0.21 0.29 0.13 -0.18 10 1 0.36 0.11 -0.29 0.24 0.04 -0.04 -0.44 -0.11 0.32 11 1 0.36 -0.11 -0.29 0.24 -0.04 -0.04 0.44 -0.11 -0.32 12 1 -0.14 0.09 0.11 0.32 -0.17 -0.21 -0.29 0.13 0.18 13 1 -0.06 0.01 0.02 -0.27 0.09 0.07 0.11 0.02 -0.05 14 1 -0.02 0.00 0.00 -0.38 -0.06 0.09 -0.01 -0.02 -0.03 15 1 -0.06 -0.01 0.02 -0.27 -0.09 0.07 -0.11 0.02 0.05 16 1 -0.02 0.00 0.00 -0.38 0.06 0.09 0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 966.7268 1045.6397 1090.3299 Red. masses -- 1.0261 1.7341 1.2151 Frc consts -- 0.5650 1.1171 0.8511 IR Inten -- 0.4510 17.0144 18.6106 Raman Activ -- 7.3714 11.1898 6.5478 Depolar (P) -- 0.6261 0.0501 0.1009 Depolar (U) -- 0.7700 0.0954 0.1834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 2 6 0.00 -0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 3 6 0.00 0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 4 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 5 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 6 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 7 1 -0.02 -0.01 0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 8 1 -0.02 0.01 0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 9 1 0.04 0.01 -0.02 0.10 -0.27 0.10 -0.23 -0.10 0.17 10 1 0.06 0.01 -0.02 -0.33 0.15 -0.42 0.39 0.03 -0.18 11 1 0.06 -0.01 -0.02 -0.33 -0.15 -0.42 0.39 -0.03 -0.18 12 1 0.04 -0.01 -0.02 0.10 0.27 0.10 -0.23 0.10 0.17 13 1 0.18 -0.43 0.15 -0.10 0.01 0.05 -0.07 0.03 0.02 14 1 -0.09 0.42 0.25 -0.10 0.04 0.04 0.00 0.00 -0.01 15 1 0.18 0.43 0.15 -0.10 -0.01 0.05 -0.08 -0.03 0.02 16 1 -0.10 -0.42 0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1098.0040 1115.7318 1146.0002 Red. masses -- 1.1645 1.1515 1.2014 Frc consts -- 0.8271 0.8446 0.9296 IR Inten -- 16.0292 0.6429 12.5428 Raman Activ -- 1.8747 0.4128 0.8671 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 2 6 0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 3 6 -0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 4 6 0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 5 6 -0.05 0.01 0.04 0.04 0.00 0.05 -0.02 0.01 -0.02 6 6 0.05 0.01 -0.04 -0.04 0.00 -0.05 0.02 0.01 0.02 7 1 0.03 -0.04 0.02 0.20 0.02 -0.14 0.43 0.09 -0.34 8 1 -0.03 -0.04 -0.02 -0.20 0.02 0.14 -0.43 0.09 0.34 9 1 0.30 0.07 -0.13 -0.06 0.00 0.02 0.20 0.09 -0.13 10 1 0.27 0.04 -0.16 -0.09 -0.02 0.08 -0.12 -0.04 0.14 11 1 -0.27 0.04 0.16 0.09 -0.02 -0.08 0.12 -0.04 -0.14 12 1 -0.30 0.07 0.13 0.06 0.00 -0.02 -0.20 0.09 0.13 13 1 0.44 -0.08 -0.21 0.28 0.07 -0.15 -0.08 -0.02 0.04 14 1 0.12 -0.11 -0.06 -0.54 0.00 0.12 0.25 -0.01 -0.07 15 1 -0.44 -0.08 0.21 -0.27 0.07 0.15 0.08 -0.02 -0.04 16 1 -0.12 -0.11 0.06 0.54 0.00 -0.12 -0.25 -0.01 0.07 19 20 21 A A A Frequencies -- 1176.4307 1176.7287 1213.6695 Red. masses -- 1.3012 1.1912 1.4736 Frc consts -- 1.0610 0.9718 1.2789 IR Inten -- 4.6568 54.9933 0.9966 Raman Activ -- 0.8105 1.2607 12.9427 Depolar (P) -- 0.7194 0.5456 0.1324 Depolar (U) -- 0.8368 0.7060 0.2338 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.05 0.03 -0.01 -0.03 -0.07 0.01 -0.04 2 6 -0.01 -0.01 0.02 0.01 0.02 0.02 0.07 0.08 0.05 3 6 0.01 -0.02 -0.01 0.00 -0.01 0.03 0.07 -0.08 0.05 4 6 -0.05 0.02 0.03 0.06 0.00 -0.05 -0.07 -0.01 -0.04 5 6 -0.06 0.02 0.02 0.07 0.00 -0.03 -0.02 -0.01 0.01 6 6 0.09 0.02 -0.04 0.03 -0.02 -0.01 -0.02 0.01 0.01 7 1 -0.04 0.01 0.03 -0.04 0.14 -0.03 -0.17 0.46 -0.02 8 1 0.01 -0.07 -0.04 -0.06 -0.13 -0.01 -0.17 -0.46 -0.02 9 1 -0.50 -0.08 0.18 -0.31 0.05 0.06 -0.17 0.26 -0.11 10 1 -0.31 -0.03 0.15 -0.06 -0.04 0.14 0.27 0.04 0.01 11 1 0.23 -0.01 -0.05 -0.20 0.05 0.19 0.28 -0.04 0.01 12 1 0.25 -0.09 -0.12 -0.51 0.00 0.15 -0.17 -0.26 -0.11 13 1 0.23 -0.07 -0.09 -0.35 0.13 0.14 0.14 -0.06 -0.06 14 1 0.16 -0.03 -0.04 -0.37 0.15 0.11 0.12 -0.06 -0.04 15 1 -0.38 -0.13 0.16 -0.18 -0.07 0.08 0.14 0.06 -0.06 16 1 -0.34 -0.11 0.10 -0.23 -0.12 0.08 0.12 0.06 -0.04 22 23 24 A A A Frequencies -- 1231.0138 1349.6296 1387.0641 Red. masses -- 1.5182 1.8539 1.5030 Frc consts -- 1.3555 1.9896 1.7037 IR Inten -- 0.4061 0.6886 0.0015 Raman Activ -- 5.5371 41.1917 1.6381 Depolar (P) -- 0.7500 0.1512 0.7500 Depolar (U) -- 0.8571 0.2628 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 2 6 0.01 0.08 0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 3 6 -0.01 0.08 -0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.06 4 6 -0.04 -0.12 -0.01 -0.02 0.02 0.05 -0.05 0.01 -0.06 5 6 -0.01 0.00 0.01 0.02 0.18 0.00 0.03 0.00 0.10 6 6 0.01 0.00 -0.01 0.02 -0.18 0.00 -0.03 0.00 -0.10 7 1 -0.15 0.34 -0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 8 1 0.15 0.34 0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 9 1 -0.21 0.18 -0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 10 1 0.39 -0.13 0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 11 1 -0.39 -0.13 -0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 12 1 0.21 0.18 0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 13 1 0.04 -0.01 -0.02 -0.11 0.35 -0.02 -0.08 0.34 -0.07 14 1 0.02 -0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.12 15 1 -0.04 -0.01 0.02 -0.11 -0.35 -0.02 0.09 0.34 0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.12 25 26 27 A A A Frequencies -- 1401.4090 1438.6677 1597.5298 Red. masses -- 1.4779 1.5587 1.2299 Frc consts -- 1.7101 1.9008 1.8493 IR Inten -- 0.0230 0.4865 2.9590 Raman Activ -- 4.8341 5.4804 5.3713 Depolar (P) -- 0.7500 0.3035 0.7500 Depolar (U) -- 0.8571 0.4656 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.07 0.06 -0.01 0.07 -0.01 0.00 -0.02 2 6 0.04 0.01 0.07 -0.06 0.04 -0.07 -0.05 0.06 -0.06 3 6 -0.04 0.01 -0.07 -0.06 -0.04 -0.07 0.05 0.06 0.06 4 6 0.05 -0.01 0.07 0.06 0.01 0.07 0.01 0.00 0.02 5 6 0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.08 0.01 0.09 -0.01 0.00 0.00 0.00 7 1 0.16 -0.27 0.17 -0.21 0.44 -0.23 0.13 -0.37 0.10 8 1 -0.16 -0.27 -0.17 -0.21 -0.44 -0.23 -0.13 -0.37 -0.10 9 1 -0.21 0.21 -0.11 0.22 -0.21 0.10 0.10 -0.34 0.09 10 1 0.06 0.00 -0.01 -0.02 -0.03 0.08 0.20 -0.04 0.38 11 1 -0.06 0.00 0.01 -0.02 0.03 0.08 -0.20 -0.04 -0.38 12 1 0.21 0.21 0.11 0.22 0.21 0.11 -0.10 -0.34 -0.09 13 1 -0.17 0.33 -0.03 -0.07 -0.15 0.08 0.01 0.00 -0.01 14 1 0.08 -0.30 -0.10 -0.09 -0.16 -0.02 0.01 0.01 0.00 15 1 0.17 0.33 0.03 -0.07 0.15 0.08 -0.01 0.00 0.01 16 1 -0.08 -0.30 0.10 -0.09 0.16 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1893 1634.6962 1690.4388 Red. masses -- 1.1065 1.8225 1.2486 Frc consts -- 1.7389 2.8695 2.1022 IR Inten -- 2.7723 7.5499 3.6959 Raman Activ -- 4.4891 11.6803 12.2319 Depolar (P) -- 0.7500 0.4587 0.5198 Depolar (U) -- 0.8571 0.6289 0.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.02 -0.04 0.04 2 6 0.00 0.00 0.00 -0.03 0.18 -0.01 -0.01 0.01 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 -0.01 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.03 0.04 -0.02 0.02 0.04 0.04 5 6 0.01 0.07 0.00 0.02 0.01 -0.01 0.02 0.08 -0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 -0.01 0.02 -0.08 -0.01 7 1 0.00 -0.01 0.00 0.20 -0.31 0.16 0.01 -0.02 -0.01 8 1 -0.01 -0.01 0.00 0.20 0.31 0.16 0.01 0.02 -0.01 9 1 -0.01 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 -0.09 10 1 0.01 0.00 0.00 0.26 -0.06 0.33 -0.13 0.00 -0.31 11 1 -0.01 0.00 0.00 0.26 0.06 0.33 -0.13 0.00 -0.31 12 1 0.00 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 -0.09 13 1 -0.01 -0.38 0.30 -0.05 -0.15 0.14 -0.02 -0.25 0.25 14 1 -0.19 -0.40 -0.24 -0.14 -0.15 -0.08 -0.17 -0.26 -0.18 15 1 0.01 -0.39 -0.31 -0.05 0.15 0.14 -0.02 0.25 0.25 16 1 0.19 -0.40 0.24 -0.13 0.15 -0.07 -0.17 0.26 -0.18 31 32 33 A A A Frequencies -- 1724.9195 1736.3416 3315.5556 Red. masses -- 1.8441 2.0129 1.0592 Frc consts -- 3.2328 3.5755 6.8603 IR Inten -- 2.7394 2.7256 1.9909 Raman Activ -- 16.6558 9.2230 7.7280 Depolar (P) -- 0.7297 0.7500 0.7488 Depolar (U) -- 0.8437 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.06 -0.08 0.08 -0.09 0.01 -0.02 0.01 2 6 0.04 -0.11 0.03 0.09 -0.09 0.09 0.01 0.01 0.02 3 6 0.04 0.11 0.03 -0.09 -0.09 -0.09 -0.01 0.01 -0.02 4 6 -0.05 -0.07 -0.05 0.08 0.09 0.09 -0.01 -0.02 -0.01 5 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 7 1 -0.08 0.12 -0.04 -0.10 0.36 -0.05 -0.14 -0.13 -0.20 8 1 -0.08 -0.12 -0.04 0.10 0.36 0.06 0.14 -0.13 0.20 9 1 0.07 -0.39 0.09 0.07 -0.39 0.04 -0.05 -0.07 -0.16 10 1 0.10 0.05 0.26 0.16 0.07 0.34 -0.02 0.29 0.04 11 1 0.10 -0.05 0.26 -0.16 0.07 -0.34 0.02 0.29 -0.04 12 1 0.07 0.38 0.09 -0.07 -0.39 -0.05 0.05 -0.07 0.16 13 1 0.04 -0.22 0.21 -0.02 0.00 0.01 -0.21 -0.23 -0.35 14 1 -0.11 -0.23 -0.19 -0.01 0.00 0.00 0.04 -0.14 0.25 15 1 0.04 0.22 0.21 0.02 0.00 -0.01 0.21 -0.22 0.34 16 1 -0.11 0.23 -0.19 0.01 0.00 0.00 -0.04 -0.14 -0.25 34 35 36 A A A Frequencies -- 3319.1828 3323.5527 3331.6869 Red. masses -- 1.0710 1.0626 1.0704 Frc consts -- 6.9518 6.9156 7.0003 IR Inten -- 0.7862 11.0905 32.0350 Raman Activ -- 73.3910 76.5257 8.0043 Depolar (P) -- 0.7499 0.5773 0.7454 Depolar (U) -- 0.8571 0.7320 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 -0.04 0.02 0.01 -0.03 0.02 2 6 -0.02 -0.02 -0.03 0.01 0.01 0.01 -0.02 -0.01 -0.02 3 6 0.02 -0.02 0.03 0.01 -0.01 0.01 0.02 -0.01 0.02 4 6 0.00 0.02 0.00 0.01 0.04 0.02 -0.01 -0.03 -0.02 5 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.26 0.25 0.38 -0.13 -0.12 -0.18 0.18 0.17 0.26 8 1 -0.26 0.25 -0.38 -0.13 0.13 -0.19 -0.18 0.16 -0.26 9 1 0.02 0.02 0.05 -0.10 -0.13 -0.29 -0.11 -0.13 -0.31 10 1 0.01 -0.22 -0.03 -0.04 0.54 0.07 -0.03 0.45 0.06 11 1 -0.01 -0.21 0.03 -0.04 -0.53 0.07 0.03 0.46 -0.06 12 1 -0.02 0.02 -0.05 -0.10 0.12 -0.28 0.11 -0.13 0.31 13 1 -0.16 -0.17 -0.27 0.06 0.07 0.11 0.07 0.07 0.11 14 1 0.03 -0.11 0.20 -0.01 0.05 -0.08 -0.01 0.05 -0.10 15 1 0.16 -0.17 0.26 0.07 -0.07 0.11 -0.06 0.06 -0.10 16 1 -0.03 -0.11 -0.19 -0.01 -0.05 -0.08 0.01 0.05 0.09 37 38 39 A A A Frequencies -- 3334.6690 3348.0461 3395.4012 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9801 7.1995 7.5501 IR Inten -- 13.0258 14.2534 0.4527 Raman Activ -- 128.3355 227.4303 57.8673 Depolar (P) -- 0.0863 0.1186 0.7500 Depolar (U) -- 0.1589 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.02 2 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 5 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 6 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 7 1 0.06 0.06 0.09 0.32 0.30 0.46 0.02 0.02 0.02 8 1 0.06 -0.06 0.09 0.32 -0.30 0.46 -0.02 0.02 -0.02 9 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 0.06 0.06 0.16 10 1 0.01 -0.14 -0.02 -0.01 0.19 0.02 -0.01 0.14 0.01 11 1 0.01 0.13 -0.01 -0.01 -0.19 0.02 0.01 0.14 -0.01 12 1 0.01 -0.01 0.03 -0.07 0.09 -0.21 -0.06 0.06 -0.16 13 1 0.25 0.27 0.41 -0.02 -0.02 -0.04 0.16 0.18 0.25 14 1 -0.05 0.18 -0.33 0.00 -0.02 0.04 0.06 -0.29 0.49 15 1 0.26 -0.28 0.42 -0.02 0.03 -0.04 -0.16 0.17 -0.24 16 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 -0.06 -0.29 -0.48 40 41 42 A A A Frequencies -- 3408.1853 3408.8544 3425.3696 Red. masses -- 1.1123 1.1119 1.1150 Frc consts -- 7.6120 7.6127 7.7077 IR Inten -- 12.8208 4.8973 20.2695 Raman Activ -- 15.1658 80.0863 37.8930 Depolar (P) -- 0.7470 0.7153 0.6926 Depolar (U) -- 0.8552 0.8340 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 -0.01 -0.04 -0.04 0.00 0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.01 -0.04 0.04 -0.01 0.05 -0.05 0.00 -0.01 0.01 5 6 0.01 0.00 0.02 0.00 0.00 0.01 0.02 -0.01 0.06 6 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.02 0.01 0.06 7 1 0.05 0.04 0.07 0.05 0.04 0.07 -0.01 -0.01 -0.01 8 1 -0.03 0.03 -0.05 0.06 -0.05 0.08 -0.01 0.01 -0.01 9 1 0.19 0.21 0.55 0.15 0.17 0.44 -0.04 -0.05 -0.12 10 1 -0.03 0.40 0.04 -0.03 0.33 0.03 0.01 -0.08 -0.01 11 1 0.03 0.31 -0.03 -0.03 -0.41 0.04 0.01 0.08 -0.01 12 1 -0.14 0.17 -0.43 0.19 -0.22 0.56 -0.04 0.05 -0.12 13 1 -0.07 -0.08 -0.11 -0.03 -0.03 -0.04 -0.18 -0.20 -0.28 14 1 -0.02 0.10 -0.18 -0.01 0.06 -0.10 -0.06 0.28 -0.48 15 1 0.06 -0.07 0.10 -0.04 0.05 -0.06 -0.18 0.20 -0.28 16 1 0.02 0.08 0.14 -0.02 -0.09 -0.14 -0.06 -0.29 -0.48 ------------------- - 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 -- 405.83285 498.01204 766.44680 X 0.99975 0.00015 0.02222 Y -0.00015 1.00000 -0.00002 Z -0.02222 0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21342 0.17392 0.11301 Rotational constants (GHZ): 4.44701 3.62389 2.35469 1 imaginary frequencies ignored. Zero-point vibrational energy 398747.7 (Joules/Mol) 95.30299 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.74 409.12 466.72 614.55 685.67 (Kelvin) 816.53 962.45 1051.69 1136.45 1248.60 1289.96 1390.90 1504.44 1568.74 1579.78 1605.29 1648.84 1692.62 1693.05 1746.20 1771.15 1941.81 1995.67 2016.31 2069.92 2298.49 2349.79 2351.96 2432.16 2481.77 2498.21 4770.34 4775.56 4781.85 4793.55 4797.84 4817.09 4885.22 4903.61 4904.57 4928.34 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157562 Thermal correction to Enthalpy= 0.158507 Thermal correction to Gibbs Free Energy= 0.122935 Sum of electronic and zero-point Energies= -231.451334 Sum of electronic and thermal Energies= -231.445646 Sum of electronic and thermal Enthalpies= -231.444702 Sum of electronic and thermal Free Energies= -231.480273 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.872 21.700 74.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.094 15.738 9.196 Vibration 1 0.624 1.884 2.473 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.302 0.719 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.284294D-56 -56.546232 -130.202510 Total V=0 0.204769D+14 13.311263 30.650317 Vib (Bot) 0.690383D-69 -69.160910 -159.248880 Vib (Bot) 1 0.121075D+01 0.083054 0.191239 Vib (Bot) 2 0.674584D+00 -0.170964 -0.393659 Vib (Bot) 3 0.577974D+00 -0.238092 -0.548227 Vib (Bot) 4 0.408832D+00 -0.388455 -0.894451 Vib (Bot) 5 0.351971D+00 -0.453493 -1.044207 Vib (Bot) 6 0.271854D+00 -0.565664 -1.302490 Vib (V=0) 0.497262D+01 0.696585 1.603947 Vib (V=0) 1 0.180993D+01 0.257661 0.593287 Vib (V=0) 2 0.133968D+01 0.127001 0.292431 Vib (V=0) 3 0.126423D+01 0.101827 0.234466 Vib (V=0) 4 0.114587D+01 0.059134 0.136161 Vib (V=0) 5 0.111146D+01 0.045894 0.105675 Vib (V=0) 6 0.106913D+01 0.029029 0.066842 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140890D+06 5.148881 11.855737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080514 0.000133593 -0.000133386 2 6 -0.000181364 0.000063606 -0.000011808 3 6 0.000055863 0.000007610 0.000158853 4 6 0.000178798 0.000151052 -0.000091764 5 6 0.000030592 -0.000100112 0.000072063 6 6 -0.000090906 -0.000118448 -0.000019929 7 1 -0.000007697 -0.000018345 -0.000007422 8 1 -0.000007864 -0.000011811 -0.000003393 9 1 -0.000033564 -0.000021783 0.000002535 10 1 -0.000005466 -0.000019064 -0.000009000 11 1 0.000001643 -0.000021418 0.000012790 12 1 0.000008172 -0.000024360 0.000008649 13 1 -0.000029606 0.000000293 0.000001016 14 1 -0.000003105 -0.000025579 0.000005046 15 1 0.000013856 0.000003540 -0.000006081 16 1 -0.000009867 0.000001224 0.000021832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181364 RMS 0.000067105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000207691 RMS 0.000044906 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 --- -0.09783 0.00370 0.01281 0.01534 0.01788 Eigenvalues --- 0.01908 0.02150 0.02208 0.02457 0.02782 Eigenvalues --- 0.02857 0.03218 0.03504 0.04028 0.04667 Eigenvalues --- 0.05995 0.07503 0.08725 0.09056 0.10382 Eigenvalues --- 0.11293 0.12127 0.12556 0.12958 0.14894 Eigenvalues --- 0.15410 0.17645 0.21706 0.32338 0.36069 Eigenvalues --- 0.38915 0.39191 0.39497 0.39604 0.39664 Eigenvalues --- 0.39797 0.39878 0.40512 0.40747 0.51810 Eigenvalues --- 0.54321 0.56382 Eigenvectors required to have negative eigenvalues: R8 A32 R16 D1 D2 1 0.42627 0.35928 0.30880 -0.24855 -0.21244 D5 D33 R12 A17 D13 1 0.20064 0.19660 -0.18361 -0.17368 0.17186 Angle between quadratic step and forces= 84.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040512 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58905 0.00010 0.00000 -0.00011 -0.00011 2.58895 R2 2.02355 -0.00003 0.00000 -0.00006 -0.00006 2.02349 R3 2.03010 0.00001 0.00000 0.00002 0.00002 2.03011 R4 2.63441 0.00021 0.00000 0.00071 0.00071 2.63512 R5 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R6 2.58898 0.00012 0.00000 -0.00003 -0.00003 2.58895 R7 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R8 4.17427 -0.00008 0.00000 0.00120 0.00120 4.17547 R9 2.03010 0.00001 0.00000 0.00002 0.00002 2.03011 R10 2.02351 0.00000 0.00000 -0.00001 -0.00001 2.02349 R11 4.69627 -0.00007 0.00000 -0.00068 -0.00068 4.69558 R12 2.60033 0.00008 0.00000 -0.00029 -0.00029 2.60004 R13 4.50733 0.00001 0.00000 0.00075 0.00075 4.50808 R14 2.02920 -0.00003 0.00000 -0.00008 -0.00008 2.02912 R15 2.02356 0.00001 0.00000 -0.00005 -0.00005 2.02351 R16 4.50740 -0.00009 0.00000 0.00069 0.00069 4.50808 R17 2.02911 0.00001 0.00000 0.00001 0.00001 2.02912 R18 2.02350 0.00002 0.00000 0.00001 0.00001 2.02351 A1 2.10867 0.00001 0.00000 0.00010 0.00010 2.10878 A2 2.09369 0.00000 0.00000 0.00005 0.00005 2.09373 A3 2.00108 -0.00003 0.00000 -0.00001 -0.00001 2.00107 A4 2.12003 0.00000 0.00000 0.00005 0.00005 2.12008 A5 2.07542 0.00000 0.00000 0.00006 0.00006 2.07547 A6 2.06428 0.00000 0.00000 -0.00002 -0.00002 2.06427 A7 2.11990 -0.00001 0.00000 0.00018 0.00018 2.12008 A8 2.06447 -0.00001 0.00000 -0.00020 -0.00020 2.06427 A9 2.07542 0.00001 0.00000 0.00005 0.00005 2.07547 A10 1.77378 -0.00012 0.00000 -0.00061 -0.00061 1.77317 A11 2.09379 0.00001 0.00000 -0.00005 -0.00005 2.09373 A12 2.10864 0.00001 0.00000 0.00013 0.00013 2.10877 A13 1.62320 -0.00011 0.00000 -0.00056 -0.00056 1.62264 A14 1.80476 0.00006 0.00000 0.00041 0.00041 1.80517 A15 2.00097 -0.00001 0.00000 0.00010 0.00010 2.00107 A16 1.52711 0.00004 0.00000 0.00027 0.00027 1.52738 A17 1.93340 0.00005 0.00000 -0.00011 -0.00011 1.93328 A18 1.90471 0.00002 0.00000 0.00018 0.00018 1.90489 A19 1.58880 0.00000 0.00000 -0.00026 -0.00026 1.58854 A20 1.72023 0.00001 0.00000 0.00031 0.00031 1.72055 A21 2.09004 -0.00002 0.00000 0.00007 0.00007 2.09010 A22 2.09376 0.00002 0.00000 0.00021 0.00021 2.09397 A23 1.30846 0.00000 0.00000 -0.00029 -0.00029 1.30817 A24 2.05429 0.00000 0.00000 -0.00107 -0.00107 2.05322 A25 2.00987 -0.00001 0.00000 0.00018 0.00018 2.01004 A26 1.72064 0.00006 0.00000 -0.00009 -0.00009 1.72055 A27 2.09005 -0.00003 0.00000 0.00005 0.00005 2.09010 A28 2.09395 0.00000 0.00000 0.00002 0.00002 2.09397 A29 1.30815 -0.00003 0.00000 0.00002 0.00002 1.30817 A30 2.05372 -0.00002 0.00000 -0.00050 -0.00050 2.05322 A31 2.00983 0.00002 0.00000 0.00021 0.00021 2.01004 A32 1.17806 -0.00014 0.00000 -0.00003 -0.00003 1.17803 D1 0.58287 0.00004 0.00000 -0.00070 -0.00070 0.58217 D2 -2.79373 0.00005 0.00000 -0.00025 -0.00025 -2.79398 D3 -2.99937 0.00000 0.00000 -0.00035 -0.00035 -2.99972 D4 -0.09278 0.00001 0.00000 0.00009 0.00009 -0.09269 D5 -1.76450 0.00001 0.00000 0.00055 0.00055 -1.76394 D6 1.79582 0.00004 0.00000 0.00021 0.00021 1.79603 D7 -0.00015 0.00003 0.00000 0.00015 0.00015 0.00000 D8 2.90817 0.00001 0.00000 0.00032 0.00032 2.90849 D9 -2.90818 0.00002 0.00000 -0.00031 -0.00031 -2.90849 D10 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D11 1.02620 -0.00003 0.00000 0.00000 0.00000 1.02620 D12 2.99967 -0.00003 0.00000 0.00005 0.00005 2.99972 D13 -0.58272 -0.00001 0.00000 0.00055 0.00055 -0.58217 D14 1.44911 -0.00002 0.00000 0.00007 0.00007 1.44918 D15 -1.88069 0.00000 0.00000 -0.00014 -0.00014 -1.88083 D16 0.09278 -0.00001 0.00000 -0.00009 -0.00009 0.09269 D17 2.79358 0.00001 0.00000 0.00040 0.00040 2.79398 D18 -1.45778 0.00000 0.00000 -0.00008 -0.00008 -1.45785 D19 -0.88251 -0.00002 0.00000 0.00020 0.00020 -0.88231 D20 -3.01375 -0.00001 0.00000 0.00019 0.00019 -3.01356 D21 -3.06381 0.00000 0.00000 0.00035 0.00035 -3.06346 D22 1.08814 0.00001 0.00000 0.00035 0.00035 1.08848 D23 -0.43962 -0.00001 0.00000 -0.00015 -0.00015 -0.43976 D24 -1.79254 -0.00001 0.00000 -0.00013 -0.00013 -1.79266 D25 1.81174 0.00001 0.00000 -0.00088 -0.00088 1.81086 D26 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D27 -1.35275 -0.00001 0.00000 -0.00015 -0.00015 -1.35290 D28 2.25152 0.00001 0.00000 -0.00090 -0.00090 2.25062 D29 1.35322 -0.00001 0.00000 -0.00032 -0.00032 1.35290 D30 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D31 -2.67861 0.00001 0.00000 -0.00105 -0.00105 -2.67966 D32 -2.25146 -0.00004 0.00000 0.00084 0.00084 -2.25062 D33 2.67880 -0.00003 0.00000 0.00086 0.00086 2.67966 D34 -0.00011 -0.00001 0.00000 0.00011 0.00011 0.00000 D35 2.02532 0.00006 0.00000 0.00035 0.00035 2.02568 D36 -2.18744 0.00002 0.00000 0.00042 0.00042 -2.18702 D37 -0.25264 0.00002 0.00000 0.00072 0.00072 -0.25192 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-6.889980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3941 -DE/DX = 0.0002 ! ! R5 R(2,7) 1.0745 -DE/DX = 0.0 ! ! R6 R(3,4) 1.37 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0745 -DE/DX = 0.0 ! ! R8 R(4,5) 2.2089 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0708 -DE/DX = 0.0 ! ! R11 R(4,14) 2.4852 -DE/DX = -0.0001 ! ! R12 R(5,6) 1.376 -DE/DX = 0.0001 ! ! R13 R(5,12) 2.3852 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0738 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0708 -DE/DX = 0.0 ! ! R16 R(6,9) 2.3852 -DE/DX = -0.0001 ! ! R17 R(6,15) 1.0738 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.8181 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.9594 -DE/DX = 0.0 ! ! A3 A(9,1,10) 114.6535 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.469 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.9125 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.2747 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4613 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.2853 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.9129 -DE/DX = 0.0 ! ! A10 A(3,4,5) 101.6301 -DE/DX = -0.0001 ! ! A11 A(3,4,11) 119.9651 -DE/DX = 0.0 ! ! A12 A(3,4,12) 120.8163 -DE/DX = 0.0 ! ! A13 A(3,4,14) 93.0028 -DE/DX = -0.0001 ! ! A14 A(5,4,11) 103.4051 -DE/DX = 0.0001 ! ! A15 A(11,4,12) 114.6469 -DE/DX = 0.0 ! ! A16 A(11,4,14) 87.4967 -DE/DX = 0.0 ! ! A17 A(12,4,14) 110.7754 -DE/DX = 0.0 ! ! A18 A(4,5,6) 109.1316 -DE/DX = 0.0 ! ! A19 A(4,5,13) 91.0317 -DE/DX = 0.0 ! ! A20 A(6,5,12) 98.5622 -DE/DX = 0.0 ! ! A21 A(6,5,13) 119.7503 -DE/DX = 0.0 ! ! A22 A(6,5,14) 119.9635 -DE/DX = 0.0 ! ! A23 A(12,5,13) 74.9692 -DE/DX = 0.0 ! ! A24 A(12,5,14) 117.7021 -DE/DX = 0.0 ! ! A25 A(13,5,14) 115.1568 -DE/DX = 0.0 ! ! A26 A(5,6,9) 98.5853 -DE/DX = 0.0001 ! ! A27 A(5,6,15) 119.7513 -DE/DX = 0.0 ! ! A28 A(5,6,16) 119.9744 -DE/DX = 0.0 ! ! A29 A(9,6,15) 74.9513 -DE/DX = 0.0 ! ! A30 A(9,6,16) 117.6697 -DE/DX = 0.0 ! ! A31 A(15,6,16) 115.155 -DE/DX = 0.0 ! ! A32 A(1,9,6) 67.498 -DE/DX = -0.0001 ! ! D1 D(9,1,2,3) 33.396 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -160.069 -DE/DX = 0.0001 ! ! D3 D(10,1,2,3) -171.8511 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) -5.3161 -DE/DX = 0.0 ! ! D5 D(2,1,9,6) -101.0982 -DE/DX = 0.0 ! ! D6 D(10,1,9,6) 102.8927 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0083 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 166.6257 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -166.6264 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0077 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 58.7969 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) 171.8683 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) -33.3873 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 83.0281 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) -107.7556 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 5.3157 -DE/DX = 0.0 ! ! D17 D(8,3,4,12) 160.0601 -DE/DX = 0.0 ! ! D18 D(8,3,4,14) -83.5244 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -50.5641 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) -172.6753 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -175.5432 -DE/DX = 0.0 ! ! D22 D(11,4,5,13) 62.3457 -DE/DX = 0.0 ! ! D23 D(4,5,6,9) -25.1881 -DE/DX = 0.0 ! ! D24 D(4,5,6,15) -102.7047 -DE/DX = 0.0 ! ! D25 D(4,5,6,16) 103.8048 -DE/DX = 0.0 ! ! D26 D(12,5,6,9) 0.0095 -DE/DX = 0.0 ! ! D27 D(12,5,6,15) -77.5071 -DE/DX = 0.0 ! ! D28 D(12,5,6,16) 129.0025 -DE/DX = 0.0 ! ! D29 D(13,5,6,9) 77.5341 -DE/DX = 0.0 ! ! D30 D(13,5,6,15) 0.0175 -DE/DX = 0.0 ! ! D31 D(13,5,6,16) -153.473 -DE/DX = 0.0 ! ! D32 D(14,5,6,9) -128.9993 -DE/DX = 0.0 ! ! D33 D(14,5,6,15) 153.4841 -DE/DX = 0.0 ! ! D34 D(14,5,6,16) -0.0064 -DE/DX = 0.0 ! ! D35 D(5,6,9,1) 116.0426 -DE/DX = 0.0001 ! ! D36 D(15,6,9,1) -125.3314 -DE/DX = 0.0 ! ! 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-0.00007206,0.00009091,0.00011845,0.00001993,0.00000770,0.00001835,0.0 0000742,0.00000786,0.00001181,0.00000339,0.00003356,0.00002178,-0.0000 0253,0.00000547,0.00001906,0.00000900,-0.00000164,0.00002142,-0.000012 79,-0.00000817,0.00002436,-0.00000865,0.00002961,-0.00000029,-0.000001 02,0.00000310,0.00002558,-0.00000505,-0.00001386,-0.00000354,0.0000060 8,0.00000987,-0.00000122,-0.00002183\\\@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 13:30:23 2011.